Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-27569.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 27570. 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=butenaBenz.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(cyclobutena)benzene at B3LYP/6-311+G** ------------------------------------------- Redundant internal coordinates taken from checkpoint file: butenaBenz.chk Charge = 0 Multiplicity = 1 C,0,-1.2078325296,0.,-0.7567847285 C,0,-1.2078325296,0.,0.7567847285 C,0,-0.0514785353,0.,1.4244060184 C,0,1.2593110649,0.,0.6676212899 C,0,1.2593110649,0.,-0.6676212899 C,0,-0.0514785353,0.,-1.4244060184 C,0,0.7444198152,0.,2.6629525734 C,0,-2.6783944852,0.,0.6867898156 C,0,-2.6783944852,0.,-0.6867898156 C,0,0.7444198152,0.,-2.6629525734 C,0,1.93397467,0.,-1.9761627577 C,0,1.93397467,0.,1.9761627577 H,0,0.4956508349,0.,-3.7154160616 H,0,2.9698192776,0.,-2.2869542452 H,0,2.9698192776,0.,2.2869542452 H,0,0.4956508349,0.,3.7154160616 H,0,-3.4654701124,0.,1.4284618164 H,0,-3.4654701124,0.,-1.4284618164 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3352 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4722 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3352 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4722 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5136 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4722 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3352 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.4722 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5136 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.4722 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.4722 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.3736 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0815 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3736 calculate D2E/DX2 analytically ! ! R16 R(8,17) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3736 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.0815 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0815 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 87.2749 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 152.7251 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 87.2749 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 152.7251 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 152.7251 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 87.2749 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 87.2749 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 152.7251 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 152.7251 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 87.2749 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 152.7251 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 87.2749 calculate D2E/DX2 analytically ! ! A19 A(3,7,12) 92.7251 calculate D2E/DX2 analytically ! ! A20 A(3,7,16) 133.9761 calculate D2E/DX2 analytically ! ! A21 A(12,7,16) 133.2988 calculate D2E/DX2 analytically ! ! A22 A(2,8,9) 92.7251 calculate D2E/DX2 analytically ! ! A23 A(2,8,17) 133.9761 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 133.2988 calculate D2E/DX2 analytically ! ! A25 A(1,9,8) 92.7251 calculate D2E/DX2 analytically ! ! A26 A(1,9,18) 133.9761 calculate D2E/DX2 analytically ! ! A27 A(8,9,18) 133.2988 calculate D2E/DX2 analytically ! ! A28 A(6,10,11) 92.7251 calculate D2E/DX2 analytically ! ! A29 A(6,10,13) 133.9761 calculate D2E/DX2 analytically ! ! A30 A(11,10,13) 133.2988 calculate D2E/DX2 analytically ! ! A31 A(5,11,10) 92.7251 calculate D2E/DX2 analytically ! ! A32 A(5,11,14) 133.9761 calculate D2E/DX2 analytically ! ! A33 A(10,11,14) 133.2988 calculate D2E/DX2 analytically ! ! A34 A(4,12,7) 92.7251 calculate D2E/DX2 analytically ! ! A35 A(4,12,15) 133.9761 calculate D2E/DX2 analytically ! ! A36 A(7,12,15) 133.2988 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(2,1,9,18) 180.0 calculate D2E/DX2 analytically ! ! D11 D(6,1,9,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(6,1,9,18) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,17) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,9) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,17) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,12) 180.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,16) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,12) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,16) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(3,4,12,7) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,4,12,15) 180.0 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,7) 180.0 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,15) 0.0 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D41 D(4,5,11,10) 180.0 calculate D2E/DX2 analytically ! ! D42 D(4,5,11,14) 0.0 calculate D2E/DX2 analytically ! ! D43 D(6,5,11,10) 0.0 calculate D2E/DX2 analytically ! ! D44 D(6,5,11,14) 180.0 calculate D2E/DX2 analytically ! ! D45 D(1,6,10,11) 180.0 calculate D2E/DX2 analytically ! ! D46 D(1,6,10,13) 0.0 calculate D2E/DX2 analytically ! ! D47 D(5,6,10,11) 0.0 calculate D2E/DX2 analytically ! ! D48 D(5,6,10,13) 180.0 calculate D2E/DX2 analytically ! ! D49 D(3,7,12,4) 0.0 calculate D2E/DX2 analytically ! ! D50 D(3,7,12,15) 180.0 calculate D2E/DX2 analytically ! ! D51 D(16,7,12,4) 180.0 calculate D2E/DX2 analytically ! ! D52 D(16,7,12,15) 0.0 calculate D2E/DX2 analytically ! ! D53 D(2,8,9,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,8,9,18) 180.0 calculate D2E/DX2 analytically ! ! D55 D(17,8,9,1) 180.0 calculate D2E/DX2 analytically ! ! D56 D(17,8,9,18) 0.0 calculate D2E/DX2 analytically ! ! D57 D(6,10,11,5) 0.0 calculate D2E/DX2 analytically ! ! D58 D(6,10,11,14) 180.0 calculate D2E/DX2 analytically ! ! D59 D(13,10,11,5) 180.0 calculate D2E/DX2 analytically ! ! D60 D(13,10,11,14) 0.0 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 -1.207833 0.000000 -0.756785 2 6 0 -1.207833 0.000000 0.756785 3 6 0 -0.051479 0.000000 1.424406 4 6 0 1.259311 0.000000 0.667621 5 6 0 1.259311 0.000000 -0.667621 6 6 0 -0.051479 0.000000 -1.424406 7 6 0 0.744420 0.000000 2.662953 8 6 0 -2.678394 0.000000 0.686790 9 6 0 -2.678394 0.000000 -0.686790 10 6 0 0.744420 0.000000 -2.662953 11 6 0 1.933975 0.000000 -1.976163 12 6 0 1.933975 0.000000 1.976163 13 1 0 0.495651 0.000000 -3.715416 14 1 0 2.969819 0.000000 -2.286954 15 1 0 2.969819 0.000000 2.286954 16 1 0 0.495651 0.000000 3.715416 17 1 0 -3.465470 0.000000 1.428462 18 1 0 -3.465470 0.000000 -1.428462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513569 0.000000 3 C 2.468754 1.335243 0.000000 4 C 2.848812 2.468754 1.513569 0.000000 5 C 2.468754 2.848812 2.468754 1.335243 0.000000 6 C 1.335243 2.468754 2.848812 2.468754 1.513569 7 C 3.937752 2.728510 1.472227 2.060694 3.370139 8 C 2.060694 1.472227 2.728510 3.937752 4.164127 9 C 1.472227 2.060694 3.370139 4.164127 3.937752 10 C 2.728510 3.937752 4.164127 3.370139 2.060694 11 C 3.370139 4.164127 3.937752 2.728510 1.472227 12 C 4.164127 3.370139 2.060694 1.472227 2.728510 13 H 3.413994 4.785649 5.168861 4.449067 3.142010 14 H 4.449067 5.168861 4.785649 3.413994 2.355436 15 H 5.168861 4.449067 3.142010 2.355436 3.413994 16 H 4.785649 3.413994 2.355436 3.142010 4.449067 17 H 3.142010 2.355436 3.413994 4.785649 5.168861 18 H 2.355436 3.142010 4.449067 5.168861 4.785649 6 7 8 9 10 6 C 0.000000 7 C 4.164127 0.000000 8 C 3.370139 3.952326 0.000000 9 C 2.728510 4.789199 1.373580 0.000000 10 C 1.472227 5.325905 4.789199 3.952326 0.000000 11 C 2.060694 4.789199 5.325905 4.789199 1.373580 12 C 3.937752 1.373580 4.789199 5.325905 4.789199 13 H 2.355436 6.383218 5.427152 4.387156 1.081464 14 H 3.142010 5.427152 6.383218 5.870506 2.256940 15 H 4.785649 2.256940 5.870506 6.383218 5.427152 16 H 5.168861 1.081464 4.387156 5.427152 6.383218 17 H 4.449067 4.387156 1.081464 2.256940 5.870506 18 H 3.413994 5.870506 2.256940 1.081464 4.387156 11 12 13 14 15 11 C 0.000000 12 C 3.952326 0.000000 13 H 2.256940 5.870506 0.000000 14 H 1.081464 4.387156 2.856924 0.000000 15 H 4.387156 1.081464 6.492300 4.573908 0.000000 16 H 5.870506 2.256940 7.430832 6.492300 2.856924 17 H 6.383218 5.427152 6.492300 7.430832 6.492300 18 H 5.427152 6.383218 4.573908 6.492300 7.430832 16 17 18 16 H 0.000000 17 H 4.573908 0.000000 18 H 6.492300 2.856924 0.000000 Stoichiometry C12H6 Framework group D3H[SGH(C12H6)] Deg. of freedom 6 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667621 1.259311 0.000000 2 6 0 1.424406 -0.051479 0.000000 3 6 0 0.756785 -1.207833 0.000000 4 6 0 -0.756785 -1.207833 0.000000 5 6 0 -1.424406 -0.051479 0.000000 6 6 0 -0.667621 1.259311 0.000000 7 6 0 0.686790 -2.678394 0.000000 8 6 0 2.662953 0.744420 0.000000 9 6 0 1.976163 1.933975 0.000000 10 6 0 -1.976163 1.933975 0.000000 11 6 0 -2.662953 0.744420 0.000000 12 6 0 -0.686790 -2.678394 0.000000 13 1 0 -2.286954 2.969819 0.000000 14 1 0 -3.715416 0.495651 0.000000 15 1 0 -1.428462 -3.465470 0.000000 16 1 0 1.428462 -3.465470 0.000000 17 1 0 3.715416 0.495651 0.000000 18 1 0 2.286954 2.969819 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930124 1.2930124 0.6465062 Standard basis: 6-311+G(d,p) (5D, 7F) There are 111 symmetry adapted basis functions of A1 symmetry. There are 39 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 39 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. 