Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/528293/Gau-27575.inp" -scrdir="/scratch/webmo-13362/528293/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27576. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C10H10Fe ferrocene D5h ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 C 1 B10 2 A9 3 D8 0 C 11 B11 1 A10 2 D9 0 C 12 B12 11 A11 1 D10 0 C 13 B13 12 A12 11 D11 0 C 11 B14 12 A13 13 D12 0 H 15 B15 11 A14 12 D13 0 H 14 B16 15 A15 11 D14 0 H 13 B17 14 A16 15 D15 0 H 12 B18 11 A17 15 D16 0 H 11 B19 12 A18 13 D17 0 Fe 1 B20 2 A19 3 D18 0 Variables: B1 1.42786 B2 1.42786 B3 1.42786 B4 1.42786 B5 1.08241 B6 1.08241 B7 1.08241 B8 1.08241 B9 1.08241 B10 3.30823 B11 1.42786 B12 1.42786 B13 1.42786 B14 1.42786 B15 1.08241 B16 1.08241 B17 1.08241 B18 1.08241 B19 1.08241 B20 2.05216 A1 108.00001 A2 108.00001 A3 107.99999 A4 125.99839 A5 125.99838 A6 125.99842 A7 125.99842 A8 125.99841 A9 90. A10 90. A11 108.00001 A12 108.00001 A13 107.99999 A14 125.99839 A15 125.99838 A16 125.99842 A17 125.99842 A18 125.99841 A19 69.64162 D1 0. D2 0. D3 179.37672 D4 179.37672 D5 179.37672 D6 -179.37672 D7 179.37672 D8 90. D9 0. D10 -90. D11 0. D12 0. D13 -179.37672 D14 -179.37672 D15 -179.37672 D16 179.37672 D17 -179.37672 D18 59.28726 Add virtual bond connecting atoms Fe21 and C11 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C12 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C13 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C14 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C15 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C1 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C2 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C3 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C4 Dist= 3.88D+00. Add virtual bond connecting atoms Fe21 and C5 Dist= 3.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 estimate D2E/DX2 ! ! R2 R(1,5) 1.4279 estimate D2E/DX2 ! ! R3 R(1,10) 1.0824 estimate D2E/DX2 ! ! R4 R(1,21) 2.0522 estimate D2E/DX2 ! ! R5 R(2,3) 1.4279 estimate D2E/DX2 ! ! R6 R(2,9) 1.0824 estimate D2E/DX2 ! ! R7 R(2,21) 2.0522 estimate D2E/DX2 ! ! R8 R(3,4) 1.4279 estimate D2E/DX2 ! ! R9 R(3,8) 1.0824 estimate D2E/DX2 ! ! R10 R(3,21) 2.0522 estimate D2E/DX2 ! ! R11 R(4,5) 1.4279 estimate D2E/DX2 ! ! R12 R(4,7) 1.0824 estimate D2E/DX2 ! ! R13 R(4,21) 2.0522 estimate D2E/DX2 ! ! R14 R(5,6) 1.0824 estimate D2E/DX2 ! ! R15 R(5,21) 2.0522 estimate D2E/DX2 ! ! R16 R(11,12) 1.4279 estimate D2E/DX2 ! ! R17 R(11,15) 1.4279 estimate D2E/DX2 ! ! R18 R(11,20) 1.0824 estimate D2E/DX2 ! ! R19 R(11,21) 2.0522 estimate D2E/DX2 ! ! R20 R(12,13) 1.4279 estimate D2E/DX2 ! ! R21 R(12,19) 1.0824 estimate D2E/DX2 ! ! R22 R(12,21) 2.0522 estimate D2E/DX2 ! ! R23 R(13,14) 1.4279 estimate D2E/DX2 ! ! R24 R(13,18) 1.0824 estimate D2E/DX2 ! ! R25 R(13,21) 2.0522 estimate D2E/DX2 ! ! R26 R(14,15) 1.4279 estimate D2E/DX2 ! ! R27 R(14,17) 1.0824 estimate D2E/DX2 ! ! R28 R(14,21) 2.0522 estimate D2E/DX2 ! ! R29 R(15,16) 1.0824 estimate D2E/DX2 ! ! R30 R(15,21) 2.0522 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 125.9984 estimate D2E/DX2 ! ! A3 A(5,1,10) 125.9984 estimate D2E/DX2 ! ! A4 A(10,1,21) 125.7854 estimate D2E/DX2 ! ! A5 A(1,2,3) 108.0 estimate D2E/DX2 ! ! A6 A(1,2,9) 125.9984 estimate D2E/DX2 ! ! A7 A(3,2,9) 125.9984 estimate D2E/DX2 ! ! A8 A(9,2,21) 125.7854 estimate D2E/DX2 ! ! A9 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A10 A(2,3,8) 125.9984 estimate D2E/DX2 ! ! A11 A(4,3,8) 125.9984 estimate D2E/DX2 ! ! A12 A(8,3,21) 125.7854 estimate D2E/DX2 ! ! A13 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A14 A(3,4,7) 125.9984 estimate D2E/DX2 ! ! A15 A(5,4,7) 125.9984 estimate D2E/DX2 ! ! A16 A(7,4,21) 125.7854 estimate D2E/DX2 ! ! A17 A(1,5,4) 108.0 estimate D2E/DX2 ! ! A18 A(1,5,6) 125.9984 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.9984 estimate D2E/DX2 ! ! A20 A(6,5,21) 125.7854 estimate D2E/DX2 ! ! A21 A(12,11,15) 108.0 estimate D2E/DX2 ! ! A22 A(12,11,20) 125.9984 estimate D2E/DX2 ! ! A23 A(15,11,20) 125.9984 estimate D2E/DX2 ! ! A24 A(20,11,21) 125.7854 estimate D2E/DX2 ! ! A25 A(11,12,13) 108.0 estimate D2E/DX2 ! ! A26 A(11,12,19) 125.9984 estimate D2E/DX2 ! ! A27 A(13,12,19) 125.9984 estimate D2E/DX2 ! ! A28 A(19,12,21) 125.7854 estimate D2E/DX2 ! ! A29 A(12,13,14) 108.0 estimate D2E/DX2 ! ! A30 A(12,13,18) 125.9984 estimate D2E/DX2 ! ! A31 A(14,13,18) 125.9984 estimate D2E/DX2 ! ! A32 A(18,13,21) 125.7854 estimate D2E/DX2 ! ! A33 A(13,14,15) 108.0 estimate D2E/DX2 ! ! A34 A(13,14,17) 125.9984 estimate D2E/DX2 ! ! A35 A(15,14,17) 125.9984 estimate D2E/DX2 ! ! A36 A(17,14,21) 125.7854 estimate D2E/DX2 ! ! A37 A(11,15,14) 108.0 estimate D2E/DX2 ! ! A38 A(11,15,16) 125.9984 estimate D2E/DX2 ! ! A39 A(14,15,16) 125.9984 estimate D2E/DX2 ! ! A40 A(16,15,21) 125.7854 estimate D2E/DX2 ! ! A41 A(1,21,3) 68.5131 estimate D2E/DX2 ! ! A42 A(1,21,4) 68.5131 estimate D2E/DX2 ! ! A43 A(1,21,11) 107.4207 estimate D2E/DX2 ! ! A44 A(1,21,12) 122.7818 estimate D2E/DX2 ! ! A45 A(1,21,13) 158.9229 estimate D2E/DX2 ! ! A46 A(1,21,14) 158.9229 estimate D2E/DX2 ! ! A47 A(1,21,15) 122.7818 estimate D2E/DX2 ! ! A48 A(2,21,4) 68.5131 estimate D2E/DX2 ! ! A49 A(2,21,5) 68.5131 estimate D2E/DX2 ! ! A50 A(2,21,11) 122.7818 estimate D2E/DX2 ! ! A51 A(2,21,12) 107.4207 estimate D2E/DX2 ! ! A52 A(2,21,13) 122.7818 estimate D2E/DX2 ! ! A53 A(2,21,14) 158.9229 estimate D2E/DX2 ! ! A54 A(2,21,15) 158.9229 estimate D2E/DX2 ! ! A55 A(3,21,5) 68.5131 estimate D2E/DX2 ! ! A56 A(3,21,11) 158.9229 estimate D2E/DX2 ! ! A57 A(3,21,12) 122.7818 estimate D2E/DX2 ! ! A58 A(3,21,13) 107.4207 estimate D2E/DX2 ! ! A59 A(3,21,14) 122.7818 estimate D2E/DX2 ! ! A60 A(3,21,15) 158.9229 estimate D2E/DX2 ! ! A61 A(4,21,11) 158.9229 estimate D2E/DX2 ! ! A62 A(4,21,12) 158.9229 estimate D2E/DX2 ! ! A63 A(4,21,13) 122.7818 estimate D2E/DX2 ! ! A64 A(4,21,14) 107.4207 estimate D2E/DX2 ! ! A65 A(4,21,15) 122.7818 estimate D2E/DX2 ! ! A66 A(5,21,11) 122.7818 estimate D2E/DX2 ! ! A67 A(5,21,12) 158.9229 estimate D2E/DX2 ! ! A68 A(5,21,13) 158.9229 estimate D2E/DX2 ! ! A69 A(5,21,14) 122.7818 estimate D2E/DX2 ! ! A70 A(5,21,15) 107.4207 estimate D2E/DX2 ! ! A71 A(11,21,13) 68.5131 estimate D2E/DX2 ! ! A72 A(11,21,14) 68.5131 estimate D2E/DX2 ! ! A73 A(12,21,14) 68.5131 estimate D2E/DX2 ! ! A74 A(12,21,15) 68.5131 estimate D2E/DX2 ! ! A75 A(13,21,15) 68.5131 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) -179.3767 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 179.3767 estimate D2E/DX2 ! ! D4 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 179.3767 estimate D2E/DX2 ! ! D7 D(10,1,5,4) -179.3767 estimate D2E/DX2 ! ! D8 D(10,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(10,1,21,3) -158.0452 estimate D2E/DX2 ! ! D10 D(10,1,21,4) 158.0452 estimate D2E/DX2 ! ! D11 D(10,1,21,11) 0.0 estimate D2E/DX2 ! ! D12 D(10,1,21,12) -42.0308 estimate D2E/DX2 ! ! D13 D(10,1,21,13) -75.3241 estimate D2E/DX2 ! ! D14 D(10,1,21,14) 75.324 estimate D2E/DX2 ! ! D15 D(10,1,21,15) 42.0308 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -179.3767 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 179.3767 estimate D2E/DX2 ! ! D19 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D20 D(9,2,21,4) -158.0452 estimate D2E/DX2 ! ! D21 D(9,2,21,5) 158.0453 estimate D2E/DX2 ! ! D22 D(9,2,21,11) 42.0309 estimate D2E/DX2 ! ! D23 D(9,2,21,12) 0.0001 estimate D2E/DX2 ! ! D24 D(9,2,21,13) -42.0308 estimate D2E/DX2 ! ! D25 D(9,2,21,14) -75.324 estimate D2E/DX2 ! ! D26 D(9,2,21,15) 75.3241 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D28 D(2,3,4,7) -179.3767 estimate D2E/DX2 ! ! D29 D(8,3,4,5) 179.3767 estimate D2E/DX2 ! ! D30 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D31 D(8,3,21,1) 158.0452 estimate D2E/DX2 ! ! D32 D(8,3,21,5) -158.0453 estimate D2E/DX2 ! ! D33 D(8,3,21,11) 75.324 estimate D2E/DX2 ! ! D34 D(8,3,21,12) 42.0308 estimate D2E/DX2 ! ! D35 D(8,3,21,13) -0.0001 estimate D2E/DX2 ! ! D36 D(8,3,21,14) -42.0309 estimate D2E/DX2 ! ! D37 D(8,3,21,15) -75.3241 estimate D2E/DX2 ! ! D38 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D39 D(3,4,5,6) -179.3767 estimate D2E/DX2 ! ! D40 D(7,4,5,1) 179.3767 estimate D2E/DX2 ! ! D41 D(7,4,5,6) 0.0 estimate D2E/DX2 ! ! D42 D(7,4,21,1) -158.0452 estimate D2E/DX2 ! ! D43 D(7,4,21,2) 158.0452 estimate D2E/DX2 ! ! D44 D(7,4,21,11) -75.324 estimate D2E/DX2 ! ! D45 D(7,4,21,12) 75.3241 estimate D2E/DX2 ! ! D46 D(7,4,21,13) 42.0308 estimate D2E/DX2 ! ! D47 D(7,4,21,14) 0.0 estimate D2E/DX2 ! ! D48 D(7,4,21,15) -42.0308 estimate D2E/DX2 ! ! D49 D(6,5,21,2) -158.0452 estimate D2E/DX2 ! ! D50 D(6,5,21,3) 158.0452 estimate D2E/DX2 ! ! D51 D(6,5,21,11) -42.0308 estimate D2E/DX2 ! ! D52 D(6,5,21,12) -75.324 estimate D2E/DX2 ! ! D53 D(6,5,21,13) 75.324 estimate D2E/DX2 ! ! D54 D(6,5,21,14) 42.0308 estimate D2E/DX2 ! ! D55 D(6,5,21,15) 0.0 estimate D2E/DX2 ! ! D56 D(15,11,12,13) 0.0 estimate D2E/DX2 ! ! D57 D(15,11,12,19) 179.3767 estimate D2E/DX2 ! ! D58 D(20,11,12,13) -179.3767 estimate D2E/DX2 ! ! D59 D(20,11,12,19) 0.0 estimate D2E/DX2 ! ! D60 D(12,11,15,14) 0.0 estimate D2E/DX2 ! ! D61 D(12,11,15,16) -179.3767 estimate D2E/DX2 ! ! D62 D(20,11,15,14) 179.3767 estimate D2E/DX2 ! ! D63 D(20,11,15,16) 0.0 estimate D2E/DX2 ! ! D64 D(20,11,21,1) 0.0 estimate D2E/DX2 ! ! D65 D(20,11,21,2) 42.0308 estimate D2E/DX2 ! ! D66 D(20,11,21,3) 75.3241 estimate D2E/DX2 ! ! D67 D(20,11,21,4) -75.324 estimate D2E/DX2 ! ! D68 D(20,11,21,5) -42.0308 estimate D2E/DX2 ! ! D69 D(20,11,21,13) 158.0452 estimate D2E/DX2 ! ! D70 D(20,11,21,14) -158.0452 estimate D2E/DX2 ! ! D71 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D72 D(11,12,13,18) 179.3767 estimate D2E/DX2 ! ! D73 D(19,12,13,14) -179.3767 estimate D2E/DX2 ! ! D74 D(19,12,13,18) 0.0 estimate D2E/DX2 ! ! D75 D(19,12,21,1) -42.0309 estimate D2E/DX2 ! ! D76 D(19,12,21,2) -0.0001 estimate D2E/DX2 ! ! D77 D(19,12,21,3) 42.0308 estimate D2E/DX2 ! ! D78 D(19,12,21,4) 75.324 estimate D2E/DX2 ! ! D79 D(19,12,21,5) -75.3241 estimate D2E/DX2 ! ! D80 D(19,12,21,14) 158.0452 estimate D2E/DX2 ! ! D81 D(19,12,21,15) -158.0453 estimate D2E/DX2 ! ! D82 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D83 D(12,13,14,17) 179.3767 estimate D2E/DX2 ! ! D84 D(18,13,14,15) -179.3767 estimate D2E/DX2 ! ! D85 D(18,13,14,17) 0.0 estimate D2E/DX2 ! ! D86 D(18,13,21,1) -75.324 estimate D2E/DX2 ! ! D87 D(18,13,21,2) -42.0308 estimate D2E/DX2 ! ! D88 D(18,13,21,3) 0.0001 estimate D2E/DX2 ! ! D89 D(18,13,21,4) 42.0309 estimate D2E/DX2 ! ! D90 D(18,13,21,5) 75.3241 estimate D2E/DX2 ! ! D91 D(18,13,21,11) -158.0452 estimate D2E/DX2 ! ! D92 D(18,13,21,15) 158.0453 estimate D2E/DX2 ! ! D93 D(13,14,15,11) 0.0 estimate D2E/DX2 ! ! D94 D(13,14,15,16) 179.3767 estimate D2E/DX2 ! ! D95 D(17,14,15,11) -179.3767 estimate D2E/DX2 ! ! D96 D(17,14,15,16) 0.0 estimate D2E/DX2 ! ! D97 D(17,14,21,1) 75.324 estimate D2E/DX2 ! ! D98 D(17,14,21,2) -75.3241 estimate D2E/DX2 ! ! D99 D(17,14,21,3) -42.0308 estimate D2E/DX2 ! ! D100 D(17,14,21,4) 0.0 estimate D2E/DX2 ! ! D101 D(17,14,21,5) 42.0308 estimate D2E/DX2 ! ! D102 D(17,14,21,11) 158.0452 estimate D2E/DX2 ! ! D103 D(17,14,21,12) -158.0452 estimate D2E/DX2 ! ! D104 D(16,15,21,1) 42.0308 estimate D2E/DX2 ! ! D105 D(16,15,21,2) 75.324 estimate D2E/DX2 ! ! D106 D(16,15,21,3) -75.324 estimate D2E/DX2 ! ! D107 D(16,15,21,4) -42.0308 estimate D2E/DX2 ! ! D108 D(16,15,21,5) 0.0 estimate D2E/DX2 ! ! D109 D(16,15,21,12) 158.0452 estimate D2E/DX2 ! ! D110 D(16,15,21,13) -158.0452 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.427859 3 6 0 1.357976 0.000000 1.869093 4 6 0 2.197251 0.000000 0.713930 5 6 0 1.357976 0.000000 -0.441233 6 1 0 1.692446 -0.009526 -1.470625 7 1 0 3.279617 -0.009526 0.713930 8 1 0 1.692445 -0.009526 2.898485 9 1 0 -0.875653 -0.009526 2.064060 10 1 0 -0.875653 -0.009526 -0.636200 11 6 0 0.000000 -3.308234 0.000000 12 6 0 -0.000000 -3.308234 1.427859 13 6 0 1.357975 -3.308234 1.869093 14 6 0 2.197251 -3.308234 0.713930 15 6 0 1.357976 -3.308234 -0.441233 16 1 0 1.692446 -3.298708 -1.470625 17 1 0 3.279617 -3.298708 0.713930 18 1 0 1.692445 -3.298708 2.898485 19 1 0 -0.875653 -3.298708 2.064059 20 1 0 -0.875653 -3.298708 -0.636200 21 26 0 0.982640 -1.654117 0.713930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427859 0.000000 3 C 2.310326 1.427860 0.000000 4 C 2.310326 2.310326 1.427859 0.000000 5 C 1.427860 2.310325 2.310325 1.427860 0.000000 6 H 2.242142 3.356438 3.356438 2.242142 1.082409 7 H 3.356438 3.356438 2.242142 1.082409 2.242142 8 H 3.356438 2.242142 1.082409 2.242142 3.356438 9 H 2.242142 1.082409 2.242142 3.356438 3.356438 10 H 1.082409 2.242142 3.356438 3.356438 2.242142 11 C 3.308234 3.603220 4.035098 4.035098 3.603220 12 C 3.603220 3.308234 3.603220 4.035098 4.035098 13 C 4.035098 3.603220 3.308234 3.603220 4.035098 14 C 4.035098 4.035098 3.603220 3.308234 3.603220 15 C 3.603220 4.035098 4.035098 3.603220 3.308234 16 H 3.988557 4.706066 4.706066 3.988557 3.471742 17 H 4.706066 4.706066 3.988556 3.471742 3.988557 18 H 4.706066 3.988557 3.471742 3.988557 4.706067 19 H 3.988557 3.471742 3.988557 4.706066 4.706066 20 H 3.471742 3.988556 4.706066 4.706066 3.988557 21 Fe 2.052165 2.052165 2.052165 2.052165 2.052165 6 7 8 9 10 6 H 0.000000 7 H 2.700258 0.000000 8 H 4.369110 2.700259 0.000000 9 H 4.369110 4.369110 2.700258 0.000000 10 H 2.700258 4.369110 4.369110 2.700259 0.000000 11 C 3.988557 4.706066 4.706066 3.988557 3.471742 12 C 4.706066 4.706066 3.988557 3.471742 3.988556 13 C 4.706066 3.988556 3.471742 3.988557 4.706066 14 C 3.988557 3.471742 3.988557 4.706066 4.706066 15 C 3.471742 3.988557 4.706066 4.706066 3.988557 16 H 3.289182 4.255598 5.468806 5.468806 4.255598 17 H 4.255598 3.289182 4.255598 5.468806 5.468806 18 H 5.468806 4.255598 3.289182 4.255598 5.468806 19 H 5.468806 5.468806 4.255598 3.289182 4.255598 20 H 4.255598 5.468806 5.468806 4.255598 3.289182 21 Fe 2.825028 2.825028 2.825028 2.825028 2.825028 11 12 13 14 15 11 C 0.000000 12 C 1.427859 0.000000 13 C 2.310326 1.427860 0.000000 14 C 2.310326 2.310326 1.427859 0.000000 15 C 1.427860 2.310325 2.310325 1.427860 0.000000 16 H 2.242142 3.356438 3.356438 2.242142 1.082409 17 H 3.356438 3.356438 2.242142 1.082409 2.242142 18 H 3.356438 2.242142 1.082409 2.242142 3.356438 19 H 2.242142 1.082409 2.242142 3.356438 3.356438 20 H 1.082409 2.242142 3.356438 3.356438 2.242142 21 Fe 2.052165 2.052165 2.052165 2.052165 2.052165 16 17 18 19 20 16 H 0.000000 17 H 2.700258 0.000000 18 H 4.369110 2.700259 0.000000 19 H 4.369110 4.369110 2.700258 0.000000 20 H 2.700258 4.369110 4.369110 2.700259 0.000000 21 Fe 2.825028 2.825028 2.825028 2.825028 2.825028 21 21 Fe 0.000000 Stoichiometry C10H10Fe Framework group D5H[O(Fe),5SGV(C2H2)] Deg. of freedom 4 Full point group D5H NOp 20 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 -1.155163 0.375335 1.654117 2 6 0 -0.713930 -0.982640 1.654117 3 6 0 0.713930 -0.982640 1.654117 4 6 0 1.155163 0.375335 1.654117 5 6 0 0.000000 1.214610 1.654117 6 1 0 0.000000 2.296977 1.644591 7 1 0 2.184555 0.709805 1.644591 8 1 0 1.350129 -1.858293 1.644591 9 1 0 -1.350129 -1.858293 1.644591 10 1 0 -2.184555 0.709805 1.644591 11 6 0 -1.155163 0.375335 -1.654117 12 6 0 -0.713930 -0.982640 -1.654117 13 6 0 0.713930 -0.982640 -1.654117 14 6 0 1.155163 0.375335 -1.654117 15 6 0 0.000000 1.214610 -1.654117 16 1 0 0.000000 2.296977 -1.644591 17 1 0 2.184555 0.709805 -1.644591 18 1 0 1.350129 -1.858293 -1.644591 19 1 0 -1.350129 -1.858293 -1.644591 20 1 0 -2.184555 0.709805 -1.644591 21 26 0 0.000000 -0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1953219 1.0736881 1.0736881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 85 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 113 symmetry adapted cartesian basis functions of B2 symmetry. There are 119 symmetry adapted basis functions of A1 symmetry. There are 81 symmetry adapted basis functions of A2 symmetry. There are 90 symmetry adapted basis functions of B1 symmetry. There are 105 symmetry adapted basis functions of B2 symmetry. 