300 basis functions, 480 primitive gaussians, 312 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.4016578466 Hartrees. NAtoms= 18 NActive= 18 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 300 RedAO= T NBF= 111 39 111 39 NBsUse= 296 1.00D-06 NBFU= 110 39 108 39 Initial guess read from the checkpoint file: butenaBenz.chk Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (E') (E') (A1') (A1') (E') (E') (A2") (A2') (E') (E') (A1') (E") (E") (E') (E') (A2") (E") (E") Virtual (A1") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2") (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (A1') (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (E') (E') (A2') (E') (E') (A1") (E') (E') (A1') (E') (E') (A2') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A2") (A2') (E') (E') (E") (E") (A1') (A1") (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1') (A2') (E') (E') (A1") (E') (E') (E') (E') (A1') (A2') (A2") (E') (E') (A1') (A2") (E') (E') (A2') (E') (E') (A2') (E") (E") (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (E") (E") (A1') (A1") (E') (E') (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A2') (E') (E') (E') (E') (A2') (A1") (A2") (A1') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (E") (E") (E') (E') (A2') (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E") (E") (A1") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (E') (E') (E') (E') (A2') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (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) = -460.738332390 A.U. after 2 cycles Convg = 0.6431D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 296 NBasis= 300 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 296 NOA= 39 NOB= 39 NVA= 257 NVB= 257 **** Warning!!: The largest alpha MO coefficient is 0.39100627D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 2 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTT 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. 9 vectors were produced by pass 8. 6 vectors were produced by pass 9. 4 vectors were produced by pass 10. 4 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 1.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 129 with in-core refinement. Isotropic polarizability for W= 0.000000 149.44 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') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (E') (E') (A1') (A1') (E') (E') (A2") (A2') (E') (E') (A1') (E") (E") (E') (E') (A2") (E") (E") Virtual (A1") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2") (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (A1') (A2') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (E') (E') (A2') (E') (E') (A1") (E') (E') (A1') (E') (E') (A2') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A2") (A2') (E') (E') (E") (E") (A1') (A1") (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1') (A2') (E') (E') (A1") (E') (E') (E') (E') (A1') (A2') (A2") (E') (E') (A1') (A2") (E') (E') (A2') (E') (E') (A2') (E") (E") (E") (E") (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (E") (E") (A1') (A1") (E') (E') (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (A1") (E") (E") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A1") (E') (E') (A1') (E') (E') (E") (E") (A2') (E') (E') (E') (E') (A2') (A1") (A2") (A1') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (E") (E") (E') (E') (A2') (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E") (E") (A1") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2') (E') (E') (E') (E') (A2') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.19859 -10.19859 -10.19858 -10.19797 -10.19797 Alpha occ. eigenvalues -- -10.19797 -10.18682 -10.18669 -10.18669 -10.18595 Alpha occ. eigenvalues -- -10.18595 -10.18579 -0.91183 -0.87603 -0.87603 Alpha occ. eigenvalues -- -0.74356 -0.70263 -0.70263 -0.60808 -0.60808 Alpha occ. eigenvalues -- -0.60578 -0.55294 -0.55294 -0.54663 -0.45910 Alpha occ. eigenvalues -- -0.42824 -0.42824 -0.41637 -0.41082 -0.39611 Alpha occ. eigenvalues -- -0.39611 -0.36899 -0.35763 -0.35763 -0.31206 Alpha occ. eigenvalues -- -0.31206 -0.22269 -0.21918 -0.21918 Alpha virt. eigenvalues -- -0.06412 -0.04629 -0.04629 0.00799 0.01184 Alpha virt. eigenvalues -- 0.01184 0.03051 0.03051 0.04466 0.05172 Alpha virt. eigenvalues -- 0.05189 0.06544 0.06544 0.06557 0.07832 Alpha virt. eigenvalues -- 0.07832 0.07946 0.07946 0.09198 0.09198 Alpha virt. eigenvalues -- 0.10541 0.10541 0.12211 0.12614 0.12614 Alpha virt. eigenvalues -- 0.12985 0.14831 0.14831 0.15446 0.15780 Alpha virt. eigenvalues -- 0.16123 0.16343 0.16343 0.17689 0.17689 Alpha virt. eigenvalues -- 0.17918 0.17918 0.19479 0.20128 0.20128 Alpha virt. eigenvalues -- 0.21008 0.21178 0.21632 0.22132 0.22132 Alpha virt. eigenvalues -- 0.22683 0.22683 0.22895 0.23881 0.23881 Alpha virt. eigenvalues -- 0.27379 0.27379 0.27547 0.28063 0.28063 Alpha virt. eigenvalues -- 0.29134 0.30046 0.30046 0.30556 0.33686 Alpha virt. eigenvalues -- 0.33686 0.35563 0.39338 0.39417 0.39417 Alpha virt. eigenvalues -- 0.41389 0.42640 0.42640 0.46255 0.46255 Alpha virt. eigenvalues -- 0.50144 0.51254 0.51490 0.51490 0.53076 Alpha virt. eigenvalues -- 0.55261 0.55261 0.57033 0.58244 0.58621 Alpha virt. eigenvalues -- 0.58621 0.58790 0.58790 0.62418 0.63533 Alpha virt. eigenvalues -- 0.66413 0.66413 0.66426 0.67108 0.67108 Alpha virt. eigenvalues -- 0.70906 0.70906 0.71107 0.71107 0.73001 Alpha virt. eigenvalues -- 0.73721 0.73721 0.74112 0.76067 0.76425 Alpha virt. eigenvalues -- 0.76425 0.79740 0.80935 0.80935 0.81903 Alpha virt. eigenvalues -- 0.81903 0.82924 0.87847 0.88696 0.91078 Alpha virt. eigenvalues -- 0.91078 0.95361 0.96465 0.96815 0.96815 Alpha virt. eigenvalues -- 0.98435 0.99920 0.99920 1.00479 1.02740 Alpha virt. eigenvalues -- 1.02740 1.05495 1.05495 1.06358 1.06358 Alpha virt. eigenvalues -- 1.12268 1.17729 1.17729 1.18793 1.20828 Alpha virt. eigenvalues -- 1.20828 1.21519 1.23697 1.23697 1.42349 Alpha virt. eigenvalues -- 1.42369 1.42369 1.46262 1.47128 1.47233 Alpha virt. eigenvalues -- 1.47233 1.48027 1.48027 1.54236 1.54236 Alpha virt. eigenvalues -- 1.57259 1.57808 1.59507 1.63297 1.63297 Alpha virt. eigenvalues -- 1.69511 1.70241 1.70241 1.70346 1.70346 Alpha virt. eigenvalues -- 1.76291 1.76291 1.79265 1.79265 1.80243 Alpha virt. eigenvalues -- 1.83601 1.83601 1.84898 1.87600 1.90304 Alpha virt. eigenvalues -- 1.90304 1.92495 1.92495 1.93606 1.97547 Alpha virt. eigenvalues -- 1.98744 1.98744 2.02741 2.07427 2.07427 Alpha virt. eigenvalues -- 2.08098 2.13979 2.13979 2.15875 2.19866 Alpha virt. eigenvalues -- 2.19866 2.20716 2.23857 2.23857 2.32958 Alpha virt. eigenvalues -- 2.32958 2.39583 2.41648 2.41648 2.53693 Alpha virt. eigenvalues -- 2.53693 2.54149 2.54638 2.63095 2.64085 Alpha virt. eigenvalues -- 2.66704 2.67895 2.67895 2.70479 2.71042 Alpha virt. eigenvalues -- 2.71042 2.73422 2.73422 2.76500 2.80322 Alpha virt. eigenvalues -- 2.80322 2.81664 2.81664 2.82930 2.88356 Alpha virt. eigenvalues -- 2.88356 2.92172 2.92172 2.94601 3.01667 Alpha virt. eigenvalues -- 3.01667 3.08069 3.08936 3.11167 3.11167 Alpha virt. eigenvalues -- 3.13711 3.20254 3.20254 3.26318 3.27897 Alpha virt. eigenvalues -- 3.27897 3.36720 3.39822 3.39822 3.42646 Alpha virt. eigenvalues -- 3.44320 3.44320 3.68321 3.70814 3.80921 Alpha virt. eigenvalues -- 3.80921 4.03805 4.03805 4.17733 4.25073 Alpha virt. eigenvalues -- 4.25073 4.34666 4.34666 4.50247 4.76025 Alpha virt. eigenvalues -- 23.38735 23.69454 23.69454 23.77162 23.79902 Alpha virt. eigenvalues -- 23.79902 24.11676 24.20876 24.20876 24.42438 Alpha virt. eigenvalues -- 24.42438 24.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.655381 -7.878932 -2.122544 5.227009 -2.122544 -1.086673 2 C -7.878932 16.655381 -1.086673 -2.122544 5.227009 -2.122544 3 C -2.122544 -1.086673 16.655381 -7.878932 -2.122544 5.227009 4 C 5.227009 -2.122544 -7.878932 16.655381 -1.086673 -2.122544 5 C -2.122544 5.227009 -2.122544 -1.086673 16.655381 -7.878932 6 C -1.086673 -2.122544 5.227009 -2.122544 -7.878932 16.655381 7 C 2.720959 -1.481024 -5.429025 3.769644 -1.546746 -1.040867 8 C 3.769644 -5.429025 -1.481024 2.720959 -1.040867 -1.546746 9 C -5.429025 3.769644 -1.546746 -1.040867 2.720959 -1.481024 10 C -1.481024 2.720959 -1.040867 -1.546746 3.769644 -5.429025 11 C -1.546746 -1.040867 2.720959 -1.481024 -5.429025 3.769644 12 C -1.040867 -1.546746 3.769644 -5.429025 -1.481024 2.720959 13 H -0.026098 -0.001649 0.008651 -0.011401 0.011333 -0.025145 14 H -0.011401 0.008651 -0.001649 -0.026098 -0.025145 0.011333 15 H 0.008651 -0.011401 0.011333 -0.025145 -0.026098 -0.001649 16 H -0.001649 -0.026098 -0.025145 0.011333 -0.011401 0.008651 17 H 0.011333 -0.025145 -0.026098 -0.001649 0.008651 -0.011401 18 H -0.025145 0.011333 -0.011401 0.008651 -0.001649 -0.026098 7 8 9 10 11 12 1 C 2.720959 3.769644 -5.429025 -1.481024 -1.546746 -1.040867 2 C -1.481024 -5.429025 3.769644 2.720959 -1.040867 -1.546746 3 C -5.429025 -1.481024 -1.546746 -1.040867 2.720959 3.769644 4 C 3.769644 2.720959 -1.040867 -1.546746 -1.481024 -5.429025 5 C -1.546746 -1.040867 2.720959 3.769644 -5.429025 -1.481024 6 C -1.040867 -1.546746 -1.481024 -5.429025 3.769644 2.720959 7 C 11.781964 0.192017 -0.088155 -0.423586 -0.088155 -2.252492 8 C 0.192017 11.781964 -2.252492 -0.088155 -0.423586 -0.088155 9 C -0.088155 -2.252492 11.781964 0.192017 -0.088155 -0.423586 10 C -0.423586 -0.088155 0.192017 11.781964 -2.252492 -0.088155 11 C -0.088155 -0.423586 -0.088155 -2.252492 11.781964 0.192017 12 C -2.252492 -0.088155 -0.423586 -0.088155 0.192017 11.781964 13 H -0.000130 -0.002466 0.008007 0.350774 0.036042 -0.001800 14 H -0.002466 -0.000130 -0.001800 0.036042 0.350774 0.008007 15 H 0.036042 -0.001800 -0.000130 -0.002466 0.008007 0.350774 16 H 0.350774 0.008007 -0.002466 -0.000130 -0.001800 0.036042 17 H 0.008007 0.350774 0.036042 -0.001800 -0.000130 -0.002466 18 H -0.001800 0.036042 0.350774 0.008007 -0.002466 -0.000130 13 14 15 16 17 18 1 C -0.026098 -0.011401 0.008651 -0.001649 0.011333 -0.025145 2 C -0.001649 0.008651 -0.011401 -0.026098 -0.025145 0.011333 3 C 0.008651 -0.001649 0.011333 -0.025145 -0.026098 -0.011401 4 C -0.011401 -0.026098 -0.025145 0.011333 -0.001649 0.008651 5 C 0.011333 -0.025145 -0.026098 -0.011401 0.008651 -0.001649 6 C -0.025145 0.011333 -0.001649 0.008651 -0.011401 -0.026098 7 C -0.000130 -0.002466 0.036042 0.350774 0.008007 -0.001800 8 C -0.002466 -0.000130 -0.001800 0.008007 0.350774 0.036042 9 C 0.008007 -0.001800 -0.000130 -0.002466 0.036042 0.350774 10 C 0.350774 0.036042 -0.002466 -0.000130 -0.001800 0.008007 11 C 0.036042 0.350774 0.008007 -0.001800 -0.000130 -0.002466 12 C -0.001800 0.008007 0.350774 0.036042 -0.002466 -0.000130 13 H 0.529600 -0.000933 0.000000 0.000000 0.000000 -0.000075 14 H -0.000933 0.529600 -0.000075 0.000000 0.000000 0.000000 15 H 0.000000 -0.000075 0.529600 -0.000933 0.000000 0.000000 16 H 0.000000 0.000000 -0.000933 0.529600 -0.000075 0.000000 17 H 0.000000 0.000000 0.000000 -0.000075 0.529600 -0.000933 18 H -0.000075 0.000000 0.000000 0.000000 -0.000933 0.529600 Mulliken atomic charges: 1 1 C 0.379669 2 C 0.379669 3 C 0.379669 4 C 0.379669 5 C 0.379669 6 C 0.379669 7 C -0.504960 8 C -0.504960 9 C -0.504960 10 C -0.504960 11 C -0.504960 12 C -0.504960 13 H 0.125291 14 H 0.125291 15 H 0.125291 16 H 0.125291 17 H 0.125291 18 H 0.125291 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.379669 2 C 0.379669 3 C 0.379669 4 C 0.379669 5 C 0.379669 6 C 0.379669 7 C -0.379669 8 C -0.379669 9 C -0.379669 10 C -0.379669 11 C -0.379669 12 C -0.379669 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.014798 2 C -0.014871 3 C -0.014787 4 C -0.014787 5 C -0.014871 6 C -0.014798 7 C -0.038586 8 C -0.038565 9 C -0.038592 10 C -0.038592 11 C -0.038565 12 C -0.038586 13 H 0.053409 14 H 0.053416 15 H 0.053412 16 H 0.053412 17 H 0.053416 18 H 0.053409 Sum of APT charges= 0.00008 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014798 2 C -0.014871 3 C -0.014787 4 C -0.014787 5 C -0.014871 6 C -0.014798 7 C 0.014826 8 C 0.014852 9 C 0.014817 10 C 0.014817 11 C 0.014852 12 C 0.014826 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00008 Electronic spatial extent (au): = 1686.9332 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= -58.3748 YY= -58.3748 ZZ= -74.0112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2121 YY= 5.2121 ZZ= -10.4242 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9851 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9851 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.7084 YYYY= -1032.7084 ZZZZ= -89.7849 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -344.2361 XXZZ= -233.5449 YYZZ= -233.5449 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.764016578466D+02 E-N=-2.222020313956D+03 KE= 4.587242176607D+02 Symmetry A1 KE= 2.268555593214D+02 Symmetry A2 KE= 4.452617323243D+00 Symmetry B1 KE= 2.187818768734D+02 Symmetry B2 KE= 8.634164142656D+00 Exact polarizability: 189.399 0.000 189.402 0.000 0.000 69.517 Approx polarizability: 375.417 0.000 375.417 0.000 0.000 110.054 Full mass-weighted force constant matrix: Low frequencies --- -7.6502 -0.0567 -0.0266 -0.0266 8.4319 8.4319 Low frequencies --- 136.8409 214.6671 214.6671 Diagonal vibrational polarizability: 1.2838790 1.2832199 32.2368208 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 -- 136.8409 214.6669 214.6669 Red. masses -- 3.9673 3.6134 3.6134 Frc consts -- 0.0438 0.0981 0.0981 IR Inten -- 17.9889 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 -0.16 2 6 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 0.14 3 6 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.06 4 6 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.01 5 6 0.00 0.00 0.16 0.00 0.00 -0.12 0.00 0.00 0.10 6 6 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 -0.13 7 6 0.00 0.00 -0.13 0.00 0.00 0.23 0.00 0.00 -0.06 8 6 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.23 9 6 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 -0.17 10 6 0.00 0.00 -0.13 0.00 0.00 0.22 0.00 0.00 -0.08 11 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.22 12 6 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.15 13 1 0.00 0.00 -0.35 0.00 0.00 0.46 0.00 0.00 -0.21 14 1 0.00 0.00 -0.35 0.00 0.00 -0.19 0.00 0.00 0.47 15 1 0.00 0.00 -0.35 0.00 0.00 -0.41 0.00 0.00 -0.29 16 1 0.00 0.00 -0.35 0.00 0.00 0.50 0.00 0.00 -0.07 17 1 0.00 0.00 -0.35 0.00 0.00 -0.05 0.00 0.00 0.50 18 1 0.00 0.00 -0.35 0.00 0.00 -0.31 0.00 0.00 -0.40 4 5 6 A1" E' E' Frequencies -- 300.8602 340.0157 340.0157 Red. masses -- 2.8673 3.8519 3.8519 Frc consts -- 0.1529 0.2624 0.2624 IR Inten -- 0.0000 3.1143 3.