395 basis functions, 604 primitive gaussians, 425 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 917.0403131294 Hartrees. NAtoms= 21 NActive= 21 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 395 RedAO= T EigKep= 3.76D-06 NBF= 119 81 90 105 NBsUse= 395 1.00D-06 EigRej= -1.00D+00 NBFU= 119 81 90 105 ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (E1") (E1") (A1') (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') Virtual (E1") (E1") (E2") (E2") (E2') (E2') (A1') (A2") (E1') (E1') (E2') (E2') (A1') (E1") (E1") (A2") (E2") (E2") (A1') (E1') (E1') (E1') (E1') (E2') (E2') (A1') (E1") (E1") (E2") (E2") (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") (A2") (E2') (E2') (A1') (E1') (E1') (A2") (E1') (E1') (E1") (E1") (A1') (E1") (E1") (A2') (E2") (E2") (E1') (E1') (A1') (E2') (E2') (A1") (E2") (E2") (E2') (E2') (E1") (E1") (A2") (E2") (E2") (A2') (A1") (E1') (E1') (E2') (E2') (A2") (A1') (A2") (A1') (E2') (E2') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") (E1') (E1') (A2") (E1") (E1") (E2') (E2') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2") (E2") (A1') (E2") (E2") (A2') (E2') (E2') (A1") (E1") (E1") (A2") (E1') (E1') (A2") (E1') (E1') (E1") (E1") (A2") (A1') (E2') (E2') (E2") (E2") (E1") (E1") (A1') (E1') (E1') (E2') (E2') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (A1") (E2") (E2") (A2') (E2') (E2') (E1") (E1") (A1") (E1') (E1') (A2") (E2") (E2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (A2") (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E1') (E1') (E2") (E2") (E2') (E2') (A1') (A2") (E1") (E1") (E1') (E1') (A2') (A2") (A1") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1") (E1") (E1') (E1') (E1") (E1") (E2") (E2") (E2') (E2') (A2") (E1') (E1') (E2') (E2') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E2') (E2') (E1') (E1') (A1') (E1') (E1') (A2') (E2") (E2") (E1") (E1") (A1") (E1") (E1") (A2") (A1') (E2") (E2") (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A2') (A1") (E2') (E2') (E1") (E1") (A2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') The electronic state of the initial guess is 1-A1'. 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -1650.91099312 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') Virtual (A1') (E1") (E1") (E1') (E1') (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E1") (E1") (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2') (A2") (E1") (E1") (E1') (E1') (E2") (E2") (A1') (E1') (E1') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (E1") (E1") (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A2') (A1") (A2") (E2') (E2') (A1') (A2") (A1') (E1") (E1") (E2') (E2') (E2') (E2') (E1') (E1') (A2") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (E2") (E2") (A2') (E2") (E2") (E2') (E2') (A1") (E1") (E1") (E1') (E1') (A2") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E1') (E1') (E2") (E2") (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (E1') (E1') (A1") (E2") (E2") (E2') (E2') (A2') (E1") (E1") (A1") (E1') (E1') (E2") (E2") (A2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (A2") (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2") (A2') (A1") (E1') (E1') (E1") (E1") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A2") (E2") (E2") (A1') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E2") (E2") (E1") (E1") (E1") (E1") (A1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (E2") (E2") (A2') (E2') (E2') (E1") (E1") (A1") (E1") (E1") (E1') (E1') (A2") (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -256.01217 -29.95801 -25.84440 -25.82621 -25.82621 Alpha occ. eigenvalues -- -10.17767 -10.17767 -10.17740 -10.17740 -10.17740 Alpha occ. eigenvalues -- -10.17740 -10.17686 -10.17686 -10.17685 -10.17685 Alpha occ. eigenvalues -- -3.39681 -2.20046 -2.15709 -2.15709 -0.89199 Alpha occ. eigenvalues -- -0.87523 -0.71312 -0.71312 -0.71223 -0.71223 Alpha occ. eigenvalues -- -0.54871 -0.54871 -0.54014 -0.54014 -0.53841 Alpha occ. eigenvalues -- -0.52480 -0.41270 -0.41241 -0.41241 -0.40312 Alpha occ. eigenvalues -- -0.40312 -0.38352 -0.38352 -0.37852 -0.37852 Alpha occ. eigenvalues -- -0.36004 -0.27084 -0.27084 -0.25275 -0.25275 Alpha occ. eigenvalues -- -0.23199 -0.20379 -0.20379 Alpha virt. eigenvalues -- -0.01108 -0.01014 -0.01014 0.01757 0.01757 Alpha virt. eigenvalues -- 0.02157 0.03308 0.03308 0.04297 0.04719 Alpha virt. eigenvalues -- 0.04719 0.04967 0.04967 0.05218 0.05218 Alpha virt. eigenvalues -- 0.07204 0.07505 0.08116 0.08116 0.08448 Alpha virt. eigenvalues -- 0.08448 0.09149 0.09149 0.12621 0.12621 Alpha virt. eigenvalues -- 0.13019 0.13019 0.13691 0.13766 0.13766 Alpha virt. eigenvalues -- 0.16300 0.16630 0.16630 0.16996 0.16996 Alpha virt. eigenvalues -- 0.17187 0.17187 0.18105 0.18105 0.18390 Alpha virt. eigenvalues -- 0.18390 0.19526 0.20608 0.20706 0.21772 Alpha virt. eigenvalues -- 0.21772 0.21837 0.21837 0.22252 0.22252 Alpha virt. eigenvalues -- 0.23936 0.24090 0.24090 0.24412 0.25679 Alpha virt. eigenvalues -- 0.25679 0.26661 0.26661 0.28004 0.28004 Alpha virt. eigenvalues -- 0.29923 0.29923 0.30391 0.33785 0.33785 Alpha virt. eigenvalues -- 0.34887 0.35428 0.35428 0.38689 0.38689 Alpha virt. eigenvalues -- 0.42183 0.42183 0.42733 0.43821 0.45211 Alpha virt. eigenvalues -- 0.45544 0.45544 0.45769 0.46755 0.50616 Alpha virt. eigenvalues -- 0.53866 0.53866 0.54737 0.54737 0.58636 Alpha virt. eigenvalues -- 0.58636 0.59335 0.59335 0.61072 0.62002 Alpha virt. eigenvalues -- 0.62002 0.62270 0.62270 0.62409 0.62409 Alpha virt. eigenvalues -- 0.63384 0.64174 0.64174 0.66022 0.66022 Alpha virt. eigenvalues -- 0.67750 0.67750 0.68365 0.68365 0.69500 Alpha virt. eigenvalues -- 0.69843 0.69843 0.70968 0.70996 0.70996 Alpha virt. eigenvalues -- 0.72396 0.72396 0.73238 0.75533 0.75533 Alpha virt. eigenvalues -- 0.76478 0.76478 0.78491 0.84376 0.85931 Alpha virt. eigenvalues -- 0.85931 0.86375 0.86375 0.89975 0.89975 Alpha virt. eigenvalues -- 0.95828 0.95828 0.96088 0.96121 0.99987 Alpha virt. eigenvalues -- 1.01528 1.01528 1.08289 1.08289 1.08861 Alpha virt. eigenvalues -- 1.08861 1.09658 1.09658 1.19637 1.19637 Alpha virt. eigenvalues -- 1.21518 1.21518 1.23911 1.25651 1.27091 Alpha virt. eigenvalues -- 1.27091 1.29027 1.29027 1.29106 1.29106 Alpha virt. eigenvalues -- 1.30415 1.30415 1.30710 1.30710 1.36280 Alpha virt. eigenvalues -- 1.38426 1.40898 1.40898 1.40948 1.40948 Alpha virt. eigenvalues -- 1.42057 1.42057 1.43142 1.43572 1.43572 Alpha virt. eigenvalues -- 1.44455 1.45341 1.45341 1.47324 1.47324 Alpha virt. eigenvalues -- 1.47643 1.51218 1.51218 1.51810 1.56282 Alpha virt. eigenvalues -- 1.56282 1.58099 1.58099 1.59795 1.64041 Alpha virt. eigenvalues -- 1.64041 1.66588 1.77626 1.77626 1.79575 Alpha virt. eigenvalues -- 1.79575 1.85445 1.85445 1.87402 1.87402 Alpha virt. eigenvalues -- 2.00453 2.00453 2.07041 2.07041 2.07284 Alpha virt. eigenvalues -- 2.08702 2.10602 2.10602 2.10943 2.10943 Alpha virt. eigenvalues -- 2.13711 2.13711 2.19054 2.19054 2.19323 Alpha virt. eigenvalues -- 2.19323 2.26758 2.26758 2.31045 2.36543 Alpha virt. eigenvalues -- 2.46911 2.49176 2.49532 2.49532 2.49671 Alpha virt. eigenvalues -- 2.49671 2.55588 2.62293 2.62293 2.68615 Alpha virt. eigenvalues -- 2.68615 2.71249 2.71249 2.74330 2.76537 Alpha virt. eigenvalues -- 2.83564 2.83564 2.83588 2.85969 2.85969 Alpha virt. eigenvalues -- 2.97829 2.97829 2.98027 2.98027 3.01742 Alpha virt. eigenvalues -- 3.01742 3.06257 3.06257 3.09210 3.09210 Alpha virt. eigenvalues -- 3.12983 3.12983 3.16520 3.17934 3.17934 Alpha virt. eigenvalues -- 3.21408 3.21408 3.23311 3.23311 3.26997 Alpha virt. eigenvalues -- 3.26997 3.30712 3.30712 3.35968 3.40744 Alpha virt. eigenvalues -- 3.43306 3.43306 3.47925 3.47925 3.54759 Alpha virt. eigenvalues -- 3.54759 3.55228 3.55228 3.57136 3.57515 Alpha virt. eigenvalues -- 3.57515 3.61146 3.62079 3.62079 3.63055 Alpha virt. eigenvalues -- 3.63055 3.64622 3.64622 3.64809 3.65192 Alpha virt. eigenvalues -- 3.65480 3.67469 3.67469 3.68016 3.68016 Alpha virt. eigenvalues -- 3.71464 3.71464 3.76273 3.76273 3.76953 Alpha virt. eigenvalues -- 3.77190 3.77190 3.77517 3.77517 3.77950 Alpha virt. eigenvalues -- 3.87602 3.87602 3.90700 3.90700 3.91108 Alpha virt. eigenvalues -- 3.94636 3.96447 3.96447 4.02187 4.02187 Alpha virt. eigenvalues -- 4.12458 4.14981 4.14981 4.18832 4.18832 Alpha virt. eigenvalues -- 4.38108 4.55576 4.55576 4.59486 4.59486 Alpha virt. eigenvalues -- 4.76051 4.76051 4.78944 4.78944 5.08755 Alpha virt. eigenvalues -- 5.08988 6.03352 6.03352 6.10077 6.14655 Alpha virt. eigenvalues -- 6.14655 6.32397 6.38198 6.38198 6.39848 Alpha virt. eigenvalues -- 6.39848 6.54374 6.54374 8.55631 8.55631 Alpha virt. eigenvalues -- 9.02752 23.90278 23.91040 23.98110 23.98110 Alpha virt. eigenvalues -- 24.01951 24.01951 24.21852 24.21852 24.23115 Alpha virt. eigenvalues -- 24.23115 26.91502 34.31073 34.31073 34.74087 Alpha virt. eigenvalues -- 147.77108 777.61121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.964649 0.740744 -0.037215 -0.037215 0.740744 -0.066900 2 C 0.740744 5.964649 0.740744 -0.037215 -0.037215 0.010686 3 C -0.037215 0.740744 5.964649 0.740744 -0.037215 0.010686 4 C -0.037215 -0.037215 0.740744 5.964649 0.740744 -0.066900 5 C 0.740744 -0.037215 -0.037215 0.740744 5.964649 0.450955 6 H -0.066900 0.010686 0.010686 -0.066900 0.450955 0.556692 7 H 0.010686 0.010686 -0.066900 0.450955 -0.066900 -0.001019 8 H 0.010686 -0.066900 0.450955 -0.066900 0.010686 -0.000049 9 H -0.066900 0.450955 -0.066900 0.010686 0.010686 -0.000049 10 H 0.450955 -0.066900 0.010686 0.010686 -0.066900 -0.001019 11 C -0.049920 -0.022481 -0.248319 -0.248319 -0.022481 0.003893 12 C -0.022481 -0.049920 -0.022481 -0.248319 -0.248319 -0.000925 13 C -0.248319 -0.022481 -0.049920 -0.022481 -0.248319 -0.000925 14 C -0.248319 -0.248319 -0.022481 -0.049920 -0.022481 0.003893 15 C -0.022481 -0.248319 -0.248319 -0.022481 -0.049920 -0.015711 16 H 0.003893 -0.000925 -0.000925 0.003893 -0.015711 0.000984 17 H -0.000925 -0.000925 0.003893 -0.015711 0.003893 0.000054 18 H -0.000925 0.003893 -0.015711 0.003893 -0.000925 0.000012 19 H 0.003893 -0.015711 0.003893 -0.000925 -0.000925 0.000012 20 H -0.015711 0.003893 -0.000925 -0.000925 0.003893 0.000054 21 Fe -0.842712 -0.842712 -0.842712 -0.842712 -0.842712 0.024586 7 8 9 10 11 12 1 C 0.010686 0.010686 -0.066900 0.450955 -0.049920 -0.022481 2 C 0.010686 -0.066900 0.450955 -0.066900 -0.022481 -0.049920 3 C -0.066900 0.450955 -0.066900 0.010686 -0.248319 -0.022481 4 C 0.450955 -0.066900 0.010686 0.010686 -0.248319 -0.248319 5 C -0.066900 0.010686 0.010686 -0.066900 -0.022481 -0.248319 6 H -0.001019 -0.000049 -0.000049 -0.001019 0.003893 -0.000925 7 H 0.556692 -0.001019 -0.000049 -0.000049 -0.000925 -0.000925 8 H -0.001019 0.556692 -0.001019 -0.000049 -0.000925 0.003893 9 H -0.000049 -0.001019 0.556692 -0.001019 0.003893 -0.015711 10 H -0.000049 -0.000049 -0.001019 0.556692 -0.015711 0.003893 11 C -0.000925 -0.000925 0.003893 -0.015711 5.964649 0.740744 12 C -0.000925 0.003893 -0.015711 0.003893 0.740744 5.964649 13 C 0.003893 -0.015711 0.003893 -0.000925 -0.037215 0.740744 14 C -0.015711 0.003893 -0.000925 -0.000925 -0.037215 -0.037215 15 C 0.003893 -0.000925 -0.000925 0.003893 0.740744 -0.037215 16 H 0.000054 0.000012 0.000012 0.000054 -0.066900 0.010686 17 H 0.000984 0.000054 0.000012 0.000012 0.010686 0.010686 18 H 0.000054 0.000984 0.000054 0.000012 0.010686 -0.066900 19 H 0.000012 0.000054 0.000984 0.000054 -0.066900 0.450955 20 H 0.000012 0.000012 0.000054 0.000984 0.450955 -0.066900 21 Fe 0.024586 0.024586 0.024586 0.024586 -0.842712 -0.842712 13 14 15 16 17 18 1 C -0.248319 -0.248319 -0.022481 0.003893 -0.000925 -0.000925 2 C -0.022481 -0.248319 -0.248319 -0.000925 -0.000925 0.003893 3 C -0.049920 -0.022481 -0.248319 -0.000925 0.003893 -0.015711 4 C -0.022481 -0.049920 -0.022481 0.003893 -0.015711 0.003893 5 C -0.248319 -0.022481 -0.049920 -0.015711 0.003893 -0.000925 6 H -0.000925 0.003893 -0.015711 0.000984 0.000054 0.000012 7 H 0.003893 -0.015711 0.003893 0.000054 0.000984 0.000054 8 H -0.015711 0.003893 -0.000925 0.000012 0.000054 0.000984 9 H 0.003893 -0.000925 -0.000925 0.000012 0.000012 0.000054 10 H -0.000925 -0.000925 0.003893 0.000054 0.000012 0.000012 11 C -0.037215 -0.037215 0.740744 -0.066900 0.010686 0.010686 12 C 0.740744 -0.037215 -0.037215 0.010686 0.010686 -0.066900 13 C 5.964649 0.740744 -0.037215 0.010686 -0.066900 0.450955 14 C 0.740744 5.964649 0.740744 -0.066900 0.450955 -0.066900 15 C -0.037215 0.740744 5.964649 0.450955 -0.066900 0.010686 16 H 0.010686 -0.066900 0.450955 0.556692 -0.001019 -0.000049 17 H -0.066900 0.450955 -0.066900 -0.001019 0.556692 -0.001019 18 H 0.450955 -0.066900 0.010686 -0.000049 -0.001019 0.556692 19 H -0.066900 0.010686 0.010686 -0.000049 -0.000049 -0.001019 20 H 0.010686 0.010686 -0.066900 -0.001019 -0.000049 -0.000049 21 Fe -0.842712 -0.842712 -0.842712 0.024586 0.024586 0.024586 19 20 21 1 C 0.003893 -0.015711 -0.842712 2 C -0.015711 0.003893 -0.842712 3 C 0.003893 -0.000925 -0.842712 4 C -0.000925 -0.000925 -0.842712 5 C -0.000925 0.003893 -0.842712 6 H 0.000012 0.000054 0.024586 7 H 0.000012 0.000012 0.024586 8 H 0.000054 0.000012 0.024586 9 H 0.000984 0.000054 0.024586 10 H 0.000054 0.000984 0.024586 11 C -0.066900 0.450955 -0.842712 12 C 0.450955 -0.066900 -0.842712 13 C -0.066900 0.010686 -0.842712 14 C 0.010686 0.010686 -0.842712 15 C 0.010686 -0.066900 -0.842712 16 H -0.000049 -0.001019 0.024586 17 H -0.000049 -0.000049 0.024586 18 H -0.001019 -0.000049 0.024586 19 H 0.556692 -0.001019 0.024586 20 H -0.001019 0.556692 0.024586 21 Fe 0.024586 0.024586 32.428880 Mulliken charges: 1 1 C -0.266229 2 C -0.266229 3 C -0.266229 4 C -0.266229 5 C -0.266229 6 H 0.090991 7 H 0.090991 8 H 0.090991 9 H 0.090991 10 H 0.090991 11 C -0.266229 12 C -0.266229 13 C -0.266229 14 C -0.266229 15 C -0.266229 16 H 0.090991 17 H 0.090991 18 H 0.090991 19 H 0.090991 20 H 0.090991 21 Fe 1.752380 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.175238 2 C -0.175238 3 C -0.175238 4 C -0.175238 5 C -0.175238 11 C -0.175238 12 C -0.175238 13 C -0.175238 14 C -0.175238 15 C -0.175238 21 Fe 1.752380 Electronic spatial extent (au): = 1349.1326 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= -67.9737 YY= -67.9737 ZZ= -81.6613 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5625 YY= 4.5625 ZZ= -9.1250 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.4931 YYYY= -390.4931 ZZZZ= -1192.1772 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -130.1644 XXZZ= -243.4371 YYZZ= -243.4371 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.170403131294D+02 E-N=-5.741173968580D+03 KE= 1.648006361697D+03 Symmetry A1 KE= 1.077593662994D+03 Symmetry A2 KE= 8.056050902314D+01 Symmetry B1 KE= 2.293832520090D+02 Symmetry B2 KE= 2.604689376707D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037232 0.003575524 0.000027051 2 6 0.000037233 0.003575524 -0.000027051 3 6 -0.000014222 0.003575524 -0.000043769 4 6 -0.000046022 0.003575524 -0.000000000 5 6 -0.000014222 0.003575524 0.000043769 6 1 -0.000793972 -0.000490932 0.002443593 7 1 -0.002569346 -0.000490932 -0.000000000 8 1 -0.000793971 -0.000490933 -0.002443593 9 1 0.002078644 -0.000490933 -0.001510223 10 1 0.002078644 -0.000490932 0.001510224 11 6 0.000037232 -0.003575524 0.000027051 12 6 0.000037232 -0.003575524 -0.000027051 13 6 -0.000014222 -0.003575524 -0.000043769 14 6 -0.000046022 -0.003575524 0.000000000 15 6 -0.000014222 -0.003575524 0.000043769 16 1 -0.000793972 0.000490933 0.002443593 17 1 -0.002569346 0.000490933 -0.000000000 18 1 -0.000793971 0.000490932 -0.002443593 19 1 0.002078644 0.000490932 -0.001510223 20 1 0.002078644 0.000490932 0.001510224 21 26 0.000000000 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575524 RMS 0.001765140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002564926 RMS 0.001025115 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.03138 0.03138 0.03147 0.03147 0.03319 Eigenvalues --- 0.03319 0.03367 0.03367 0.03563 0.03563 Eigenvalues --- 0.03701 0.03718 0.03718 0.03749 0.03749 Eigenvalues --- 0.04032 0.04032 0.04035 0.04035 0.04046 Eigenvalues --- 0.04059 0.04059 0.04741 0.05148 0.05318 Eigenvalues --- 0.05318 0.05986 0.12096 0.12096 0.12928 Eigenvalues --- 0.12928 0.13459 0.13459 0.14721 0.14920 Eigenvalues --- 0.15784 0.15784 0.23307 0.28573 0.28573 Eigenvalues --- 0.30125 0.30125 0.34384 0.34384 0.34561 Eigenvalues --- 0.34561 0.34574 0.35705 0.35705 0.35705 Eigenvalues --- 0.35705 0.35705 0.35705 0.35705 0.35705 Eigenvalues --- 0.35705 0.35705 RFO step: Lambda=-9.94843766D-04 EMin= 3.13769499D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689090 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 ClnCor: largest displacement from symmetrization is 9.52D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R2 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R3 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R4 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R5 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R6 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R7 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R8 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R9 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R10 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R11 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R12 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R13 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R14 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R15 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R16 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R17 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R18 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R19 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R20 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R21 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R22 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R23 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R24 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R25 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R26 2.69826 -0.00182 0.00000 -0.00392 -0.00395 2.69431 R27 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R28 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 R29 2.04546 -0.00256 0.00000 -0.00716 -0.00716 2.03829 R30 3.87803 0.00220 0.00000 0.01646 0.01649 3.89452 A1 1.88496 0.00000 0.00000 0.00000 -0.00000 1.88496 A2 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A3 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A4 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A5 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A6 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A7 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A8 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A9 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A10 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A11 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A12 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A13 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A14 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A15 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A16 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A17 1.88496 0.00000 0.00000 -0.00000 0.00000 1.88496 A18 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A19 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A20 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A21 1.88496 -0.00000 0.00000 -0.00000 0.00000 1.88496 A22 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A23 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A24 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A25 1.88496 0.00000 0.00000 0.00000 -0.00000 1.88496 A26 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A27 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A28 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A29 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A30 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A31 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A32 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A33 1.88496 -0.00000 0.00000 -0.00000 0.00000 1.88496 A34 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A35 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A36 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A37 1.88496 0.00000 0.00000 0.00000 -0.00000 1.88496 A38 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A39 2.19909 -0.00000 0.00000 -0.00001 -0.00001 2.19907 A40 2.19537 -0.00095 0.00000 -0.00592 -0.00591 2.18946 A41 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A42 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A43 1.87484 0.00182 0.00000 0.00837 0.00834 1.88319 A44 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A45 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A46 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A47 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A48 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A49 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A50 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A51 1.87484 0.00182 0.00000 0.00837 0.00834 1.88319 A52 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A53 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A54 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A55 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A56 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A57 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A58 1.87484 0.00182 0.00000 0.00837 0.00834 1.88319 A59 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A60 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A61 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A62 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A63 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A64 1.87484 0.00182 0.00000 0.00837 0.00834 1.88319 A65 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A66 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A67 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A68 2.77373 0.00046 0.00000 0.00212 0.00212 2.77584 A69 2.14295 0.00135 0.00000 0.00622 0.00620 2.14915 A70 1.87484 0.00182 0.00000 0.00837 0.00834 1.88319 A71 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A72 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A73 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A74 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 A75 1.19578 -0.00169 0.00000 -0.00776 -0.00774 1.18804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D3 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 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 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D7 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D10 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D12 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D13 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D14 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D15 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D18 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D21 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D22 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D23 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D25 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D26 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D29 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D32 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D33 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D34 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D37 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D40 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D43 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D44 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D45 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D46 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D47 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D49 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D50 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D51 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D52 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D53 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D54 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D55 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D58 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D61 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D62 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D63 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D64 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D65 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D66 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D67 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D68 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D69 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D70 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D73 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D74 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D76 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D77 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D78 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D79 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D80 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D81 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D82 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D84 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D85 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D86 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D87 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D88 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D89 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D90 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D91 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D92 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D93 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D94 3.13071 -0.00004 0.00000 -0.00215 -0.00215 3.12856 D95 -3.13071 0.00004 0.00000 0.00215 0.00215 -3.12856 D96 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D98 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D99 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D100 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D101 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D102 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D103 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 D104 0.73358 -0.00033 0.00000 -0.00153 -0.00152 0.73206 D105 1.31465 -0.00016 0.00000 -0.00075 -0.00075 1.31390 D106 -1.31465 0.00016 0.00000 0.00075 0.00075 -1.31390 