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.02 0.16 0.00 0.02 -0.01 0.00 2 6 0.00 0.00 0.07 -0.11 0.06 0.00 0.10 -0.03 0.00 3 6 0.00 0.00 -0.07 -0.05 0.06 0.00 0.12 -0.08 0.00 4 6 0.00 0.00 0.07 0.01 0.03 0.00 0.13 0.09 0.00 5 6 0.00 0.00 -0.07 0.07 0.05 0.00 0.13 0.05 0.00 6 6 0.00 0.00 0.07 -0.02 0.15 0.00 0.01 0.05 0.00 7 6 0.00 0.00 -0.15 0.03 0.07 0.00 -0.19 -0.13 0.00 8 6 0.00 0.00 0.15 -0.01 -0.21 0.00 0.05 0.11 0.00 9 6 0.00 0.00 -0.15 0.22 -0.08 0.00 -0.04 0.06 0.00 10 6 0.00 0.00 0.15 -0.20 -0.06 0.00 -0.10 -0.08 0.00 11 6 0.00 0.00 -0.15 -0.01 -0.17 0.00 0.05 -0.17 0.00 12 6 0.00 0.00 0.15 0.03 0.03 0.00 -0.19 0.15 0.00 13 1 0.00 0.00 0.37 -0.40 -0.12 0.00 -0.24 -0.12 0.00 14 1 0.00 0.00 -0.37 0.04 -0.35 0.00 0.09 -0.34 0.00 15 1 0.00 0.00 0.37 0.05 0.01 0.00 -0.38 0.32 0.00 16 1 0.00 0.00 -0.37 0.07 0.11 0.00 -0.37 -0.30 0.00 17 1 0.00 0.00 0.37 -0.06 -0.44 0.00 0.07 0.22 0.00 18 1 0.00 0.00 -0.37 0.45 -0.15 0.00 -0.11 0.08 0.00 7 8 9 E" E" E' Frequencies -- 368.4065 368.4065 514.3366 Red. masses -- 4.2511 4.2511 7.9824 Frc consts -- 0.3399 0.3399 1.2442 IR Inten -- 0.0000 0.0000 0.0925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.00 0.00 0.25 0.14 0.15 0.00 2 6 0.00 0.00 -0.15 0.00 0.00 0.26 0.00 0.14 0.00 3 6 0.00 0.00 0.30 0.00 0.00 0.01 -0.22 0.17 0.00 4 6 0.00 0.00 0.30 0.00 0.00 0.00 -0.22 -0.14 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.26 -0.05 -0.15 0.00 6 6 0.00 0.00 -0.15 0.00 0.00 -0.26 0.13 -0.20 0.00 7 6 0.00 0.00 -0.06 0.00 0.00 -0.08 -0.19 0.14 0.00 8 6 0.00 0.00 -0.03 0.00 0.00 -0.09 0.12 0.16 0.00 9 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.20 0.21 0.00 10 6 0.00 0.00 0.10 0.00 0.00 0.02 0.18 -0.23 0.00 11 6 0.00 0.00 -0.04 0.00 0.00 0.09 0.06 -0.17 0.00 12 6 0.00 0.00 -0.06 0.00 0.00 0.08 -0.19 -0.09 0.00 13 1 0.00 0.00 0.36 0.00 0.00 0.33 0.26 -0.21 0.00 14 1 0.00 0.00 0.08 0.00 0.00 0.48 0.06 -0.13 0.00 15 1 0.00 0.00 -0.46 0.00 0.00 0.15 -0.12 -0.15 0.00 16 1 0.00 0.00 -0.45 0.00 0.00 -0.17 -0.12 0.21 0.00 17 1 0.00 0.00 0.10 0.00 0.00 -0.47 0.12 0.14 0.00 18 1 0.00 0.00 0.37 0.00 0.00 -0.31 0.26 0.19 0.00 10 11 12 E' A1' A2' Frequencies -- 514.3366 606.7842 656.7649 Red. masses -- 7.9824 5.5589 4.0218 Frc consts -- 1.2442 1.2059 1.0221 IR Inten -- 0.0928 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.23 0.00 0.05 0.11 0.00 -0.06 0.16 0.00 2 6 0.27 -0.06 0.00 0.12 -0.01 0.00 -0.11 0.13 0.00 3 6 0.05 0.13 0.00 0.07 -0.10 0.00 0.17 -0.03 0.00 4 6 -0.01 0.16 0.00 -0.07 -0.10 0.00 0.17 0.03 0.00 5 6 -0.27 -0.03 0.00 -0.12 -0.01 0.00 -0.11 -0.13 0.00 6 6 -0.06 -0.19 0.00 -0.05 0.11 0.00 -0.06 -0.16 0.00 7 6 0.02 0.24 0.00 -0.01 -0.23 0.00 0.00 -0.13 0.00 8 6 0.27 -0.05 0.00 0.20 0.13 0.00 -0.11 -0.07 0.00 9 6 0.09 -0.15 0.00 0.21 0.11 0.00 0.11 0.06 0.00 10 6 -0.13 -0.11 0.00 -0.21 0.11 0.00 0.11 -0.06 0.00 11 6 -0.29 -0.02 0.00 -0.20 0.13 0.00 -0.11 0.07 0.00 12 6 0.02 0.26 0.00 0.01 -0.23 0.00 0.00 0.13 0.00 13 1 -0.07 -0.08 0.00 -0.30 0.08 0.00 0.35 0.01 0.00 14 1 -0.31 0.08 0.00 -0.22 0.22 0.00 -0.17 0.31 0.00 15 1 0.00 0.29 0.00 0.08 -0.30 0.00 -0.18 0.30 0.00 16 1 0.03 0.25 0.00 -0.08 -0.30 0.00 -0.18 -0.30 0.00 17 1 0.29 0.05 0.00 0.22 0.22 0.00 -0.17 -0.31 0.00 18 1 0.01 -0.13 0.00 0.30 0.08 0.00 0.35 -0.01 0.00 13 14 15 E" E" A1" Frequencies -- 687.6501 687.6501 717.1335 Red. masses -- 5.5455 5.5455 7.3570 Frc consts -- 1.5450 1.5450 2.2292 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 -0.20 0.00 0.00 -0.27 0.00 0.00 0.30 2 6 0.00 0.00 0.09 0.00 0.00 0.32 0.00 0.00 -0.30 3 6 0.00 0.00 0.33 0.00 0.00 -0.04 0.00 0.00 0.30 4 6 0.00 0.00 -0.33 0.00 0.00 -0.08 0.00 0.00 -0.30 5 6 0.00 0.00 -0.13 0.00 0.00 0.31 0.00 0.00 0.30 6 6 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.30 7 6 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.08 8 6 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 0.08 9 6 0.00 0.00 0.06 0.00 0.00 0.14 0.00 0.00 -0.08 10 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 0.08 11 6 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.08 12 6 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.08 13 1 0.00 0.00 -0.27 0.00 0.00 0.35 0.00 0.00 0.27 14 1 0.00 0.00 0.22 0.00 0.00 -0.39 0.00 0.00 -0.27 15 1 0.00 0.00 0.44 0.00 0.00 0.06 0.00 0.00 0.27 16 1 0.00 0.00 -0.44 0.00 0.00 0.01 0.00 0.00 -0.27 17 1 0.00 0.00 -0.17 0.00 0.00 -0.41 0.00 0.00 0.27 18 1 0.00 0.00 0.23 0.00 0.00 0.38 0.00 0.00 -0.27 16 17 18 E" E" A2" Frequencies -- 778.9717 778.9717 794.5905 Red. masses -- 1.3435 1.3435 1.2708 Frc consts -- 0.4803 0.4803 0.4727 IR Inten -- 0.0000 0.0000 149.7799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.02 2 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.02 3 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.02 7 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.06 8 6 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.06 9 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.06 10 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.06 11 6 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.06 12 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.06 13 1 0.00 0.00 0.33 0.00 0.00 0.46 0.00 0.00 -0.40 14 1 0.00 0.00 0.31 0.00 0.00 0.47 0.00 0.00 -0.40 15 1 0.00 0.00 -0.57 0.00 0.00 0.06 0.00 0.00 -0.40 16 1 0.00 0.00 -0.57 0.00 0.00 0.04 0.00 0.00 -0.40 17 1 0.00 0.00 0.23 0.00 0.00 -0.52 0.00 0.00 -0.40 18 1 0.00 0.00 0.25 0.00 0.00 -0.51 0.00 0.00 -0.40 19 20 21 E" E" A1" Frequencies -- 908.5579 908.5579 910.0137 Red. masses -- 1.4305 1.4305 1.4832 Frc consts -- 0.6957 0.6957 0.7237 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 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.08 8 6 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.08 9 6 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.08 10 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.08 11 6 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.08 12 6 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 -0.08 13 1 0.00 0.00 0.38 0.00 0.00 -0.42 0.00 0.00 0.40 14 1 0.00 0.00 -0.35 0.00 0.00 0.45 0.00 0.00 -0.40 15 1 0.00 0.00 -0.55 0.00 0.00 -0.12 0.00 0.00 0.40 16 1 0.00 0.00 0.56 0.00 0.00 0.08 0.00 0.00 -0.40 17 1 0.00 0.00 0.18 0.00 0.00 0.54 0.00 0.00 0.40 18 1 0.00 0.00 -0.21 0.00 0.00 -0.52 0.00 0.00 -0.40 22 23 24 A2' A1' E' Frequencies -- 919.8414 950.3327 984.8042 Red. masses -- 8.0986 11.4735 2.7132 Frc consts -- 4.0372 6.1052 1.5504 IR Inten -- 0.0000 0.0000 0.1778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.07 0.00 -0.02 0.37 0.00 -0.01 0.11 0.00 2 6 0.05 0.22 0.00 0.31 -0.20 0.00 -0.03 0.09 0.00 3 6 0.17 0.15 0.00 0.33 -0.17 0.00 -0.01 0.07 0.00 4 6 0.17 -0.15 0.00 -0.33 -0.17 0.00 0.00 0.07 0.00 5 6 0.05 -0.22 0.00 -0.31 -0.20 0.00 0.02 0.09 0.00 6 6 -0.22 -0.07 0.00 0.02 0.37 0.00 0.00 0.10 0.00 7 6 -0.16 0.17 0.00 0.04 0.15 0.00 -0.03 -0.07 0.00 8 6 0.23 -0.05 0.00 -0.11 -0.11 0.00 0.14 -0.04 0.00 9 6 -0.07 -0.23 0.00 -0.15 -0.04 0.00 -0.10 -0.14 0.00 10 6 -0.07 0.23 0.00 0.15 -0.04 0.00 0.10 -0.13 0.00 11 6 0.23 0.05 0.00 0.11 -0.11 0.00 -0.12 -0.05 0.00 12 6 -0.16 -0.17 0.00 -0.04 0.15 0.00 0.05 -0.06 0.00 13 1 -0.13 0.20 0.00 0.05 -0.07 0.00 0.50 -0.01 0.00 14 1 0.24 -0.01 0.00 0.09 -0.01 0.00 -0.13 -0.01 0.00 15 1 -0.11 -0.22 0.00 0.04 0.08 0.00 0.27 -0.27 0.00 16 1 -0.11 0.22 0.00 -0.04 0.08 0.00 -0.28 -0.31 0.00 17 1 0.24 0.01 0.00 -0.09 -0.01 0.00 0.16 0.05 0.00 18 1 -0.13 -0.20 0.00 -0.05 -0.07 0.00 -0.47 -0.03 0.00 25 26 27 E' E' E' Frequencies -- 984.8042 1009.5257 1009.5257 Red. masses -- 2.7132 1.5288 1.5288 Frc consts -- 1.5504 0.9180 0.9180 IR Inten -- 0.1786 8.5857 8.5870 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 0.07 0.00 0.00 0.01 -0.07 0.00 2 6 0.09 -0.01 0.00 -0.04 0.06 0.00 0.05 0.04 0.00 3 6 0.10 -0.01 0.00 -0.03 0.05 0.00 0.07 0.04 0.00 4 6 0.11 0.02 0.00 -0.03 -0.06 0.00 -0.07 0.03 0.00 5 6 0.09 0.02 0.00 -0.03 -0.07 0.00 -0.05 0.04 0.00 6 6 0.07 0.02 0.00 0.07 0.01 0.00 0.00 -0.07 0.00 7 6 -0.10 0.14 0.00 0.03 -0.06 0.00 -0.04 0.00 0.00 8 6 -0.11 -0.06 0.00 0.05 -0.03 0.00 -0.04 -0.02 0.00 9 6 -0.04 0.07 0.00 -0.04 0.00 0.00 0.02 0.07 0.00 10 6 -0.02 -0.09 0.00 -0.04 -0.01 0.00 -0.02 0.07 0.00 11 6 -0.12 0.05 0.00 0.05 0.03 0.00 0.05 -0.02 0.00 12 6 -0.09 -0.14 0.00 0.03 0.06 0.00 0.04 0.00 0.00 13 1 -0.14 -0.12 0.00 -0.54 -0.16 0.00 0.01 0.08 0.00 14 1 -0.23 0.46 0.00 -0.03 0.35 0.00 0.15 -0.41 0.00 15 1 0.12 -0.35 0.00 -0.14 0.22 0.00 0.38 -0.32 0.00 16 1 0.08 0.31 0.00 -0.10 -0.19 0.00 -0.40 -0.34 0.00 17 1 -0.21 -0.46 0.00 -0.01 -0.31 0.00 -0.15 -0.45 0.00 18 1 -0.20 0.12 0.00 -0.53 0.15 0.00 -0.06 0.09 0.00 28 29 30 A1' E' E' Frequencies -- 1057.6779 1092.0722 1092.0722 Red. masses -- 1.1991 9.5709 9.5709 Frc consts -- 0.7904 6.7252 6.7252 IR Inten -- 0.0000 0.5629 0.5638 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.02 0.28 0.00 -0.02 -0.37 0.00 2 6 0.01 0.01 0.00 0.40 -0.20 0.00 -0.14 0.07 0.00 3 6 0.00 -0.02 0.00 -0.39 0.26 0.00 -0.05 0.03 0.00 4 6 0.00 -0.02 0.00 0.29 0.20 0.00 0.26 0.17 0.00 5 6 -0.01 0.01 0.00 -0.16 -0.08 0.00 -0.39 -0.19 0.00 6 6 -0.02 0.01 0.00 0.00 -0.09 0.00 -0.03 0.46 0.00 7 6 0.04 -0.03 0.00 -0.04 -0.18 0.00 -0.07 -0.03 0.00 8 6 0.05 -0.02 0.00 -0.14 -0.10 0.00 0.02 0.10 0.00 9 6 0.01 0.05 0.00 -0.14 0.01 0.00 0.12 0.07 0.00 10 6 -0.01 0.05 0.00 0.00 0.07 0.00 0.19 -0.04 0.00 11 6 -0.05 -0.02 0.00 0.08 0.01 0.00 0.11 -0.15 