D107 -0.73358 0.00033 0.00000 0.00153 0.00152 -0.73206 D108 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D109 2.75841 0.00023 0.00000 0.00107 0.00106 2.75947 D110 -2.75841 -0.00023 0.00000 -0.00107 -0.00106 -2.75947 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.022877 0.001800 NO RMS Displacement 0.006895 0.001200 NO Predicted change in Energy=-5.001324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001438 0.012106 0.001045 2 6 0 0.001438 0.012106 1.426815 3 6 0 1.357426 0.012106 1.867402 4 6 0 2.195473 0.012106 0.713930 5 6 0 1.357426 0.012106 -0.439542 6 1 0 1.690719 0.000734 -1.465312 7 1 0 3.274031 0.000734 0.713930 8 1 0 1.690719 0.000734 2.893172 9 1 0 -0.871134 0.000734 2.060775 10 1 0 -0.871133 0.000734 -0.632916 11 6 0 0.001438 -3.320340 0.001045 12 6 0 0.001438 -3.320340 1.426815 13 6 0 1.357426 -3.320340 1.867402 14 6 0 2.195473 -3.320340 0.713930 15 6 0 1.357426 -3.320340 -0.439542 16 1 0 1.690719 -3.308968 -1.465312 17 1 0 3.274031 -3.308968 0.713930 18 1 0 1.690719 -3.308968 2.893172 19 1 0 -0.871134 -3.308968 2.060775 20 1 0 -0.871133 -3.308968 -0.632916 21 26 0 0.982640 -1.654117 0.713930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425770 0.000000 3 C 2.306944 1.425770 0.000000 4 C 2.306944 2.306944 1.425770 0.000000 5 C 1.425770 2.306944 2.306944 1.425770 0.000000 6 H 2.236962 3.349357 3.349357 2.236962 1.078618 7 H 3.349357 3.349357 2.236962 1.078618 2.236962 8 H 3.349357 2.236962 1.078618 2.236962 3.349357 9 H 2.236962 1.078618 2.236962 3.349357 3.349357 10 H 1.078618 2.236962 3.349357 3.349357 2.236962 11 C 3.332446 3.624641 4.053047 4.053047 3.624641 12 C 3.624641 3.332446 3.624641 4.053047 4.053047 13 C 4.053047 3.624641 3.332446 3.624641 4.053047 14 C 4.053047 4.053047 3.624641 3.332446 3.624641 15 C 3.624641 4.053047 4.053047 3.624641 3.332446 16 H 4.004174 4.716736 4.716736 4.004174 3.491822 17 H 4.716736 4.716736 4.004174 3.491822 4.004174 18 H 4.716736 4.004174 3.491822 4.004174 4.716736 19 H 4.004174 3.491822 4.004174 4.716736 4.716736 20 H 3.491822 4.004174 4.716736 4.716736 4.004174 21 Fe 2.060889 2.060889 2.060889 2.060889 2.060889 6 7 8 9 10 6 H 0.000000 7 H 2.693691 0.000000 8 H 4.358483 2.693691 0.000000 9 H 4.358483 4.358483 2.693691 0.000000 10 H 2.693691 4.358483 4.358483 2.693691 0.000000 11 C 4.004174 4.716736 4.716736 4.004174 3.491822 12 C 4.716736 4.716736 4.004174 3.491822 4.004174 13 C 4.716736 4.004174 3.491822 4.004174 4.716736 14 C 4.004174 3.491822 4.004174 4.716736 4.716736 15 C 3.491822 4.004174 4.716736 4.716736 4.004174 16 H 3.309703 4.267330 5.472706 5.472706 4.267330 17 H 4.267330 3.309703 4.267330 5.472706 5.472706 18 H 5.472706 4.267330 3.309703 4.267330 5.472706 19 H 5.472706 5.472706 4.267330 3.309703 4.267330 20 H 4.267330 5.472706 5.472706 4.267330 3.309703 21 Fe 2.826482 2.826482 2.826482 2.826482 2.826482 11 12 13 14 15 11 C 0.000000 12 C 1.425770 0.000000 13 C 2.306944 1.425770 0.000000 14 C 2.306944 2.306944 1.425770 0.000000 15 C 1.425770 2.306944 2.306944 1.425770 0.000000 16 H 2.236962 3.349357 3.349357 2.236962 1.078618 17 H 3.349357 3.349357 2.236962 1.078618 2.236962 18 H 3.349357 2.236962 1.078618 2.236962 3.349357 19 H 2.236962 1.078618 2.236962 3.349357 3.349357 20 H 1.078618 2.236962 3.349357 3.349357 2.236962 21 Fe 2.060889 2.060889 2.060889 2.060889 2.060889 16 17 18 19 20 16 H 0.000000 17 H 2.693691 0.000000 18 H 4.358483 2.693691 0.000000 19 H 4.358483 4.358483 2.693691 0.000000 20 H 2.693691 4.358483 4.358483 2.693691 0.000000 21 Fe 2.826482 2.826482 2.826482 2.826482 2.826482 21 21 Fe 0.000000 Stoichiometry C10H10Fe Framework group D5H[O(Fe),5SGV(C2H2)] Deg. of freedom 4 Full point group D5H NOp 20 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 -1.153472 0.374786 1.666223 2 6 0 -0.712885 -0.981202 1.666223 3 6 0 0.712885 -0.981202 1.666223 4 6 0 1.153472 0.374786 1.666223 5 6 0 0.000000 1.212832 1.666223 6 1 0 0.000000 2.291390 1.654851 7 1 0 2.179242 0.708079 1.654851 8 1 0 1.346845 -1.853774 1.654851 9 1 0 -1.346845 -1.853774 1.654851 10 1 0 -2.179242 0.708079 1.654851 11 6 0 -1.153472 0.374786 -1.666223 12 6 0 -0.712885 -0.981202 -1.666223 13 6 0 0.712885 -0.981202 -1.666223 14 6 0 1.153472 0.374786 -1.666223 15 6 0 -0.000000 1.212832 -1.666223 16 1 0 0.000000 2.291390 -1.654851 17 1 0 2.179242 0.708079 -1.654851 18 1 0 1.346845 -1.853774 -1.654851 19 1 0 -1.346845 -1.853774 -1.654851 20 1 0 -2.179242 0.708079 -1.654851 21 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2027493 1.0629016 1.0629016 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 85 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 113 symmetry adapted cartesian basis functions of B2 symmetry. There are 119 symmetry adapted basis functions of A1 symmetry. There are 81 symmetry adapted basis functions of A2 symmetry. There are 90 symmetry adapted basis functions of B1 symmetry. There are 105 symmetry adapted basis functions of B2 symmetry. 395 basis functions, 604 primitive gaussians, 425 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 914.9602871873 Hartrees. NAtoms= 21 NActive= 21 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 395 RedAO= T EigKep= 3.76D-06 NBF= 119 81 90 105 NBsUse= 395 1.00D-06 EigRej= -1.00D+00 NBFU= 119 81 90 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/528293/Gau-27576.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') Virtual (A1') (E1") (E1") (E1') (E1') (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E1") (E1") (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2') (A2") (E1") (E1") (E1') (E1') (E2") (E2") (A1') (E1') (E1') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (E1") (E1") (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A2') (A1") (A2") (E2') (E2') (A1') (A2") (A1') (E1") (E1") (E2') (E2') (E2') (E2') (E1') (E1') (A2") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (E2") (E2") (A2') (E2") (E2") (E2') (E2') (A1") (E1") (E1") (E1') (E1') (A2") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E1') (E1') (E2") (E2") (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (E1') (E1') (A1") (E2") (E2") (E2') (E2') (A2') (E1") (E1") (A1") (E1') (E1') (E2") (E2") (A2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (A2") (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2") (A2') (A1") (E1') (E1') (E1") (E1") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A2") (E2") (E2") (A1') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E2") (E2") (E1") (E1") (E1") (E1") (A1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (E2") (E2") (A2') (E2') (E2') (E1") (E1") (A1") (E1") (E1") (E1') (E1') (A2") (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1650.91174964 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913137 0.002444025 0.000663433 2 6 0.000913137 0.002444025 -0.000663432 3 6 -0.000348787 0.002444025 -0.001073456 4 6 -0.001128699 0.002444025 -0.000000000 5 6 -0.000348787 0.002444025 0.001073456 6 1 0.000017096 -0.000376276 -0.000052615 7 1 0.000055322 -0.000376276 0.000000000 8 1 0.000017095 -0.000376276 0.000052615 9 1 -0.000044757 -0.000376276 0.000032518 10 1 -0.000044757 -0.000376276 -0.000032518 11 6 0.000913136 -0.002444025 0.000663433 12 6 0.000913137 -0.002444025 -0.000663432 13 6 -0.000348787 -0.002444025 -0.001073456 14 6 -0.001128699 -0.002444025 -0.000000000 15 6 -0.000348787 -0.002444025 0.001073456 16 1 0.000017096 0.000376276 -0.000052615 17 1 0.000055322 0.000376276 0.000000000 18 1 0.000017095 0.000376276 0.000052615 19 1 -0.000044757 0.000376276 0.000032518 20 1 -0.000044757 0.000376276 -0.000032518 21 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444025 RMS 0.001083195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001620002 RMS 0.000529587 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.57D-04 DEPred=-5.00D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.0454D-01 2.1811D-01 Trust test= 1.51D+00 RLast= 7.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03135 0.03135 0.03145 0.03145 0.03322 Eigenvalues --- 0.03322 0.03367 0.03367 0.03563 0.03563 Eigenvalues --- 0.03708 0.03719 0.03719 0.03748 0.03748 Eigenvalues --- 0.04045 0.04045 0.04048 0.04048 0.04062 Eigenvalues --- 0.04072 0.04072 0.04749 0.04828 0.05319 Eigenvalues --- 0.05319 0.05988 0.06577 0.12100 0.12100 Eigenvalues --- 0.12920 0.12920 0.13432 0.13432 0.14872 Eigenvalues --- 0.15763 0.15763 0.23246 0.28564 0.28564 Eigenvalues --- 0.30115 0.30115 0.32330 0.34390 0.34390 Eigenvalues --- 0.34564 0.34564 0.35705 0.35705 0.35705 Eigenvalues --- 0.35705 0.35705 0.35705 0.35705 0.35705 Eigenvalues --- 0.35705 0.43815 RFO step: Lambda=-3.22534745D-04 EMin= 3.13503634D-02 Quartic linear search produced a step of 1.09312. Iteration 1 RMS(Cart)= 0.01101208 RMS(Int)= 0.00005004 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00004467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004467 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R2 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R3 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R4 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R5 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R6 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R7 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R8 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R9 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R10 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R11 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R12 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R13 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R14 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R15 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R16 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R17 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R18 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R19 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R20 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R21 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R22 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R23 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R24 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R25 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R26 2.69431 -0.00084 -0.00432 -0.00007 -0.00450 2.68981 R27 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R28 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 R29 2.03829 0.00006 -0.00783 0.00588 -0.00195 2.03634 R30 3.89452 0.00162 0.01802 0.01173 0.02983 3.92435 A1 1.88496 0.00000 0.00000 -0.00000 0.00000 1.88496 A2 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A3 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A4 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A5 1.88496 -0.00000 -0.00000 -0.00000 0.00000 1.88496 A6 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A7 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A8 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A9 1.88496 0.00000 0.00000 0.00000 -0.00000 1.88496 A10 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A11 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A12 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A13 1.88496 0.00000 -0.00000 -0.00000 0.00000 1.88496 A14 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A15 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A16 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A17 1.88496 -0.00000 0.00000 0.00000 -0.00000 1.88496 A18 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A19 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A20 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A21 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A22 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A23 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A24 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A25 1.88496 0.00000 -0.00000 -0.00000 0.00000 1.88496 A26 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A27 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A28 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A29 1.88496 -0.00000 0.00000 -0.00000 0.00000 1.88496 A30 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A31 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A32 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A33 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A34 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A35 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A36 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A37 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A38 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A39 2.19907 -0.00000 -0.00001 -0.00002 -0.00004 2.19904 A40 2.18946 -0.00059 -0.00647 -0.00426 -0.01069 2.17877 A41 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A42 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A43 1.88319 0.00106 0.00912 0.00442 0.01345 1.89664 A44 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A45 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A46 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A47 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A48 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A49 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A50 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A51 1.88319 0.00106 0.00912 0.00442 0.01345 1.89664 A52 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A53 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A54 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A55 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A56 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A57 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A58 1.88319 0.00106 0.00912 0.00442 0.01345 1.89664 A59 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A60 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A61 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A62 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A63 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A64 1.88319 0.00106 0.00912 0.00442 0.01345 1.89664 A65 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A66 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A67 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A68 2.77584 0.00027 0.00231 0.00112 0.00342 2.77927 A69 2.14915 0.00079 0.00678 0.00329 0.01001 2.15916 A70 1.88319 0.00106 0.00912 0.00442 0.01345 1.89664 A71 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A72 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A73 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A74 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 A75 1.18804 -0.00098 -0.00846 -0.00410 -0.01248 1.17556 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D3 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 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 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D7 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D10 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D13 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D14 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D15 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D18 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D21 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D22 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D25 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D26 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D29 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D32 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D33 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D34 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D37 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D38 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D39 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D40 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D41 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D42 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D43 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D44 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D45 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D46 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D49 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D50 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D51 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D52 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D53 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D54 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D55 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D56 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D58 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D61 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D62 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D63 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D64 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D66 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D67 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D68 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D69 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D70 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D73 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D74 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D75 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D76 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D78 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D79 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D80 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D81 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D82 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D84 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D85 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D86 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D87 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D90 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D91 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D92 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D93 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D94 3.12856 -0.00007 -0.00235 -0.00253 -0.00490 3.12366 D95 -3.12856 0.00007 0.00235 0.00253 0.00490 -3.12366 D96 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D98 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D99 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D102 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D103 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 D104 0.73206 -0.00019 -0.00166 -0.00080 -0.00242 0.72964 D105 1.31390 -0.00009 -0.00082 -0.00040 -0.00120 1.31271 D106 -1.31390 0.00009 0.00082 0.00040 0.00120 -1.31271 D107 -0.73206 0.00019 0.00166 0.00080 0.00242 -0.72964 D108 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D109 2.75947 0.00013 0.00115 0.00056 0.00168 2.76114 D110 -2.75947 -0.00013 -0.00115 -0.00056 -0.00168 -2.76114 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.039578 0.001800 NO RMS Displacement 0.011018 0.001200 NO Predicted change in Energy=-4.436442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003078 0.033050 0.002236 2 6 0 0.003078 0.033050 1.425623 3 6 0 1.356800 0.033050 1.865474 4 6 0 2.193446 0.033050 0.713930 5 6 0 1.356800 0.033050 -0.437614 6 1 0 1.689757 0.017420 -1.462352 7 1 0 3.270918 0.017420 0.713930 8 1 0 1.689757 0.017420 2.890212 9 1 0 -0.868616 0.017420 2.058946 10 1 0 -0.868615 0.017420 -0.631086 11 6 0 0.003078 -3.341284 0.002236 12 6 0 0.003078 -3.341284 1.425623 13 6 0 1.356800 -3.341284 1.865474 14 6 0 2.193446 -3.341284 0.713930 15 6 0 1.356800 -3.341284 -0.437614 16 1 0 1.689757 -3.325654 -1.462352 17 1 0 3.270918 -3.325654 0.713930 18 1 0 1.689757 -3.325654 2.890212 19 1 0 -0.868616 -3.325654 2.058946 20 1 0 -0.868615 -3.325654 -0.631086 21 26 0 0.982640 -1.654117 0.713930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423387 0.000000 3 C 2.303089 1.423387 0.000000 4 C 2.303089 2.303089 1.423387 0.000000 5 C 1.423387 2.303089 2.303089 1.423387 0.000000 6 H 2.233864 3.344478 3.344478 2.233864 1.077586 7 H 3.344478 3.344478 2.233864 1.077586 2.233864 8 H 3.344478 2.233864 1.077586 2.233864 3.344478 9 H 2.233864 1.077586 2.233864 3.344478 3.344478 10 H 1.077586 2.233864 3.344478 3.344478 2.233864 11 C 3.374334 3.662262 4.085382 4.085382 3.662262 12 C 3.662262 3.374334 3.662262 4.085382 4.085382 13 C 4.085382 3.662262 3.374334 3.662262 4.085382 14 C 4.085382 4.085382 3.662262 3.374334 3.662262 15 C 3.662262 4.085382 4.085382 3.662262 3.374334 16 H 4.033707 4.739850 4.739850 4.033707 3.527299 17 H 4.739850 4.739850 4.033707 3.527299 4.033707 18 H 4.739850 4.033707 3.527299 4.033707 4.739850 19 H 4.033707 3.527299 4.033707 4.739850 4.739850 20 H 3.527299 4.033707 4.739850 4.739850 4.033707 21 Fe 2.076676 2.076676 2.076676 2.076676 2.076676 6 7 8 9 10 6 H 0.000000 7 H 2.690032 0.000000 8 H 4.352563 2.690032 0.000000 9 H 4.352563 4.352563 2.690032 0.000000 10 H 2.690032 4.352563 4.352563 2.690032 0.000000 11 C 4.033707 4.739850 4.739850 4.033707 3.527299 12 C 4.739850 4.739850 4.033707 3.527299 4.033707 13 C 4.739850 4.033707 3.527299 4.033707 4.739850 14 C 4.033707 3.527299 4.033707 4.739850 4.739850 15 C 3.527299 4.033707 4.739850 4.739850 4.033707 16 H 3.343074 4.290969 5.488256 5.488256 4.290969 17 H 4.290969 3.343074 4.290969 5.488256 5.488256 18 H 5.488256 4.290969 3.343074 4.290969 5.488256 19 H 5.488256 5.488256 4.290969 3.343074 4.290969 20 H 4.290969 5.488256 5.488256 4.290969 3.343074 21 Fe 2.833770 2.833770 2.833770 2.833770 2.833770 11 12 13 14 15 11 C 0.000000 12 C 1.423387 0.000000 13 C 2.303089 1.423387 0.000000 14 C 2.303089 2.303089 1.423387 0.000000 15 C 1.423387 2.303089 2.303089 1.423387 0.000000 16 H 2.233864 3.344478 3.344478 2.233864 1.077586 17 H 3.344478 3.344478 2.233864 1.077586 2.233864 18 H 3.344478 2.233864 1.077586 2.233864 3.344478 19 H 2.233864 1.077586 2.233864 3.344478 3.344478 20 H 1.077586 2.233864 3.344478 3.344478 2.233864 21 Fe 2.076676 2.076676 2.076676 2.076676 2.076676 16 17 18 19 20 16 H 0.000000 17 H 2.690032 0.000000 18 H 4.352563 2.690032 0.000000 19 H 4.352563 4.352563 2.690032 0.000000 20 H 2.690032 4.352563 4.352563 2.690032 0.000000 21 Fe 2.833770 2.833770 2.833770 2.833770 2.833770 21 21 Fe 0.000000 Stoichiometry C10H10Fe Framework group D5H[O(Fe),5SGV(C2H2)] Deg. of freedom 4 Full point group D5H NOp 20 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 -1.151544 0.374159 1.687167 2 6 0 -0.711694 -0.979562 1.687167 3 6 0 0.711694 -0.979562 1.687167 4 6 0 1.151544 0.374159 1.687167 5 6 0 -0.000000 1.210805 1.687167 6 1 0 0.000000 2.288278 1.671537 7 1 0 2.176282 0.707117 1.671537 8 1 0 1.345016 -1.851256 1.671537 9 1 0 -1.345016 -1.851256 1.671537 10 1 0 -2.176282 0.707117 1.671537 11 6 0 -1.151544 0.374159 -1.687167 12 6 0 -0.711694 -0.979562 -1.687167 13 6 0 0.711694 -0.979562 -1.687167 14 6 0 1.151544 0.374159 -1.687167 15 6 0 0.000000 1.210805 -1.687167 16 1 0 0.000000 2.288278 -1.671537 17 1 0 2.176282 0.707117 -1.671537 18 1 0 1.345016 -1.851256 -1.671537 19 1 0 -1.345016 -1.851256 -1.671537 20 1 0 -2.176282 0.707117 -1.671537 21 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2098106 1.0439735 1.0439735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 85 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 113 symmetry adapted cartesian basis functions of B2 symmetry. There are 119 symmetry adapted basis functions of A1 symmetry. There are 81 symmetry adapted basis functions of A2 symmetry. There are 90 symmetry adapted basis functions of B1 symmetry. There are 105 symmetry adapted basis functions of B2 symmetry. 395 basis functions, 604 primitive gaussians, 425 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 910.6939323610 Hartrees. NAtoms= 21 NActive= 21 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 395 RedAO= T EigKep= 3.81D-06 NBF= 119 81 90 105 NBsUse= 395 1.00D-06 EigRej= -1.00D+00 NBFU= 119 81 90 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/528293/Gau-27576.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') Virtual (E1") (E1") (A1') (E1') (E1') (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E1") (E1") (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2') (A2") (E1") (E1") (E1') (E1') (E2") (E2") (A1') (E1') (E1') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (E1") (E1") (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A2') (A1") (A2") (E2') (E2') (A1') (A2") (A1') (E1") (E1") (E2') (E2') (E2') (E2') (E1') (E1') (A2") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (E2") (E2") (E2") (E2") (A2') (E2') (E2') (A1") (E1") (E1") (E1') (E1') (A2") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E1') (E1') (E2") (E2") (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (A1") (E2") (E2") (E2') (E2') (A2') (E1") (E1") (A1") (E1') (E1') (E2") (E2") (A2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (A2") (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2") (A2') (A1") (E1') (E1') (E1") (E1") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A2") (A1') (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E2") (E2") (E1") (E1") (E1") (E1") (A1") (A2") (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E2") (E2") (E1") (E1") (A2') (E2') (E2') (A1") (E1") (E1") (A2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -1650.91224975 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335917 0.000470862 0.000244058 2 6 0.000335917 0.000470862 -0.000244058 3 6 -0.000128309 0.000470862 -0.000394894 4 6 -0.000415216 0.000470862 -0.000000000 5 6 -0.000128309 0.000470862 0.000394894 6 1 0.000247022 -0.000111130 -0.000760256 7 1 0.000799381 -0.000111130 0.000000000 8 1 0.000247022 -0.000111130 0.000760256 9 1 -0.000646712 -0.000111130 0.000469864 10 1 -0.000646712 -0.000111130 -0.000469864 11 6 0.000335917 -0.000470862 0.000244058 12 6 0.000335917 -0.000470862 -0.000244058 13 6 -0.000128309 -0.000470862 -0.000394894 14 6 -0.000415216 -0.000470862 -0.000000000 15 6 -0.000128309 -0.000470862 0.000394894 16 1 0.000247022 0.000111130 -0.000760256 17 1 0.000799381 0.000111130 0.000000000 18 1 0.000247022 0.000111130 0.000760256 19 1 -0.000646712 0.000111130 0.000469864 20 1 -0.000646712 0.000111130 -0.000469864 21 26 0.000000000 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799381 RMS 0.000407368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800908 RMS 0.000198105 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-04 DEPred=-4.44D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6183D-01 Trust test= 1.13D+00 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 1 0 Eigenvalues --- 0.03131 0.03131 0.03142 0.03142 0.03327 Eigenvalues --- 0.03327 0.03367 0.03367 0.03565 0.03565 Eigenvalues --- 0.03721 0.03721 0.03722 0.03747 0.03747 Eigenvalues --- 0.04069 0.04069 0.04074 0.04074 0.04090 Eigenvalues --- 0.04094 0.04094 0.04397 0.04764 0.05323 Eigenvalues --- 0.05323 0.05995 0.06038 0.12108 0.12108 Eigenvalues --- 0.12907 0.12907 0.13387 0.13387 0.14794 Eigenvalues --- 0.15730 0.15730 0.23149 0.28556 0.28556 Eigenvalues --- 0.30107 0.30107 0.32823 0.34408 0.34408 Eigenvalues --- 0.34576 0.34576 0.35705 0.35705 0.35705 Eigenvalues --- 0.35705 0.35705 0.35705 0.35705 0.35705 Eigenvalues --- 0.35705 0.46982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.22371943D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19146 -0.19146 Iteration 1 RMS(Cart)= 0.00195326 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R2 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R3 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R4 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R5 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R6 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R7 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R8 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R9 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R10 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R11 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R12 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R13 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R14 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R15 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R16 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R17 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R18 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R19 