0.00 12 6 -0.04 -0.03 0.00 0.08 -0.14 0.00 -0.02 -0.12 0.00 13 1 0.37 0.17 0.00 -0.25 0.00 0.00 -0.03 -0.11 0.00 14 1 0.04 -0.40 0.00 0.13 -0.20 0.00 0.05 0.12 0.00 15 1 -0.33 0.24 0.00 -0.15 0.08 0.00 0.06 -0.20 0.00 16 1 0.33 0.24 0.00 0.06 -0.09 0.00 0.15 0.19 0.00 17 1 -0.04 -0.40 0.00 -0.13 -0.04 0.00 -0.06 -0.23 0.00 18 1 -0.37 0.17 0.00 0.19 -0.08 0.00 0.17 0.07 0.00 31 32 33 A2' E' E' Frequencies -- 1129.3483 1176.5406 1176.5406 Red. masses -- 2.1785 2.6956 2.6956 Frc consts -- 1.6371 2.1984 2.1984 IR Inten -- 0.0000 0.0845 0.0842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 0.00 0.13 -0.07 0.00 -0.10 -0.01 0.00 2 6 0.13 0.01 0.00 0.00 0.14 0.00 0.06 0.10 0.00 3 6 -0.05 0.12 0.00 0.10 0.12 0.00 0.09 0.02 0.00 4 6 -0.05 -0.12 0.00 -0.01 -0.06 0.00 -0.13 0.11 0.00 5 6 0.13 -0.01 0.00 -0.05 0.00 0.00 -0.04 0.17 0.00 6 6 -0.08 0.10 0.00 0.16 0.03 0.00 -0.05 -0.06 0.00 7 6 0.03 -0.01 0.00 0.02 -0.01 0.00 0.04 -0.12 0.00 8 6 -0.02 0.02 0.00 -0.12 -0.02 0.00 0.03 0.02 0.00 9 6 -0.01 0.03 0.00 -0.08 -0.09 0.00 -0.04 -0.03 0.00 10 6 -0.01 -0.03 0.00 -0.01 0.03 0.00 0.09 -0.09 0.00 11 6 -0.02 -0.02 0.00 -0.10 0.03 0.00 0.08 -0.01 0.00 12 6 0.03 0.01 0.00 -0.02 -0.09 0.00 -0.04 -0.09 0.00 13 1 0.38 0.08 0.00 -0.07 0.03 0.00 -0.45 -0.27 0.00 14 1 -0.12 0.37 0.00 0.02 -0.50 0.00 0.06 0.17 0.00 15 1 -0.26 0.29 0.00 -0.40 0.26 0.00 -0.22 0.07 0.00 16 1 -0.26 -0.29 0.00 -0.06 -0.10 0.00 0.45 0.25 0.00 17 1 -0.12 -0.37 0.00 -0.03 0.43 0.00 -0.05 -0.30 0.00 18 1 0.38 -0.08 0.00 0.32 -0.23 0.00 0.32 -0.14 0.00 34 35 36 E' E' A2' Frequencies -- 1295.3951 1295.3951 1343.5239 Red. masses -- 1.9322 1.9322 2.5977 Frc consts -- 1.9103 1.9103 2.7626 IR Inten -- 7.7168 7.7115 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.07 0.00 0.00 -0.08 -0.06 0.00 2 6 -0.04 -0.04 0.00 -0.01 -0.06 0.00 0.09 0.04 0.00 3 6 -0.05 -0.05 0.00 0.00 -0.03 0.00 -0.01 0.10 0.00 4 6 0.05 -0.06 0.00 0.01 0.03 0.00 -0.01 -0.10 0.00 5 6 0.04 -0.05 0.00 0.00 0.05 0.00 0.09 -0.04 0.00 6 6 0.02 0.03 0.00 -0.07 0.00 0.00 -0.08 0.06 0.00 7 6 -0.01 0.03 0.00 0.04 0.14 0.00 -0.04 -0.11 0.00 8 6 0.10 0.10 0.00 -0.01 -0.03 0.00 -0.08 -0.09 0.00 9 6 -0.11 -0.02 0.00 0.09 0.03 0.00 0.12 0.03 0.00 10 6 0.09 -0.01 0.00 0.11 -0.04 0.00 0.12 -0.03 0.00 11 6 -0.10 0.10 0.00 -0.02 0.05 0.00 -0.08 0.09 0.00 12 6 0.00 0.05 0.00 0.04 -0.13 0.00 -0.04 0.11 0.00 13 1 -0.37 -0.15 0.00 -0.34 -0.18 0.00 -0.34 -0.17 0.00 14 1 0.03 -0.50 0.00 0.05 -0.24 0.00 0.02 -0.38 0.00 15 1 0.12 -0.05 0.00 -0.44 0.31 0.00 0.32 -0.21 0.00 16 1 -0.05 0.00 0.00 -0.45 -0.32 0.00 0.32 0.21 0.00 17 1 -0.04 -0.53 0.00 0.04 0.15 0.00 0.02 0.38 0.00 18 1 0.42 -0.18 0.00 -0.27 0.15 0.00 -0.34 0.17 0.00 37 38 39 A1' E' E' Frequencies -- 1450.8744 1477.8767 1477.8767 Red. masses -- 4.5289 4.8360 4.8360 Frc consts -- 5.6170 6.2231 6.2231 IR Inten -- 0.0000 11.4019 11.4148 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.00 0.06 0.00 -0.03 0.00 0.00 2 6 0.00 0.05 0.00 0.03 -0.04 0.00 0.04 0.01 0.00 3 6 -0.05 -0.03 0.00 -0.01 0.03 0.00 -0.05 0.01 0.00 4 6 0.05 -0.03 0.00 0.01 -0.02 0.00 0.05 0.03 0.00 5 6 0.00 0.05 0.00 0.01 0.04 0.00 -0.05 -0.01 0.00 6 6 -0.05 -0.03 0.00 0.01 -0.05 0.00 0.02 0.03 0.00 7 6 0.22 0.02 0.00 0.07 0.00 0.00 0.33 0.02 0.00 8 6 0.09 -0.21 0.00 -0.14 0.29 0.00 -0.05 0.08 0.00 9 6 -0.13 0.18 0.00 0.17 -0.27 0.00 0.06 -0.08 0.00 10 6 0.13 0.18 0.00 0.13 0.20 0.00 -0.13 -0.19 0.00 11 6 -0.09 -0.21 0.00 -0.11 -0.22 0.00 0.11 0.20 0.00 12 6 -0.22 0.02 0.00 -0.08 0.01 0.00 -0.32 0.02 0.00 13 1 -0.33 0.08 0.00 -0.31 0.12 0.00 0.32 -0.10 0.00 14 1 -0.23 0.24 0.00 -0.26 0.24 0.00 0.24 -0.19 0.00 15 1 0.09 -0.32 0.00 0.04 -0.12 0.00 0.08 -0.44 0.00 16 1 -0.09 -0.32 0.00 0.00 -0.09 0.00 -0.09 -0.45 0.00 17 1 0.23 0.24 0.00 -0.34 -0.30 0.00 -0.10 -0.07 0.00 18 1 0.33 0.08 0.00 -0.42 -0.15 0.00 -0.14 -0.04 0.00 40 41 42 A1' E' E' Frequencies -- 1763.2615 1771.0706 1771.0706 Red. masses -- 10.4678 11.3066 11.3066 Frc consts -- 19.1751 20.8955 20.8955 IR Inten -- 0.0000 0.0011 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.00 0.00 0.52 0.02 0.00 0.17 -0.03 0.00 2 6 0.18 0.32 0.00 -0.23 -0.33 0.00 0.17 0.34 0.00 3 6 -0.19 -0.31 0.00 0.22 0.35 0.00 -0.15 -0.33 0.00 4 6 0.19 -0.31 0.00 -0.09 0.09 0.00 -0.25 0.47 0.00 5 6 -0.18 0.32 0.00 0.09 -0.08 0.00 0.27 -0.46 0.00 6 6 -0.36 0.00 0.00 -0.53 0.00 0.00 -0.16 0.04 0.00 7 6 -0.07 0.07 0.00 0.03 -0.07 0.00 0.06 0.02 0.00 8 6 -0.10 0.03 0.00 0.00 0.06 0.00 -0.07 0.00 0.00 9 6 -0.02 -0.10 0.00 -0.06 0.00 0.00 -0.01 -0.07 0.00 10 6 0.02 -0.10 0.00 0.06 -0.04 0.00 0.03 0.06 0.00 11 6 0.10 0.03 0.00 0.04 0.05 0.00 -0.06 0.04 0.00 12 6 0.07 0.07 0.00 -0.06 -0.04 0.00 0.03 -0.06 0.00 13 1 0.03 -0.15 0.00 -0.05 -0.11 0.00 -0.07 0.04 0.00 14 1 0.15 0.04 0.00 0.07 -0.03 0.00 -0.07 -0.10 0.00 15 1 0.11 0.10 0.00 -0.06 -0.08 0.00 -0.10 0.03 0.00 16 1 -0.11 0.10 0.00 0.11 -0.05 0.00 -0.05 -0.07 0.00 17 1 -0.15 0.04 0.00 -0.02 -0.08 0.00 -0.10 0.06 0.00 18 1 -0.03 -0.15 0.00 0.08 -0.07 0.00 -0.03 -0.10 0.00 43 44 45 A2' E' E' Frequencies -- 3203.2141 3204.3280 3204.3280 Red. masses -- 1.0875 1.0879 1.0879 Frc consts -- 6.5741 6.5812 6.5812 IR Inten -- 0.0000 0.4140 0.4135 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 -0.03 0.00 -0.01 0.01 0.00 -0.03 0.04 0.00 8 6 -0.03 0.01 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 9 6 0.01 0.03 0.00 -0.01 -0.04 0.00 0.01 0.03 0.00 10 6 0.01 -0.03 0.00 0.01 -0.04 0.00 0.01 -0.02 0.00 11 6 -0.03 -0.01 0.00 -0.05 -0.01 0.00 -0.02 0.00 0.00 12 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 13 1 -0.12 0.39 0.00 -0.15 0.51 0.00 -0.06 0.21 0.00 14 1 0.40 0.09 0.00 0.52 0.12 0.00 0.19 0.05 0.00 15 1 -0.28 -0.30 0.00 0.06 0.06 0.00 0.39 0.41 0.00 16 1 -0.28 0.30 0.00 0.07 -0.07 0.00 0.39 -0.41 0.00 17 1 0.40 -0.09 0.00 -0.44 0.10 0.00 0.35 -0.08 0.00 18 1 -0.12 -0.39 0.00 0.13 0.42 0.00 -0.11 -0.35 0.00 46 47 48 E' E' A1' Frequencies -- 3228.9222 3228.9222 3230.1281 Red. masses -- 1.1103 1.1103 1.1105 Frc consts -- 6.8205 6.8205 6.8267 IR Inten -- 14.4733 14.4745 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 0.01 -0.01 0.00 0.04 -0.04 0.00 0.03 -0.03 0.00 8 6 0.04 -0.01 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 9 6 0.01 0.04 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 10 6 0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 11 6 0.05 0.02 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 12 6 -0.01 -0.01 0.00 -0.04 -0.04 0.00 -0.03 -0.03 0.00 13 1 -0.15 0.51 0.00 -0.06 0.20 0.00 0.11 -0.39 0.00 14 1 -0.52 -0.13 0.00 -0.19 -0.05 0.00 0.39 0.10 0.00 15 1 0.06 0.06 0.00 0.39 0.41 0.00 0.28 0.29 0.00 16 1 -0.07 0.07 0.00 -0.39 0.41 0.00 -0.28 0.29 0.00 17 1 -0.44 0.11 0.00 0.35 -0.09 0.00 -0.39 0.10 0.00 18 1 -0.12 -0.42 0.00 0.10 0.36 0.00 -0.11 -0.39 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 Molecular mass: 150.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1395.764761395.764762791.52952 X 0.93311 0.35959 0.00000 Y -0.35959 0.93311 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) 0.06205 0.06205 0.03103 Rotational constants (GHZ): 1.29301 1.29301 0.64651 Zero-point vibrational energy 342595.4 (Joules/Mol) 81.88226 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 196.88 308.86 308.86 432.87 489.21 (Kelvin) 489.21 530.05 530.05 740.01 740.01 873.03 944.94 989.37 989.37 1031.79 1120.77 1120.77 1143.24 1307.21 1307.21 1309.31 1323.44 1367.32 1416.91 1416.91 1452.48 1452.48 1521.76 1571.25 1571.25 1624.88 1692.78 1692.78 1863.78 1863.78 1933.03 2087.48 2126.33 2126.33 2536.94 2548.17 2548.17 4608.71 4610.31 4610.31 4645.69 4645.69 4647.43 Zero-point correction= 0.130488 (Hartree/Particle) Thermal correction to Energy= 0.138810 Thermal correction to Enthalpy= 0.139754 Thermal correction to Gibbs Free Energy= 0.099154 Sum of electronic and zero-point Energies= -460.607845 Sum of electronic and thermal Energies= -460.599523 Sum of electronic and thermal Enthalpies= -460.598579 Sum of electronic and thermal Free Energies= -460.639179 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.104 34.604 85.450 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.928 Rotational 0.889 2.981 26.516 Vibrational 85.327 28.642 18.006 Vibration 1 0.614 1.917 2.848 Vibration 2 0.645 1.819 2.004 Vibration 3 0.645 1.819 2.004 Vibration 4 0.693 1.672 1.412 Vibration 5 0.720 1.596 1.212 Vibration 6 0.720 1.596 1.212 