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R20 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R21 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R22 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R23 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R24 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R25 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R26 2.68981 0.00018 -0.00086 0.00099 0.00011 2.68992 R27 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R28 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 R29 2.03634 0.00080 -0.00037 0.00195 0.00158 2.03792 R30 3.92435 0.00039 0.00571 0.00037 0.00609 3.93044 A1 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A2 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A3 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A4 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A5 1.88496 -0.00000 -0.00000 -0.00000 0.00000 1.88496 A6 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A7 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A8 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A9 1.88496 0.00000 0.00000 0.00000 -0.00000 1.88496 A10 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A11 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A12 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A13 1.88496 -0.00000 0.00000 -0.00000 0.00000 1.88496 A14 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A15 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A16 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A17 1.88496 0.00000 0.00000 0.00000 -0.00000 1.88496 A18 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A19 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A20 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A21 1.88496 0.00000 -0.00000 -0.00000 0.00000 1.88496 A22 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A23 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A24 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A25 1.88496 -0.00000 0.00000 -0.00000 0.00000 1.88496 A26 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A27 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A28 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A29 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A30 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A31 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A32 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A33 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A34 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A35 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A36 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A37 1.88496 -0.00000 -0.00000 0.00000 0.00000 1.88496 A38 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A39 2.19904 -0.00000 -0.00001 -0.00000 -0.00001 2.19903 A40 2.17877 -0.00007 -0.00205 -0.00026 -0.00230 2.17647 A41 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A42 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A43 1.89664 0.00005 0.00257 -0.00040 0.00216 1.89880 A44 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A45 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A46 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A47 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A48 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A49 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A50 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A51 1.89664 0.00005 0.00257 -0.00040 0.00216 1.89880 A52 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A53 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A54 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A55 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A56 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A57 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A58 1.89664 0.00005 0.00257 -0.00040 0.00216 1.89880 A59 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A60 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A61 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A62 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A63 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A64 1.89664 0.00005 0.00257 -0.00040 0.00216 1.89880 A65 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A66 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A67 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A68 2.77927 0.00001 0.00066 -0.00010 0.00055 2.77982 A69 2.15916 0.00004 0.00192 -0.00029 0.00161 2.16078 A70 1.89664 0.00005 0.00257 -0.00040 0.00216 1.89880 A71 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A72 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A73 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A74 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 A75 1.17556 -0.00004 -0.00239 0.00037 -0.00201 1.17355 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D3 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 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 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D7 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D10 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D13 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D14 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D15 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D18 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D19 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D20 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D21 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D22 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D25 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D26 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D29 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D32 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D33 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D34 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D37 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D40 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D43 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D44 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D45 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D46 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D47 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D48 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D49 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D50 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D51 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D52 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D53 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D54 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D55 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D58 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D59 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D60 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D61 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D62 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D63 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D66 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D67 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D68 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D69 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D70 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D71 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D73 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D74 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D75 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D76 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D78 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D79 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D80 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D81 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D82 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D84 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D85 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D86 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D87 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D88 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D89 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D90 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D91 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D92 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D93 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D94 3.12366 -0.00005 -0.00094 -0.00057 -0.00151 3.12216 D95 -3.12366 0.00005 0.00094 0.00057 0.00151 -3.12216 D96 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D97 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D98 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D99 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D100 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D101 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D102 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D103 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 D104 0.72964 -0.00001 -0.00046 0.00007 -0.00039 0.72926 D105 1.31271 -0.00000 -0.00023 0.00004 -0.00019 1.31252 D106 -1.31271 0.00000 0.00023 -0.00004 0.00019 -1.31252 D107 -0.72964 0.00001 0.00046 -0.00007 0.00039 -0.72926 D108 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D109 2.76114 0.00001 0.00032 -0.00005 0.00027 2.76141 D110 -2.76114 -0.00001 -0.00032 0.00005 -0.00027 -2.76141 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.007427 0.001800 NO RMS Displacement 0.001953 0.001200 NO Predicted change in Energy=-2.113581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003037 0.036980 0.002206 2 6 0 0.003037 0.036980 1.425653 3 6 0 1.356815 0.036980 1.865523 4 6 0 2.193496 0.036980 0.713930 5 6 0 1.356816 0.036980 -0.437663 6 1 0 1.690025 0.020021 -1.463176 7 1 0 3.271785 0.020021 0.713930 8 1 0 1.690025 0.020021 2.891036 9 1 0 -0.869317 0.020021 2.059455 10 1 0 -0.869316 0.020021 -0.631596 11 6 0 0.003037 -3.345214 0.002206 12 6 0 0.003037 -3.345214 1.425653 13 6 0 1.356815 -3.345214 1.865523 14 6 0 2.193496 -3.345214 0.713930 15 6 0 1.356816 -3.345214 -0.437663 16 1 0 1.690025 -3.328255 -1.463176 17 1 0 3.271785 -3.328255 0.713930 18 1 0 1.690025 -3.328255 2.891036 19 1 0 -0.869317 -3.328255 2.059455 20 1 0 -0.869316 -3.328255 -0.631596 21 26 0 0.982640 -1.654117 0.713930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423447 0.000000 3 C 2.303185 1.423447 0.000000 4 C 2.303185 2.303185 1.423447 0.000000 5 C 1.423447 2.303185 2.303185 1.423447 0.000000 6 H 2.234628 3.345377 3.345377 2.234628 1.078421 7 H 3.345377 3.345377 2.234628 1.078421 2.234628 8 H 3.345377 2.234628 1.078421 2.234628 3.345377 9 H 2.234628 1.078421 2.234628 3.345377 3.345377 10 H 1.078421 2.234628 3.345377 3.345377 2.234628 11 C 3.382194 3.669528 4.091931 4.091931 3.669528 12 C 3.669528 3.382194 3.669528 4.091931 4.091931 13 C 4.091931 3.669528 3.382194 3.669528 4.091931 14 C 4.091931 4.091931 3.669528 3.382194 3.669528 15 C 3.669528 4.091931 4.091931 3.669528 3.382194 16 H 4.039564 4.745110 4.745110 4.039564 3.533768 17 H 4.745110 4.745110 4.039564 3.533768 4.039564 18 H 4.745110 4.039564 3.533768 4.039564 4.745110 19 H 4.039564 3.533768 4.039564 4.745110 4.745110 20 H 3.533768 4.039564 4.745110 4.745110 4.039564 21 Fe 2.079899 2.079899 2.079899 2.079899 2.079899 6 7 8 9 10 6 H 0.000000 7 H 2.691051 0.000000 8 H 4.354211 2.691051 0.000000 9 H 4.354211 4.354211 2.691051 0.000000 10 H 2.691051 4.354211 4.354211 2.691051 0.000000 11 C 4.039564 4.745110 4.745110 4.039564 3.533768 12 C 4.745110 4.745110 4.039564 3.533768 4.039564 13 C 4.745110 4.039564 3.533768 4.039564 4.745110 14 C 4.039564 3.533768 4.039564 4.745110 4.745110 15 C 3.533768 4.039564 4.745110 4.745110 4.039564 16 H 3.348277 4.295662 5.492733 5.492733 4.295662 17 H 4.295662 3.348277 4.295662 5.492733 5.492733 18 H 5.492733 4.295662 3.348277 4.295662 5.492733 19 H 5.492733 5.492733 4.295662 3.348277 4.295662 20 H 4.295662 5.492733 5.492733 4.295662 3.348277 21 Fe 2.836004 2.836004 2.836004 2.836004 2.836004 11 12 13 14 15 11 C 0.000000 12 C 1.423447 0.000000 13 C 2.303185 1.423447 0.000000 14 C 2.303185 2.303185 1.423447 0.000000 15 C 1.423447 2.303185 2.303185 1.423447 0.000000 16 H 2.234628 3.345377 3.345377 2.234628 1.078421 17 H 3.345377 3.345377 2.234628 1.078421 2.234628 18 H 3.345377 2.234628 1.078421 2.234628 3.345377 19 H 2.234628 1.078421 2.234628 3.345377 3.345377 20 H 1.078421 2.234628 3.345377 3.345377 2.234628 21 Fe 2.079899 2.079899 2.079899 2.079899 2.079899 16 17 18 19 20 16 H 0.000000 17 H 2.691051 0.000000 18 H 4.354211 2.691051 0.000000 19 H 4.354211 4.354211 2.691051 0.000000 20 H 2.691051 4.354211 4.354211 2.691051 0.000000 21 Fe 2.836004 2.836004 2.836004 2.836004 2.836004 21 21 Fe 0.000000 Stoichiometry C10H10Fe Framework group D5H[O(Fe),5SGV(C2H2)] Deg. of freedom 4 Full point group D5H NOp 20 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 -1.151593 0.374175 1.691097 2 6 0 -0.711723 -0.979603 1.691097 3 6 0 0.711723 -0.979603 1.691097 4 6 0 1.151593 0.374175 1.691097 5 6 0 0.000000 1.210856 1.691097 6 1 0 0.000000 2.289144 1.674138 7 1 0 2.177106 0.707385 1.674138 8 1 0 1.345525 -1.851957 1.674138 9 1 0 -1.345525 -1.851957 1.674138 10 1 0 -2.177106 0.707385 1.674138 11 6 0 -1.151593 0.374175 -1.691097 12 6 0 -0.711723 -0.979603 -1.691097 13 6 0 0.711723 -0.979603 -1.691097 14 6 0 1.151593 0.374175 -1.691097 15 6 0 -0.000000 1.210856 -1.691097 16 1 0 0.000000 2.289144 -1.674138 17 1 0 2.177106 0.707385 -1.674138 18 1 0 1.345525 -1.851957 -1.674138 19 1 0 -1.345525 -1.851957 -1.674138 20 1 0 -2.177106 0.707385 -1.674138 21 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2092822 1.0403026 1.0403026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 85 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 113 symmetry adapted cartesian basis functions of B2 symmetry. There are 119 symmetry adapted basis functions of A1 symmetry. There are 81 symmetry adapted basis functions of A2 symmetry. There are 90 symmetry adapted basis functions of B1 symmetry. There are 105 symmetry adapted basis functions of B2 symmetry. 