Vibration 7 0.741 1.537 1.086 Vibration 8 0.741 1.537 1.086 Vibration 9 0.869 1.218 0.623 Vibration 10 0.869 1.218 0.623 Vibration 11 0.965 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.246872D-45 -45.607528 -105.015213 Total V=0 0.258532D+15 14.412514 33.186039 Vib (Bot) 0.245611D-58 -58.609752 -134.953942 Vib (Bot) 1 0.148718D+01 0.172364 0.396882 Vib (Bot) 2 0.923483D+00 -0.034571 -0.079603 Vib (Bot) 3 0.923483D+00 -0.034571 -0.079603 Vib (Bot) 4 0.631804D+00 -0.199418 -0.459177 Vib (Bot) 5 0.546102D+00 -0.262726 -0.604950 Vib (Bot) 6 0.546102D+00 -0.262726 -0.604950 Vib (Bot) 7 0.494717D+00 -0.305644 -0.703770 Vib (Bot) 8 0.494717D+00 -0.305644 -0.703770 Vib (Bot) 9 0.315456D+00 -0.501062 -1.153737 Vib (Bot) 10 0.315456D+00 -0.501062 -1.153737 Vib (Bot) 11 0.244365D+00 -0.611961 -1.409092 Vib (V=0) 0.257211D+02 1.410289 3.247311 Vib (V=0) 1 0.206898D+01 0.315757 0.727057 Vib (V=0) 2 0.155015D+01 0.190374 0.438353 Vib (V=0) 3 0.155015D+01 0.190374 0.438353 Vib (V=0) 4 0.130571D+01 0.115848 0.266750 Vib (V=0) 5 0.124042D+01 0.093570 0.215453 Vib (V=0) 6 0.124042D+01 0.093570 0.215453 Vib (V=0) 7 0.120338D+01 0.080403 0.185135 Vib (V=0) 8 0.120338D+01 0.080403 0.185135 Vib (V=0) 9 0.109120D+01 0.037903 0.087274 Vib (V=0) 10 0.109120D+01 0.037903 0.087274 Vib (V=0) 11 0.105652D+01 0.023878 0.054980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722430D+08 7.858796 18.095546 Rotational 0.139132D+06 5.143428 11.843182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115725 0.000000000 -0.000371868 2 6 0.000115725 0.000000000 0.000371868 3 6 -0.000379909 0.000000000 0.000085713 4 6 0.000264184 0.000000000 -0.000286155 5 6 0.000264184 0.000000000 0.000286155 6 6 -0.000379909 0.000000000 -0.000085713 7 6 0.000185204 0.000000000 -0.000101566 8 6 -0.000004644 0.000000000 -0.000211174 9 6 -0.000004644 0.000000000 0.000211174 10 6 0.000185204 0.000000000 0.000101566 11 6 -0.000180560 0.000000000 -0.000109609 12 6 -0.000180560 0.000000000 0.000109609 13 1 -0.000024253 0.000000000 -0.000033991 14 1 0.000041564 0.000000000 0.000004008 15 1 0.000041564 0.000000000 -0.000004008 16 1 -0.000024253 0.000000000 0.000033991 17 1 -0.000017311 0.000000000 0.000037999 18 1 -0.000017311 0.000000000 -0.000037999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379909 RMS 0.000148338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236849 RMS 0.000052105 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 --- 0.00298 0.00298 0.00330 0.00487 0.00859 Eigenvalues --- 0.00859 0.01146 0.01361 0.01361 0.01429 Eigenvalues --- 0.01708 0.01708 0.03071 0.04241 0.04241 Eigenvalues --- 0.09182 0.09222 0.09222 0.09304 0.09317 Eigenvalues --- 0.09317 0.12331 0.12331 0.12651 0.17276 Eigenvalues --- 0.17276 0.17550 0.20547 0.20701 0.20701 Eigenvalues --- 0.25344 0.26089 0.27481 0.27481 0.27796 Eigenvalues --- 0.27796 0.36304 0.36304 0.36328 0.36693 Eigenvalues --- 0.36727 0.36727 0.43670 0.44121 0.44121 Eigenvalues --- 0.53324 0.53324 0.574421000.000001000.00000 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 --- 1000.000001000.00000 Angle between quadratic step and forces= 13.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018260 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86023 0.00024 0.00000 0.00139 0.00139 2.86162 R2 2.52324 -0.00011 0.00000 -0.00035 -0.00035 2.52289 R3 2.78211 0.00003 0.00000 0.00004 0.00004 2.78215 R4 2.52324 -0.00011 0.00000 -0.00035 -0.00035 2.52289 R5 2.78211 0.00003 0.00000 0.00004 0.00004 2.78215 R6 2.86023 0.00024 0.00000 0.00139 0.00139 2.86162 R7 2.78211 0.00003 0.00000 0.00004 0.00004 2.78215 R8 2.52324 -0.00011 0.00000 -0.00035 -0.00035 2.52289 R9 2.78211 0.00003 0.00000 0.00004 0.00004 2.78215 R10 2.86023 0.00024 0.00000 0.00139 0.00139 2.86162 R11 2.78211 0.00003 0.00000 0.00004 0.00004 2.78215 R12 2.78211 0.00003 0.00000 0.00004 0.00004 2.78215 R13 2.59569 -0.00009 0.00000 -0.00039 -0.00039 2.59530 R14 2.04367 0.00004 0.00000 0.00012 0.00012 2.04379 R15 2.59569 -0.00009 0.00000 -0.00039 -0.00039 2.59530 R16 2.04367 0.00004 0.00000 0.00012 0.00012 2.04379 R17 2.04367 0.00004 0.00000 0.00012 0.00012 2.04379 R18 2.59569 -0.00009 0.00000 -0.00039 -0.00039 2.59530 R19 2.04367 0.00004 0.00000 0.00012 0.00012 2.04379 R20 2.04367 0.00004 0.00000 0.00012 0.00012 2.04379 R21 2.04367 0.00004 0.00000 0.00012 0.00012 2.04379 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 1.52323 -0.00006 0.00000 -0.00032 -0.00032 1.52291 A3 2.66556 0.00006 0.00000 0.00032 0.00032 2.66588 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.52323 -0.00006 0.00000 -0.00032 -0.00032 1.52291 A6 2.66556 0.00006 0.00000 0.00032 0.00032 2.66588 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.66556 0.00006 0.00000 0.00032 0.00032 2.66588 A9 1.52323 -0.00006 0.00000 -0.00032 -0.00032 1.52291 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 1.52323 -0.00006 0.00000 -0.00032 -0.00032 1.52291 A12 2.66556 0.00006 0.00000 0.00032 0.00032 2.66588 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.66556 0.00006 0.00000 0.00032 0.00032 2.66588 A15 1.52323 -0.00006 0.00000 -0.00032 -0.00032 1.52291 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.66556 0.00006 0.00000 0.00032 0.00032 2.66588 A18 1.52323 -0.00006 0.00000 -0.00032 -0.00032 1.52291 A19 1.61836 0.00006 0.00000 0.00032 0.00032 1.61868 A20 2.33832 -0.00005 0.00000 -0.00036 -0.00036 2.33796 A21 2.32650 -0.00001 0.00000 0.00004 0.00004 2.32655 A22 1.61836 0.00006 0.00000 0.00032 0.00032 1.61868 A23 2.33832 -0.00005 0.00000 -0.00036 -0.00036 2.33796 A24 2.32650 -0.00001 0.00000 0.00004 0.00004 2.32655 A25 1.61836 0.00006 0.00000 0.00032 0.00032 1.61868 A26 2.33832 -0.00005 0.00000 -0.00036 -0.00036 2.33796 A27 2.32650 -0.00001 0.00000 0.00004 0.00004 2.32655 A28 1.61836 0.00006 0.00000 0.00032 0.00032 1.61868 A29 2.33832 -0.00005 0.00000 -0.00036 -0.00036 2.33796 A30 2.32650 -0.00001 0.00000 0.00004 0.00004 2.32655 A31 1.61836 0.00006 0.00000 0.00032 0.00032 1.61868 A32 2.33832 -0.00005 0.00000 -0.00036 -0.00036 2.33796 A33 2.32650 -0.00001 0.00000 0.00004 0.00004 2.32655 A34 1.61836 0.00006 0.00000 0.00032 0.00032 1.61868 A35 2.33832 -0.00005 0.00000 -0.00036 -0.00036 2.33796 A36 2.32650 -0.00001 0.00000 0.00004 0.00004 2.32655 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-8.394470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.3352 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.4722 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3352 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.4722 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5136 -DE/DX = 0.0002 ! ! R7 R(3,7) 1.4722 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3352 -DE/DX = -0.0001 ! ! R9 R(4,12) 1.4722 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5136 -DE/DX = 0.0002 ! ! R11 R(5,11) 1.4722 -DE/DX = 0.0 ! ! R12 R(6,10) 1.4722 -DE/DX = 0.0 ! ! R13 R(7,12) 1.3736 -DE/DX = -0.0001 ! ! R14 R(7,16) 1.0815 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3736 -DE/DX = -0.0001 ! ! R16 R(8,17) 1.0815 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0815 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3736 -DE/DX = -0.0001 ! ! R19 R(10,13) 1.0815 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0815 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,9) 87.2749 -DE/DX = -0.0001 ! ! A3 A(6,1,9) 152.7251 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 87.2749 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 152.7251 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,7) 152.7251 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 87.2749 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 120.0 -DE/DX = 0.0 ! ! A11 A(3,4,12) 87.2749 -DE/DX = -0.0001 ! ! A12 A(5,4,12) 152.7251 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.0 -DE/DX = 0.0 ! ! A14 A(4,5,11) 152.7251 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 87.2749 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,10) 152.7251 -DE/DX = 0.0001 ! ! A18 A(5,6,10) 87.2749 -DE/DX = -0.0001 ! ! A19 A(3,7,12) 92.7251 -DE/DX = 0.0001 ! ! A20 A(3,7,16) 133.9761 -DE/DX = 0.0 ! ! A21 A(12,7,16) 133.2988 -DE/DX = 0.0 ! ! A22 A(2,8,9) 92.7251 -DE/DX = 0.0001 ! ! A23 A(2,8,17) 133.9761 -DE/DX = 0.0 ! ! A24 A(9,8,17) 133.2988 -DE/DX = 0.0 ! ! A25 A(1,9,8) 92.7251 -DE/DX = 0.0001 ! ! A26 A(1,9,18) 133.9761 -DE/DX = 0.0 ! ! A27 A(8,9,18) 133.2988 -DE/DX = 0.0 ! ! A28 A(6,10,11) 92.7251 -DE/DX = 0.0001 ! ! A29 A(6,10,13) 133.9761 -DE/DX = 0.0 ! ! A30 A(11,10,13) 133.2988 -DE/DX = 0.0 ! ! A31 A(5,11,10) 92.7251 -DE/DX = 0.0001 ! ! A32 A(5,11,14) 133.9761 -DE/DX = 0.0 ! ! A33 A(10,11,14) 133.2988 -DE/DX = 0.0 ! ! A34 A(4,12,7) 92.7251 -DE/DX = 0.0001 ! ! A35 A(4,12,15) 133.9761 -DE/DX = 0.0 ! ! A36 A(7,12,15) 133.2988 -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(2,1,9,18) 180.0 -DE/DX = 0.0 ! ! D11 D(6,1,9,8) 180.0 -DE/DX = 0.0 ! ! D12 D(6,1,9,18) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(1,2,8,17) 180.0 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0 -DE/DX = 0.0 ! ! D20 D(3,2,8,17) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D24 D(7,3,4,12) 0.0 -DE/DX = 0.0 ! ! D25 D(2,3,7,12) 180.0 -DE/DX = 0.0 ! ! D26 D(2,3,7,16) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,7,12) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,7,16) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(12,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(3,4,12,7) 0.0 -DE/DX = 0.0 ! ! D34 D(3,4,12,15) 180.0 -DE/DX = 0.0 ! ! D35 D(5,4,12,7) 180.0 -DE/DX = 0.0 ! ! D36 D(5,4,12,15) 0.0 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D40 D(11,5,6,10) 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,11,10) 180.0 -DE/DX = 0.0 ! ! D42 D(4,5,11,14) 0.0 -DE/DX = 0.0 ! ! D43 D(6,5,11,10) 0.0 -DE/DX = 0.0 ! ! D44 D(6,5,11,14) 180.0 -DE/DX = 0.0 ! ! D45 D(1,6,10,11) 180.0 -DE/DX = 0.0 ! ! D46 D(1,6,10,13) 0.0 -DE/DX = 0.0 ! ! D47 D(5,6,10,11) 0.0 -DE/DX = 0.0 ! ! D48 D(5,6,10,13) 180.0 -DE/DX = 0.0 ! ! D49 D(3,7,12,4) 0.0 -DE/DX = 0.0 ! ! D50 D(3,7,12,15) 180.0 -DE/DX = 0.0 ! ! D51 D(16,7,12,4) 180.0 -DE/DX = 0.0 ! ! D52 D(16,7,12,15) 0.0 -DE/DX = 0.0 ! ! D53 D(2,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(2,8,9,18) 180.0 -DE/DX = 0.0 ! ! D55 D(17,8,9,1) 180.0 -DE/DX = 0.0 ! ! D56 D(17,8,9,18) 0.0 -DE/DX = 0.0 ! ! D57 D(6,10,11,5) 0.0 -DE/DX = 0.0 ! ! D58 D(6,10,11,14) 180.0 -DE/DX = 0.0 ! ! D59 D(13,10,11,5) 180.0 -DE/DX = 0.0 ! ! D60 D(13,10,11,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-SMB09\Freq\RB3LYP\6-311+G(d,p)\C12H6\SMB\07-Sep-2005\0\\# B3L YP/6-311+G** GUESS=READ GEOM=CHECKPOINT FREQ=NORAMAN\\tris(cyclobutena )benzene at B3LYP/6-311+G**\\0,1\C,-1.2078325296,0.,-0.7567847285\C,-1 .2078325296,0.,0.7567847285\C,-0.0514785353,0.,1.4244060184\C,1.259311 0649,0.,0.6676212899\C,1.2593110649,0.,-0.6676212899\C,-0.0514785353,0 .,-1.4244060184\C,0.7444198152,0.,2.6629525734\C,-2.6783944852,0.,0.68 67898156\C,-2.6783944852,0.,-0.6867898156\C,0.7444198152,0.,-2.6629525 734\C,1.93397467,0.,-1.9761627577\C,1.93397467,0.,1.9761627577\H,0.495 6508349,0.,-3.7154160616\H,2.9698192776,0.,-2.2869542452\H,2.969819277 6,0.,2.2869542452\H,0.4956508349,0.,3.7154160616\H,-3.4654701124,0.,1. 4284618164\H,-3.4654701124,0.,-1.4284618164\\Version=AM64L-G03RevC.02\ State=1-A1'\HF=-460.7383324\RMSD=6.431e-09\RMSF=1.483e-04\Dipole=0.,0. ,0.\DipoleDeriv=-0.0043807,0.,-0.024307,0.,-0.0321893,0.,-0.0009384,0. ,-0.0078242,-0.004348,0.,0.0243118,0.,-0.0323247,0.,0.0009405,0.,-0.00 79412,0.0039939,0.,-0.0038664,0.,-0.0322239,0.,0.0195501,0.,-0.0161323 ,-0.017892,0.,0.0069143,0.,-0.0322239,0.,-0.0165022,0.,0.0057536,-0.01 79775,0.,-0.0069285,0.,-0.0323247,0.,0.0164428,0.,0.0056883,0.0039682, 0.,0.0038818,0.,-0.0321893,0.,-0.0194867,0.,-0.0161732,0.0841167,0.,0. 1532545,0.,-0.1330512,0.,-0.0229901,0.,-0.0668238,0.0272541,0.,0.00980 61,0.,-0.1329648,0.,0.1859118,0.,-0.0099829,0.0273919,0.,-0.00972,0.,- 0.133095,0.,-0.1859778,0.,-0.0100743,0.0840319,0.,-0.1532767,0.,-0.133 095,0.,0.0229812,0.,-0.0667143,-0.085422,0.,0.1208582,0.,-0.1329648,0. ,-0.0552474,0.,0.1026932,-0.0854948,0.,-0.1209153,0.,-0.1330512,0.,0.0 553292,0.,0.1027877,0.0775684,0.,-0.0043598,0.,0.1653261,0.,0.0126855, 0.,-0.0826669,-0.0389853,0.,0.0799878,0.,0.1653293,0.,0.0629256,0.,0.0 339046,-0.0389949,0.,-0.0799854,0.,0.1653219,0.,-0.0629331,0.,0.033909 ,0.0775686,0.,0.0043648,0.,0.1653219,0.,-0.0126874,0.,-0.0826544,-0.04 62012,0.,0.0587595,0.,0.1653293,0.,0.0758217,0.,0.0411205,-0.0462132,0 .,-0.0587799,0.,0.1653261,0.,-0.0758252,0.,0.0411147\Polar=189.4000282 ,0.,69.5172957,0.0011978,0.,189.4014113\PG=D03H [SGH(C12H6)]\NImag=0\\ 0.77217960,0.,0.11468658,-0.22506729,0.,0.48315069,-0.06715204,0.,0.00 163895,0.77217960,0.,-0.06041706,0.,0.,0.11468658,-0.00163895,0.,-0.15 899866,0.22506729,0.,0.48315069,-0.00037023,0.,-0.02890279,-0.38333010 ,0.,-0.17271556,0.75032191,0.,-0.00123225,0.,0.,-0.03525294,0.,0.,0.11 468658,-0.02725841,0.,-0.01943707,-0.15354222,0.,-0.19496509,0.2376868 4,0.,0.50500838,0.00230432,0.,0.01021839,-0.03898887,0.,-0.00660630,-0 .13603700,0.,0.04140970,0.36049393,0.,-0.00275579,0.,0.,-0.00123225,0. ,0.,-0.06041706,0.,0.,0.11468658,0.00629392,0.,-0.00722907,-0.00496192 ,0.,0.01918157,0.03813180,0.,-0.09011369,0.01261955,0.,0.89483636,-0.0 3898887,0.,0.00660630,0.00230432,0.,-0.01021839,0.00964815,0.,0.021474 30,-0.10078258,0.,-0.00958667,0.36049393,0.,-0.00123225,0.,0.,-0.00275 579,0.,0.,-0.00123225,0.,0.,-0.03525294,0.,0.,0.11468658,0.00496192,0. ,0.01918157,-0.00629392,0.,-0.00722907,0.02311868,0.,-0.02945545,0.009 58667,0.,-0.47751261,-0.01261955,0.,0.89483636,-0.38333010,0.,0.172715 56,-0.00037023,0.,0.02890279,-0.01199576,0.,0.00196223,0.00964815,0.,- 0.02311868,-0.13603700,0.,-0.03813180,0.75032191,0.,-0.03525294,0.,0., -0.00123225,0.,0.,-0.00275579,0.,0.,-0.00123225,0.,0.,-0.06041706,0.,0 .,0.11468658,0.15354222,0.,-0.19496509,0.02725841,0.,-0.01943707,-0.00 196223,0.,0.00707101,-0.02147430,0.,-0.02945545,-0.04140970,0.,-0.0901 1369,-0.23768684,0.,0.50500838,-0.00319149,0.,-0.00001020,-0.01984482, 0.,-0.02183767,-0.09041773,0.,-0.06185368,0.01473781,0.,0.04765362,-0. 00106074,0.,-0.00916280,-0.00226225,0.,-0.00482871,0.51336747,0.,0.009 66119,0.,0.,-0.00118797,0.,0.,-0.05320528,0.,0.,0.01554390,0.,0.,0.002 74004,0.,0.,-0.00001912,0.,0.,0.11264039,0.00090552,0.,-0.00104416,-0. 00469624,0.,-0.00419124,-0.06463784,0.,-0.18200771,0.03307559,0.,-0.12 006230,0.00366886,0.,0.00898990,-0.00097354,0.,-0.00393116,-0.16764817 ,0.,0.78846099,-0.05140550,0.,0.07126345,-0.21388265,0.,0.00664466,-0. 01959415,0.,-0.00484096,-0.00119331,0.,-0.00024813,-0.00602638,0.,0.00 119968,0.00409829,0.,0.00069029,0.00651629,0.,-0.00100118,0.57450003,0 .,0.01554390,0.,0.,-0.05320528,0.,0.,-0.00118797,0.,0.,0.00966119,0.,0 .,-0.00001912,0.,0.,0.00274004,0.,0.,-0.00050312,0.,0.,0.11264039,0.08 584148,0.,-0.05391899,0.00942882,0.,-0.05854279,-0.02198240,0.,-0.0044 4191,-0.00116384,0.,-0.00304234,-0.00265549,0.,-0.00016703,-0.01214137 ,0.,0.00383087,0.00491929,0.,0.00425416,-0.20294307,0.,0.72732843,-0.2 1388265,0.,-0.00664466,-0.05140550,0.,-0.07126345,0.00409829,0.,-0.000 69029,-0.00602638,0.,-0.00119968,-0.00119331,0.,0.00024813,-0.01959415 ,0.,0.00484096,0.00181241,0.,0.00240602,-0.08521262,0.,-0.00955411,0.5 7450003,0.,-0.05320528,0.,0.,0.01554390,0.,0.,0.00274004,0.,0.,-0.0000 1912,0.,0.,0.00966119,0.,0.,-0.00118797,0.,0.,0.00067446,0.,0.,-0.0552 0775,0.,0.,0.11264039,-0.00942882,0.,-0.05854279,-0.08584148,0.,-0.053 91899,0.01214137,0.,0.00383087,0.00265549,0.,-0.00016703,0.00116384,0. ,-0.00304234,0.02198240,0.,-0.00444191,-0.00587819,0.,-0.00026305,0.00 955411,0.,-0.41576145,0.20294307,0.,0.72732843,-0.01984482,0.,0.021837 67,-0.00319149,0.,0.00001020,-0.00226225,0.,0.00482871,-0.00106074,0., 0.00916280,0.01473781,0.,-0.04765362,-0.09041773,0.,0.06185368,-0.0050 5859,0.,-0.00164789,0.00181241,0.,0.00587819,0.00651629,0.,-0.00491929 ,0.51336747,0.,-0.00118797,0.,0.,0.00966119,0.,0.,-0.00001912,0.,0.,0. 00274004,0.,0.,0.01554390,0.,0.,-0.05320528,0.,0.,-0.00036885,0.,0.,0. 00067446,0.,0.,-0.00050312,0.,0.,0.11264039,0.00469624,0.,-0.00419124, -0.00090552,0.,-0.00104416,0.00097354,0.,-0.00393116,-0.00366886,0.,0. 00898990,-0.03307559,0.,-0.12006230,0.06463784,0.,-0.18200771,0.001647 89,0.,-0.00021799,-0.00240602,0.,-0.00026305,0.00100118,0.,0.00425416, 0.16764817,0.,0.78846099,0.00885619,0.,-0.00939440,-0.00100148,0.,0.00 024563,-0.00196868,0.,-0.00161150,0.00338489,0.,-0.00871544,-0.1043377 8,0.,0.07267458,-0.12131905,0.,0.04547687,0.00175931,0.,-0.00237536,-0 .00142814,0.,-0.00044815,-0.00124768,0.,0.00411144,-0.33312424,0.,-0.1 5268595,0.86487519,0.,0.00274004,0.,0.,-0.00001912,0.,0.,0.00966119,0. ,0.,-0.00118797,0.,0.,-0.05320528,0.,0.,0.01554390,0.,0.,0.00067446,0. ,0.,-0.00036885,0.,0.,0.00067446,0.,0.,-0.05520775,0.,0.,0.11264039,0. 00343726,0.,-0.00092703,0.00410080,0.,-0.00519192,-0.00069579,0.,-0.00 226697,0.00842599,0.,-0.02742095,0.06989042,0.,-0.16808766,0.03089884, 0.,0.01599456,0.00590884,0.,-0.00020995,-0.00374393,0.,-0.00384844,-0. 00417276,0.,0.00279704,-0.13357773,0.,-0.16784983,-0.03529490,0.,0.436 95328,-0.00100148,0.,-0.00024563,0.00885619,0.,0.00939440,-0.12131905, 0.,-0.04547687,-0.10433778,0.,-0.07267458,0.00338489,0.,0.00871544,-0. 00196868,0.,0.00161150,-0.33312424,0.,0.15268595,-0.00124768,0.,-0.004 11144,-0.00142814,0.,0.00044815,0.00175931,0.,0.00237536,0.00312310,0. ,-0.00296024,0.86487519,0.,-0.00001912,0.,0.,0.00274004,0.,0.,0.015543 90,0.,0.,-0.05320528,0.,0.,-0.00118797,0.,0.,0.00966119,0.,0.,-0.05520 775,0.,0.,0.00067446,0.,0.,-0.00036885,0.,0.,0.00067446,0.,0.,-0.00050 312,0.,0.,0.11264039,-0.00410080,0.,-0.00519192,-0.00343726,0.,-0.0009 2703,-0.03089884,0.,0.01599456,-0.06989042,0.,-0.16808766,-0.00842599, 0.,-0.02742095,0.00069579,0.,-0.00226697,0.13357773,0.,-0.16784983,0.0 0417276,0.,0.00279704,0.00374393,0.,-0.00384844,-0.00590884,0.,-0.0002 0995,0.00296024,0.,0.00764735,0.03529490,0.,0.43695328,0.00106537,0.,0 .00085864,-0.00048112,0.,0.00038605,-0.00042814,0.,-0.00013694,0.00187 594,0.,-0.00006298,-0.00221812,0.,-0.00132177,0.00914917,0.,0.00859140 ,-0.00004923,0.,-0.00021923,-0.00004409,0.,0.00026926,-0.00001306,0.,- 0.00015988,-0.07784933,0.,-0.06286086,0.00698708,0.,-0.01815145,0.0001 5457,0.,0.00005313,0.06219420,0.,-0.00049339,0.,0.,0.00006492,0.,0.,-0 .00052754,0.,0.,0.00077111,0.,0.,0.01181452,0.,0.,0.00104560,0.,0.,-0. 00015912,0.,0.,0.00001373,0.,0.,-0.00004455,0.,0.,-0.03519615,0.,0.,0. 00584778,0.,0.,-0.00190877,0.,0.,0.02068145,0.00002134,0.,-0.00091246, 0.00042049,0.,0.00007980,0.00013148,0.,0.00000804,-0.00144531,0.,-0.00 063943,0.00026353,0.,-0.00614046,-0.01088037,0.,-0.00340951,0.00011494 ,0.,-0.00002083,0.00016683,0.,-0.00032449,-0.00009029,0.,0.00008806,-0 .06613639,0.,-0.33190383,0.00530168,0.,-0.00221544,-0.00000710,0.,0.00 002153,0.07234178,0.,0.34556553,-0.00066370,0.,0.00002095,-0.00010337, 0.,-0.00005603,0.00028881,0.,-0.00002402,-0.00003696,0.,0.00065777,-0. 00126100,0.,-0.00487006,-0.00561811,0.,0.00222652,-0.00006556,0.,0.000 17922,-0.00007309,0.,0.00012872,0.00007472,0.,0.00003900,-0.00547892,0 .,0.01249894,-0.32424766,0.,0.07612175,-0.00004555,0.,-0.00007153,-0.0 0011572,0.,-0.00044134,0.33737252,0.,0.00077111,0.,0.,-0.00052754,0.,0 .,0.00006492,0.,0.,-0.00049339,0.,0.,0.00104560,0.,0.,0.01181452,0.,0. ,0.00001373,0.,0.,-0.00015912,0.,0.,-0.00190877,0.,0.,0.00584778,0.,0. ,-0.03519615,0.,0.,-0.00004455,0.,0.,-0.00263591,0.,0.,0.02068145,0.00 140328,0.,0.00190021,-0.00032445,0.,-0.00031673,-0.00005847,0.,-0.0006 9013,0.00149507,0.,0.00018988,0.01460171,0.,0.00700065,0.00064122,0.,- 0.00274047,0.00028166,0.,-0.00030302,-0.00020546,0.,0.00000303,0.00009 923,0.,0.00010138,-0.01095420,0.,0.01025056,0.07939728,0.,-0.08550551, -0.00014113,0.,0.00012054,0.00033328,0.,-0.00005333,-0.08653249,0.,0.0 7038721,-0.00010337,0.,0.00005603,-0.00066370,0.,-0.00002095,-0.005618 11,0.,-0.00222652,-0.00126100,0.,0.00487006,-0.00003696,0.,-0.00065777 ,0.00028881,0.,0.00002402,-0.00547892,0.,-0.01249894,0.00007472,0.,-0. 00003900,-0.00007309,0.,-0.00012872,-0.00006556,0.,-0.00017922,-0.0000 4555,0.,0.00007153,-0.32424766,0.,-0.07612175,0.00000427,0.,-0.0000197 9,0.00005317,0.,-0.00007071,0.33737252,0.,-0.00052754,0.,0.,0.00077111 ,0.,0.,0.01181452,0.,0.,0.00104560,0.,0.,-0.00049339,0.,0.,0.00006492, 0.,0.,0.00584778,0.,0.,-0.00190877,0.,0.,-0.00015912,0.,0.,0.00001373, 0.,0.,-0.00004455,0.,0.,-0.03519615,0.,0.,0.00002147,0.,0.,0.00011605, 0.,0.,0.02068145,0.00032445,0.,-0.00031673,-0.00140328,0.,0.00190021,- 0.00064122,0.,-0.00274047,-0.01460171,0.,0.00700065,-0.00149507,0.,0.0 0018988,0.00005847,0.,-0.00069013,0.01095420,0.,0.01025056,-0.00009923 ,0.,0.00010138,0.00020546,0.,0.00000303,-0.00028166,0.,-0.00030302,0.0 0014113,0.,0.00012054,-0.07939728,0.,-0.08550551,0.00003193,0.,-0.0000 5177,0.00007071,0.,-0.00025142,0.08653249,0.,0.07038721,-0.00048112,0. ,-0.00038605,0.00106537,0.,-0.00085864,0.00914917,0.,-0.00859140,-0.00 221812,0.,0.00132177,0.00187594,0.,0.00006298,-0.00042814,0.,0.0001369 4,-0.07784933,0.,0.06286086,-0.00001306,0.,0.00015988,-0.00004409,0.,- 0.00026926,-0.00004923,0.,0.00021923,0.00015457,0.,-0.00005313,0.00698 708,0.,0.01815145,-0.00001339,0.,0.00000893,0.00000427,0.,-0.00003193, -0.00011572,0.,-0.00033328,0.06219420,0.,0.00006492,0.,0.,-0.00049339, 0.,0.,0.00104560,0.,0.,0.01181452,0.,0.,0.00077111,0.,0.,-0.00052754,0 .,0.,-0.03519615,0.,0.,-0.00004455,0.,0.,0.00001373,0.,0.,-0.00015912, 0.,0.,-0.00190877,0.,0.,0.00584778,0.,0.,0.00056778,0.,0.,0.00002147,0 .,0.,-0.00263591,0.,0.,0.02068145,-0.00042049,0.,0.00007980,-0.0000213 4,0.,-0.00091246,0.01088037,0.,-0.00340951,-0.00026353,0.,-0.00614046, 0.00144531,0.,-0.00063943,-0.00013148,0.,0.00000804,0.06613639,0.,-0.3 3190383,0.00009029,0.,0.00008806,-0.00016683,0.,-0.00032449,-0.0001149 4,0.,-0.00002083,0.00000710,0.,0.00002153,-0.00530168,0.,-0.00221544,- 0.00000893,0.,-0.00006436,0.00001979,0.,-0.00005177,0.00044134,0.,-0.0 0005333,-0.07234178,0.,0.34556553,-0.00470165,0.,0.00117033,0.00072131 ,0.,0.01574620,-0.00079904,0.,0.00105508,-0.00040968,0.,-0.00046174,-0 .00009864,0.,-0.00032172,0.00064252,0.,0.00215743,0.00017110,0.,-0.000 01604,-0.21253276,0.,0.14389590,0.00564930,0.,-0.00452932,0.00003486,0 .,0.00007621,0.00001723,0.,-0.00015331,-0.00044322,0.,0.00006361,-0.00 004301,0.,0.00004709,-0.00005162,0.,0.00001314,-0.00003250,0.,-0.00005 316,-0.00017527,0.,-0.00020260,0.21207288,0.,0.01181452,0.,0.,0.001045 60,0.,0.,-0.00049339,0.,0.,0.00006492,0.,0.,-0.00052754,0.,0.,0.000771 11,0.,0.,-0.00004455,0.,0.,-0.03519615,0.,0.,0.00584778,0.,0.,-0.00190 877,0.,0.,-0.00015912,0.,0.,0.00001373,0.,0.,0.00002147,0.,0.,0.000567 78,0.,0.,0.00002147,0.,0.,0.00011605,0.,0.,0.02068145,0.00275564,0.,-0 .00365693,-0.00372558,0.,0.00501834,0.00021778,0.,0.00095196,-0.000427 30,0.,0.00000836,-0.00005330,0.,-0.00032146,0.00077510,0.,0.00059399,0 .00005356,0.,-0.00009611,0.14062038,0.,-0.19722041,0.01892382,0.,-0.00 087766,0.00001599,0.,0.00014124,0.00018086,0.,-0.00008729,-0.00003882, 0.,0.00007464,-0.00000463,0.,-0.00000448,0.00003100,0.,-0.00002613,-0. 00000144,0.,-0.00001500,-0.00006118,0.,-0.00002298,-0.15887427,0.,0.19 568685,0.00072131,0.,-0.01574620,-0.00470165,0.,-0.00117033,0.00064252 ,0.,-0.00215743,-0.00009864,0.,0.00032172,-0.00040968,0.,0.00046174,-0 .00079904,0.,-0.00105508,0.00003486,0.,-0.00007621,0.00564930,0.,0.004 52932,-0.21253276,0.,-0.14389590,0.00017110,0.,0.00001604,-0.00044322, 0.,-0.00006361,0.00001723,0.,0.00015331,-0.00017527,0.,0.00020260,-0.0 0003250,0.,0.00005316,-0.00005162,0.,-0.00001314,-0.00004301,0.,-0.000 04709,-0.00002213,0.,-0.00038731,0.21207288,0.,0.00104560,0.,0.,0.0118 1452,0.,0.,0.00077111,0.,0.,-0.00052754,0.,0.,0.00006492,0.,0.,-0.0004 9339,0.,0.,-0.00190877,0.,0.,0.00584778,0.,0.,-0.03519615,0.,0.,-0.000 04455,0.,0.,0.00001373,0.,0.,-0.00015912,0.,0.,0.00011605,0.,0.,0.0000 2147,0.,0.,0.00056778,0.,0.,0.00002147,0.,0.,-0.00263591,0.,0.,0.02068 145,0.00372558,0.,0.00501834,-0.00275564,0.,-0.00365693,-0.00077510,0. ,0.00059399,0.00005330,0.,-0.00032146,0.00042730,0.,0.00000836,-0.0002 1778,0.,0.00095196,-0.00001599,0.,0.00014124,-0.01892382,0.,-0.0008776 6,-0.14062038,0.,-0.19722041,-0.00005356,0.,-0.00009611,0.00003882,0., 0.00007464,-0.00018086,0.,-0.00008729,0.00006118,0.,-0.00002298,0.0000 0144,0.,-0.00001500,-0.00003100,0.,-0.00002613,0.00000463,0.,-0.000004 48,0.00038731,0.,-0.00014691,0.15887427,0.,0.19568685\\-0.00011573,0., 0.00037187,-0.00011573,0.,-0.00037187,0.00037991,0.,-0.00008571,-0.000 26418,0.,0.00028615,-0.00026418,0.,-0.00028615,0.00037991,0.,0.0000857 1,-0.00018520,0.,0.00010157,0.00000464,0.,0.00021117,0.00000464,0.,-0. 00021117,-0.00018520,0.,-0.00010157,0.00018056,0.,0.00010961,0.0001805 6,0.,-0.00010961,0.00002425,0.,0.00003399,-0.00004156,0.,-0.00000401,- 0.00004156,0.,0.00000401,0.00002425,0.,-0.00003399,0.00001731,0.,-0.00 003800,0.00001731,0.,0.00003800\\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 1 hours 19 minutes 26.4 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 7 18:36:48 2005.