395 basis functions, 604 primitive gaussians, 425 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 909.6908940061 Hartrees. NAtoms= 21 NActive= 21 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 395 RedAO= T EigKep= 3.83D-06 NBF= 119 81 90 105 NBsUse= 395 1.00D-06 EigRej= -1.00D+00 NBFU= 119 81 90 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/528293/Gau-27576.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') Virtual (E1") (E1") (A1') (E1') (E1') (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E1") (E1") (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2') (A2") (E1') (E1') (E1") (E1") (E2") (E2") (A1') (E1') (E1') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (E2") (E2") (E1") (E1") (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A2') (A1") (E2') (E2') (A2") (A1') (A2") (A1') (E1") (E1") (E2') (E2') (E2') (E2') (E1') (E1') (A2") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (E2") (E2") (E2") (E2") (A2') (E2') (E2') (A1") (E1") (E1") (E1') (E1') (A2") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (A1") (E2") (E2") (E2') (E2') (A2') (E1") (E1") (A1") (E1') (E1') (E2") (E2") (A2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (A2") (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E1') (E1') (E2") (E2") (E2') (E2') (A1') (A2") (A2') (A1") (E1') (E1') (E1") (E1") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A2") (A1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A1') (E1') (E1') (A2') (E1") (E1") (E2") (E2") (A1") (E1") (E1") (A2") (E2") (E2") (E2') (E2') (A1') (E1') (E1') (E1") (E1") (E2") (E2") (E2') (E2') (A2') (A1") (E1") (E1") (A2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') 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(RB3LYP) = -1650.91227420 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057966 0.000066031 0.000042115 2 6 0.000057966 0.000066031 -0.000042115 3 6 -0.000022141 0.000066031 -0.000068144 4 6 -0.000071650 0.000066031 -0.000000000 5 6 -0.000022141 0.000066031 0.000068144 6 1 0.000066711 -0.000032731 -0.000205314 7 1 0.000215880 -0.000032731 0.000000000 8 1 0.000066710 -0.000032731 0.000205314 9 1 -0.000174650 -0.000032731 0.000126891 10 1 -0.000174650 -0.000032731 -0.000126891 11 6 0.000057966 -0.000066031 0.000042115 12 6 0.000057966 -0.000066031 -0.000042115 13 6 -0.000022141 -0.000066031 -0.000068144 14 6 -0.000071650 -0.000066031 -0.000000000 15 6 -0.000022141 -0.000066031 0.000068144 16 1 0.000066711 0.000032731 -0.000205314 17 1 0.000215880 0.000032731 0.000000000 18 1 0.000066710 0.000032731 0.000205314 19 1 -0.000174650 0.000032731 0.000126891 20 1 -0.000174650 0.000032731 -0.000126891 21 26 0.000000000 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215880 RMS 0.000095260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216368 RMS 0.000052090 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.44D-05 DEPred=-2.11D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 6.0853D-01 7.3036D-02 Trust test= 1.16D+00 RLast= 2.43D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.03131 0.03131 0.03142 0.03142 0.03328 Eigenvalues --- 0.03328 0.03367 0.03367 0.03566 0.03566 Eigenvalues --- 0.03722 0.03722 0.03725 0.03747 0.03747 Eigenvalues --- 0.04074 0.04074 0.04079 0.04079 0.04096 Eigenvalues --- 0.04100 0.04100 0.04147 0.04767 0.05325 Eigenvalues --- 0.05325 0.05997 0.06257 0.12109 0.12109 Eigenvalues --- 0.12905 0.12905 0.13380 0.13380 0.14782 Eigenvalues --- 0.15724 0.15724 0.23134 0.28558 0.28558 Eigenvalues --- 0.30109 0.30109 0.32770 0.34414 0.34414 Eigenvalues --- 0.34581 0.34581 0.35705 0.35705 0.35705 Eigenvalues --- 0.35705 0.35705 0.35705 0.35705 0.35705 Eigenvalues --- 0.35705 0.41129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.93550574D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36963 -0.41680 0.04717 Iteration 1 RMS(Cart)= 0.00024123 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R2 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R3 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R4 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R5 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R6 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R7 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R8 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R9 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R10 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R11 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R12 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R13 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R14 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R15 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R16 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R17 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R18 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R19 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R20 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R21 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R22 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R23 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R24 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R25 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R26 2.68992 0.00008 0.00025 -0.00001 0.00025 2.69017 R27 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R28 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 R29 2.03792 0.00022 0.00068 -0.00008 0.00059 2.03851 R30 3.93044 0.00006 0.00084 -0.00010 0.00074 3.93118 A1 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A2 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A3 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A4 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A5 1.88496 0.00000 0.00000 0.00000 -0.00000 1.88496 A6 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A7 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A8 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A9 1.88496 0.00000 -0.00000 -0.00000 0.00000 1.88496 A10 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A11 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A12 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A13 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A14 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A15 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A16 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A17 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A18 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A19 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A20 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A21 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A22 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A23 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A24 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A25 1.88496 -0.00000 -0.00000 0.00000 0.00000 1.88496 A26 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A27 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A28 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A29 1.88496 0.00000 0.00000 -0.00000 -0.00000 1.88496 A30 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A31 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A32 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A33 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A34 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A35 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A36 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A37 1.88496 0.00000 0.00000 -0.00000 0.00000 1.88496 A38 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A39 2.19903 -0.00000 -0.00000 -0.00000 -0.00000 2.19902 A40 2.17647 -0.00001 -0.00035 -0.00014 -0.00049 2.17598 A41 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A42 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A43 1.89880 -0.00002 0.00017 -0.00003 0.00014 1.89894 A44 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A45 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A46 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A47 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A48 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A49 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A50 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A51 1.89880 -0.00002 0.00017 -0.00003 0.00014 1.89894 A52 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A53 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A54 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A55 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A56 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A57 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A58 1.89880 -0.00002 0.00017 -0.00003 0.00014 1.89894 A59 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A60 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A61 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A62 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A63 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A64 1.89880 -0.00002 0.00017 -0.00003 0.00014 1.89894 A65 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A66 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A67 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A68 2.77982 -0.00001 0.00004 -0.00001 0.00003 2.77986 A69 2.16078 -0.00002 0.00012 -0.00002 0.00010 2.16088 A70 1.89880 -0.00002 0.00017 -0.00003 0.00014 1.89894 A71 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A72 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A73 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A74 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 A75 1.17355 0.00002 -0.00015 0.00003 -0.00013 1.17342 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D3 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 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 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D7 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D10 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D13 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D14 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D15 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D18 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D21 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D22 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D23 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D25 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D26 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D29 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D32 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D33 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D34 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D37 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D40 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D43 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D44 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D45 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D46 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D47 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D48 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D49 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D50 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D51 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D52 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D53 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D54 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D55 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D58 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D59 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D60 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D61 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D62 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D63 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D64 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D66 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D67 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D68 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D69 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D70 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D71 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D72 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D73 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D74 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D75 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D76 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D77 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D78 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D79 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D80 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D81 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D82 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D83 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D84 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D85 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D86 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D87 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D88 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D89 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D90 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D91 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D92 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D93 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D94 3.12216 -0.00002 -0.00033 -0.00020 -0.00052 3.12163 D95 -3.12216 0.00002 0.00033 0.00020 0.00052 -3.12163 D96 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D97 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D98 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D99 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D100 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D101 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D102 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D103 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 D104 0.72926 0.00000 -0.00003 0.00001 -0.00002 0.72923 D105 1.31252 0.00000 -0.00001 0.00000 -0.00001 1.31250 D106 -1.31252 -0.00000 0.00001 -0.00000 0.00001 -1.31250 D107 -0.72926 -0.00000 0.00003 -0.00001 0.00002 -0.72923 D108 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D109 2.76141 -0.00000 0.00002 -0.00000 0.00002 2.76143 D110 -2.76141 0.00000 -0.00002 0.00000 -0.00002 -2.76143 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-9.588431D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4234 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0784 -DE/DX = 0.0002 ! ! R4 R(1,21) 2.0799 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4234 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0784 -DE/DX = 0.0002 ! ! R7 R(2,21) 2.0799 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.4234 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.0784 -DE/DX = 0.0002 ! ! R10 R(3,21) 2.0799 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.4234 -DE/DX = 0.0001 ! ! R12 R(4,7) 1.0784 -DE/DX = 0.0002 ! ! R13 R(4,21) 2.0799 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.0784 -DE/DX = 0.0002 ! ! R15 R(5,21) 2.0799 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.4234 -DE/DX = 0.0001 ! ! R17 R(11,15) 1.4234 -DE/DX = 0.0001 ! ! R18 R(11,20) 1.0784 -DE/DX = 0.0002 ! ! R19 R(11,21) 2.0799 -DE/DX = 0.0001 ! ! R20 R(12,13) 1.4234 -DE/DX = 0.0001 ! ! R21 R(12,19) 1.0784 -DE/DX = 0.0002 ! ! R22 R(12,21) 2.0799 -DE/DX = 0.0001 ! ! R23 R(13,14) 1.4234 -DE/DX = 0.0001 ! ! R24 R(13,18) 1.0784 -DE/DX = 0.0002 ! ! R25 R(13,21) 2.0799 -DE/DX = 0.0001 ! ! R26 R(14,15) 1.4234 -DE/DX = 0.0001 ! ! R27 R(14,17) 1.0784 -DE/DX = 0.0002 ! ! R28 R(14,21) 2.0799 -DE/DX = 0.0001 ! ! R29 R(15,16) 1.0784 -DE/DX = 0.0002 ! ! R30 R(15,21) 2.0799 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.0 -DE/DX = 0.0 ! ! A2 A(2,1,10) 125.9949 -DE/DX = 0.0 ! ! A3 A(5,1,10) 125.9949 -DE/DX = 0.0 ! ! A4 A(10,1,21) 124.7023 -DE/DX = 0.0 ! ! A5 A(1,2,3) 108.0 -DE/DX = 0.0 ! ! A6 A(1,2,9) 125.9949 -DE/DX = 0.0 ! ! A7 A(3,2,9) 125.9949 -DE/DX = 0.0 ! ! A8 A(9,2,21) 124.7023 -DE/DX = 0.0 ! ! A9 A(2,3,4) 108.0 -DE/DX = 0.0 ! ! A10 A(2,3,8) 125.9949 -DE/DX = 0.0 ! ! A11 A(4,3,8) 125.9949 -DE/DX = 0.0 ! ! A12 A(8,3,21) 124.7023 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.0 -DE/DX = 0.0 ! ! A14 A(3,4,7) 125.9949 -DE/DX = 0.0 ! ! A15 A(5,4,7) 125.9949 -DE/DX = 0.0 ! ! A16 A(7,4,21) 124.7023 -DE/DX = 0.0 ! ! A17 A(1,5,4) 108.0 -DE/DX = 0.0 ! ! A18 A(1,5,6) 125.9949 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.9949 -DE/DX = 0.0 ! ! A20 A(6,5,21) 124.7023 -DE/DX = 0.0 ! ! A21 A(12,11,15) 108.0 -DE/DX = 0.0 ! ! A22 A(12,11,20) 125.9949 -DE/DX = 0.0 ! ! A23 A(15,11,20) 125.9949 -DE/DX = 0.0 ! ! A24 A(20,11,21) 124.7023 -DE/DX = 0.0 ! ! A25 A(11,12,13) 108.0 -DE/DX = 0.0 ! ! A26 A(11,12,19) 125.9949 -DE/DX = 0.0 ! ! A27 A(13,12,19) 125.9949 -DE/DX = 0.0 ! ! A28 A(19,12,21) 124.7023 -DE/DX = 0.0 ! ! A29 A(12,13,14) 108.0 -DE/DX = 0.0 ! ! A30 A(12,13,18) 125.9949 -DE/DX = 0.0 ! ! A31 A(14,13,18) 125.9949 -DE/DX = 0.0 ! ! A32 A(18,13,21) 124.7023 -DE/DX = 0.0 ! ! A33 A(13,14,15) 108.0 -DE/DX = 0.0 ! ! A34 A(13,14,17) 125.9949 -DE/DX = 0.0 ! ! A35 A(15,14,17) 125.9949 -DE/DX = 0.0 ! ! A36 A(17,14,21) 124.7023 -DE/DX = 0.0 ! ! A37 A(11,15,14) 108.0 -DE/DX = 0.0 ! ! A38 A(11,15,16) 125.9949 -DE/DX = 0.0 ! ! A39 A(14,15,16) 125.9949 -DE/DX = 0.0 ! ! A40 A(16,15,21) 124.7023 -DE/DX = 0.0 ! ! A41 A(1,21,3) 67.2393 -DE/DX = 0.0 ! ! A42 A(1,21,4) 67.2393 -DE/DX = 0.0 ! ! A43 A(1,21,11) 108.7933 -DE/DX = 0.0 ! ! A44 A(1,21,12) 123.8034 -DE/DX = 0.0 ! ! A45 A(1,21,13) 159.2721 -DE/DX = 0.0 ! ! A46 A(1,21,14) 159.2721 -DE/DX = 0.0 ! ! A47 A(1,21,15) 123.8034 -DE/DX = 0.0 ! ! A48 A(2,21,4) 67.2393 -DE/DX = 0.0 ! ! A49 A(2,21,5) 67.2393 -DE/DX = 0.0 ! ! A50 A(2,21,11) 123.8034 -DE/DX = 0.0 ! ! A51 A(2,21,12) 108.7933 -DE/DX = 0.0 ! ! A52 A(2,21,13) 123.8034 -DE/DX = 0.0 ! ! A53 A(2,21,14) 159.2721 -DE/DX = 0.0 ! ! A54 A(2,21,15) 159.2721 -DE/DX = 0.0 ! ! A55 A(3,21,5) 67.2393 -DE/DX = 0.0 ! ! A56 A(3,21,11) 159.2721 -DE/DX = 0.0 ! ! A57 A(3,21,12) 123.8034 -DE/DX = 0.0 ! ! A58 A(3,21,13) 108.7933 -DE/DX = 0.0 ! ! A59 A(3,21,14) 123.8034 -DE/DX = 0.0 ! ! A60 A(3,21,15) 159.2721 -DE/DX = 0.0 ! ! A61 A(4,21,11) 159.2721 -DE/DX = 0.0 ! ! A62 A(4,21,12) 159.2721 -DE/DX = 0.0 ! ! A63 A(4,21,13) 123.8034 -DE/DX = 0.0 ! ! A64 A(4,21,14) 108.7933 -DE/DX = 0.0 ! ! A65 A(4,21,15) 123.8034 -DE/DX = 0.0 ! ! A66 A(5,21,11) 123.8034 -DE/DX = 0.0 ! ! A67 A(5,21,12) 159.2721 -DE/DX = 0.0 ! ! A68 A(5,21,13) 159.2721 -DE/DX = 0.0 ! ! A69 A(5,21,14) 123.8034 -DE/DX = 0.0 ! ! A70 A(5,21,15) 108.7933 -DE/DX = 0.0 ! ! A71 A(11,21,13) 67.2393 -DE/DX = 0.0 ! ! A72 A(11,21,14) 67.2393 -DE/DX = 0.0 ! ! A73 A(12,21,14) 67.2393 -DE/DX = 0.0 ! ! A74 A(12,21,15) 67.2393 -DE/DX = 0.0 ! ! A75 A(13,21,15) 67.2393 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) -178.8863 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 178.8863 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 178.8863 -DE/DX = 0.0 ! ! D7 D(10,1,5,4) -178.8863 -DE/DX = 0.0 ! ! D8 D(10,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(10,1,21,3) -158.2172 -DE/DX = 0.0 ! ! D10 D(10,1,21,4) 158.2172 -DE/DX = 0.0 ! ! D11 D(10,1,21,11) 0.0 -DE/DX = 0.0 ! ! D12 D(10,1,21,12) -41.7834 -DE/DX = 0.0 ! ! D13 D(10,1,21,13) -75.2016 -DE/DX = 0.0 ! ! D14 D(10,1,21,14) 75.2016 -DE/DX = 0.0 ! ! D15 D(10,1,21,15) 41.7834 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -178.8863 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 178.8863 -DE/DX = 0.0 ! ! D19 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D20 D(9,2,21,4) -158.2172 -DE/DX = 0.0 ! ! D21 D(9,2,21,5) 158.2172 -DE/DX = 0.0 ! ! D22 D(9,2,21,11) 41.7834 -DE/DX = 0.0 ! ! D23 D(9,2,21,12) 0.0 -DE/DX = 0.0 ! ! D24 D(9,2,21,13) -41.7834 -DE/DX = 0.0 ! ! D25 D(9,2,21,14) -75.2016 -DE/DX = 0.0 ! ! D26 D(9,2,21,15) 75.2016 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D28 D(2,3,4,7) -178.8863 -DE/DX = 0.0 ! ! D29 D(8,3,4,5) 178.8863 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D31 D(8,3,21,1) 158.2172 -DE/DX = 0.0 ! ! D32 D(8,3,21,5) -158.2172 -DE/DX = 0.0 ! ! D33 D(8,3,21,11) 75.2016 -DE/DX = 0.0 ! ! D34 D(8,3,21,12) 41.7834 -DE/DX = 0.0 ! ! D35 D(8,3,21,13) 0.0 -DE/DX = 0.0 ! ! D36 D(8,3,21,14) -41.7834 -DE/DX = 0.0 ! ! D37 D(8,3,21,15) -75.2016 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -178.8863 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) 178.8863 -DE/DX = 0.0 ! ! D41 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! ! D42 D(7,4,21,1) -158.2172 -DE/DX = 0.0 ! ! D43 D(7,4,21,2) 158.2172 -DE/DX = 0.0 ! ! D44 D(7,4,21,11) -75.2016 -DE/DX = 0.0 ! ! D45 D(7,4,21,12) 75.2016 -DE/DX = 0.0 ! ! D46 D(7,4,21,13) 41.7834 -DE/DX = 0.0 ! ! D47 D(7,4,21,14) 0.0 -DE/DX = 0.0 ! ! D48 D(7,4,21,15) -41.7834 -DE/DX = 0.0 ! ! D49 D(6,5,21,2) -158.2172 -DE/DX = 0.0 ! ! D50 D(6,5,21,3) 158.2172 -DE/DX = 0.0 ! ! D51 D(6,5,21,11) -41.7834 -DE/DX = 0.0 ! ! D52 D(6,5,21,12) -75.2016 -DE/DX = 0.0 ! ! D53 D(6,5,21,13) 75.2016 -DE/DX = 0.0 ! ! D54 D(6,5,21,14) 41.7834 -DE/DX = 0.0 ! ! D55 D(6,5,21,15) 0.0 -DE/DX = 0.0 ! ! D56 D(15,11,12,13) 0.0 -DE/DX = 0.0 ! ! D57 D(15,11,12,19) 178.8863 -DE/DX = 0.0 ! ! D58 D(20,11,12,13) -178.8863 -DE/DX = 0.0 ! ! D59 D(20,11,12,19) 0.0 -DE/DX = 0.0 ! ! D60 D(12,11,15,14) 0.0 -DE/DX = 0.0 ! ! D61 D(12,11,15,16) -178.8863 -DE/DX = 0.0 ! ! D62 D(20,11,15,14) 178.8863 -DE/DX = 0.0 ! ! D63 D(20,11,15,16) 0.0 -DE/DX = 0.0 ! ! D64 D(20,11,21,1) 0.0 -DE/DX = 0.0 ! ! D65 D(20,11,21,2) 41.7834 -DE/DX = 0.0 ! ! D66 D(20,11,21,3) 75.2016 -DE/DX = 0.0 ! ! D67 D(20,11,21,4) -75.2016 -DE/DX = 0.0 ! ! D68 D(20,11,21,5) -41.7834 -DE/DX = 0.0 ! ! D69 D(20,11,21,13) 158.2172 -DE/DX = 0.0 ! ! D70 D(20,11,21,14) -158.2172 -DE/DX = 0.0 ! ! D71 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D72 D(11,12,13,18) 178.8863 -DE/DX = 0.0 ! ! D73 D(19,12,13,14) -178.8863 -DE/DX = 0.0 ! ! D74 D(19,12,13,18) 0.0 -DE/DX = 0.0 ! ! D75 D(19,12,21,1) -41.7834 -DE/DX = 0.0 ! ! D76 D(19,12,21,2) 0.0 -DE/DX = 0.0 ! ! D77 D(19,12,21,3) 41.7834 -DE/DX = 0.0 ! ! D78 D(19,12,21,4) 75.2016 -DE/DX = 0.0 ! ! D79 D(19,12,21,5) -75.2016 -DE/DX = 0.0 ! ! D80 D(19,12,21,14) 158.2172 -DE/DX = 0.0 ! ! D81 D(19,12,21,15) -158.2172 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D83 D(12,13,14,17) 178.8863 -DE/DX = 0.0 ! ! D84 D(18,13,14,15) -178.8863 -DE/DX = 0.0 ! ! D85 D(18,13,14,17) 0.0 -DE/DX = 0.0 ! ! D86 D(18,13,21,1) -75.2016 -DE/DX = 0.0 ! ! D87 D(18,13,21,2) -41.7834 -DE/DX = 0.0 ! ! D88 D(18,13,21,3) 0.0 -DE/DX = 0.0 ! ! D89 D(18,13,21,4) 41.7834 -DE/DX = 0.0 ! ! D90 D(18,13,21,5) 75.2016 -DE/DX = 0.0 ! ! D91 D(18,13,21,11) -158.2172 -DE/DX = 0.0 ! ! D92 D(18,13,21,15) 158.2172 -DE/DX = 0.0 ! ! D93 D(13,14,15,11) 0.0 -DE/DX = 0.0 ! ! D94 D(13,14,15,16) 178.8863 -DE/DX = 0.0 ! ! D95 D(17,14,15,11) -178.8863 -DE/DX = 0.0 ! ! D96 D(17,14,15,16) 0.0 -DE/DX = 0.0 ! ! D97 D(17,14,21,1) 75.2016 -DE/DX = 0.0 ! ! D98 D(17,14,21,2) -75.2016 -DE/DX = 0.0 ! ! D99 D(17,14,21,3) -41.7834 -DE/DX = 0.0 ! ! D100 D(17,14,21,4) 0.0 -DE/DX = 0.0 ! ! D101 D(17,14,21,5) 41.7834 -DE/DX = 0.0 ! ! D102 D(17,14,21,11) 158.2172 -DE/DX = 0.0 ! ! D103 D(17,14,21,12) -158.2172 -DE/DX = 0.0 ! ! D104 D(16,15,21,1) 41.7834 -DE/DX = 0.0 ! ! D105 D(16,15,21,2) 75.2016 -DE/DX = 0.0 ! ! D106 D(16,15,21,3) -75.2016 -DE/DX = 0.0 ! ! D107 D(16,15,21,4) -41.7834 -DE/DX = 0.0 ! ! D108 D(16,15,21,5) 0.0 -DE/DX = 0.0 ! ! D109 D(16,15,21,12) 158.2172 -DE/DX = 0.0 ! ! D110 D(16,15,21,13) -158.2172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003037 0.036980 0.002206 2 6 0 0.003037 0.036980 1.425653 3 6 0 1.356815 0.036980 1.865523 4 6 0 2.193496 0.036980 0.713930 5 6 0 1.356816 0.036980 -0.437663 6 1 0 1.690025 0.020021 -1.463176 7 1 0 3.271785 0.020021 0.713930 8 1 0 1.690025 0.020021 2.891036 9 1 0 -0.869317 0.020021 2.059455 10 1 0 -0.869316 0.020021 -0.631596 11 6 0 0.003037 -3.345214 0.002206 12 6 0 0.003037 -3.345214 1.425653 13 6 0 1.356815 -3.345214 1.865523 14 6 0 2.193496 -3.345214 0.713930 15 6 0 1.356816 -3.345214 -0.437663 16 1 0 1.690025 -3.328255 -1.463176 17 1 0 3.271785 -3.328255 0.713930 18 1 0 1.690025 -3.328255 2.891036 19 1 0 -0.869317 -3.328255 2.059455 20 1 0 -0.869316 -3.328255 -0.631596 21 26 0 0.982640 -1.654117 0.713930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423447 0.000000 3 C 2.303185 1.423447 0.000000 4 C 2.303185 2.303185 1.423447 0.000000 5 C 1.423447 2.303185 2.303185 1.423447 0.000000 6 H 2.234628 3.345377 3.345377 2.234628 1.078421 7 H 3.345377 3.345377 2.234628 1.078421 2.234628 8 H 3.345377 2.234628 1.078421 2.234628 3.345377 9 H 2.234628 1.078421 2.234628 3.345377 3.345377 10 H 1.078421 2.234628 3.345377 3.345377 2.234628 11 C 3.382194 3.669528 4.091931 4.091931 3.669528 12 C 3.669528 3.382194 3.669528 4.091931 4.091931 13 C 4.091931 3.669528 3.382194 3.669528 4.091931 14 C 4.091931 4.091931 3.669528 3.382194 3.669528 15 C 3.669528 4.091931 4.091931 3.669528 3.382194 16 H 4.039564 4.745110 4.745110 4.039564 3.533768 17 H 4.745110 4.745110 4.039564 3.533768 4.039564 18 H 4.745110 4.039564 3.533768 4.039564 4.745110 19 H 4.039564 3.533768 4.039564 4.745110 4.745110 20 H 3.533768 4.039564 4.745110 4.745110 4.039564 21 Fe 2.079899 2.079899 2.079899 2.079899 2.079899 6 7 8 9 10 6 H 0.000000 7 H 2.691051 0.000000 8 H 4.354211 2.691051 0.000000 9 H 4.354211 4.354211 2.691051 0.000000 10 H 2.691051 4.354211 4.354211 2.691051 0.000000 11 C 4.039564 4.745110 4.745110 4.039564 3.533768 12 C 4.745110 4.745110 4.039564 3.533768 4.039564 13 C 4.745110 4.039564 3.533768 4.039564 4.745110 14 C 4.039564 3.533768 4.039564 4.745110 4.745110 15 C 3.533768 4.039564 4.745110 4.745110 4.039564 16 H 3.348277 4.295662 5.492733 5.492733 4.295662 17 H 4.295662 3.348277 4.295662 5.492733 5.492733 18 H 5.492733 4.295662 3.348277 4.295662 5.492733 19 H 5.492733 5.492733 4.295662 3.348277 4.295662 20 H 4.295662 5.492733 5.492733 4.295662 3.348277 21 Fe 2.836004 2.836004 2.836004 2.836004 2.836004 11 12 13 14 15 11 C 0.000000 12 C 1.423447 0.000000 13 C 2.303185 1.423447 0.000000 14 C 2.303185 2.303185 1.423447 0.000000 15 C 1.423447 2.303185 2.303185 1.423447 0.000000 16 H 2.234628 3.345377 3.345377 2.234628 1.078421 17 H 3.345377 3.345377 2.234628 1.078421 2.234628 18 H 3.345377 2.234628 1.078421 2.234628 3.345377 19 H 2.234628 1.078421 2.234628 3.345377 3.345377 20 H 1.078421 2.234628 3.345377 3.345377 2.234628 21 Fe 2.079899 2.079899 2.079899 2.079899 2.079899 16 17 18 19 20 16 H 0.000000 17 H 2.691051 0.000000 18 H 4.354211 2.691051 0.000000 19 H 4.354211 4.354211 2.691051 0.000000 20 H 2.691051 4.354211 4.354211 2.691051 0.000000 21 Fe 2.836004 2.836004 2.836004 2.836004 2.836004 21 21 Fe 0.000000 Stoichiometry C10H10Fe Framework group D5H[O(Fe),5SGV(C2H2)] Deg. of freedom 4 Full point group D5H NOp 20 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 -1.151593 0.374175 1.691097 2 6 0 -0.711723 -0.979603 1.691097 3 6 0 0.711723 -0.979603 1.691097 4 6 0 1.151593 0.374175 1.691097 5 6 0 0.000000 1.210856 1.691097 6 1 0 0.000000 2.289144 1.674138 7 1 0 2.177106 0.707385 1.674138 8 1 0 1.345525 -1.851957 1.674138 9 1 0 -1.345525 -1.851957 1.674138 10 1 0 -2.177106 0.707385 1.674138 11 6 0 -1.151593 0.374175 -1.691097 12 6 0 -0.711723 -0.979603 -1.691097 13 6 0 0.711723 -0.979603 -1.691097 14 6 0 1.151593 0.374175 -1.691097 15 6 0 0.000000 1.210856 -1.691097 16 1 0 0.000000 2.289144 -1.674138 17 1 0 2.177106 0.707385 -1.674138 18 1 0 1.345525 -1.851957 -1.674138 19 1 0 -1.345525 -1.851957 -1.674138 20 1 0 -2.177106 0.707385 -1.674138 21 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2092822 1.0403026 1.0403026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') Virtual (E1") (E1") (A1') (E1') (E1') (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E1") (E1") (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2") (A2') (E1') (E1') (E1") (E1") (E2") (E2") (A1') (E1') (E1') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (E2") (E2") (E1") (E1") (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A2') (A1") (E2') (E2') (A2") (A1') (A2") (A1') (E1") (E1") (E2') (E2') (E2') (E2') (E1') (E1') (A2") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (E2") (E2") (E2") (E2") (A2') (E2') (E2') (A1") (E1") (E1") (A2") (E1') (E1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (A1") (E2") (E2") (E2') (E2') (A2') (E1") (E1") (A1") (E1') (E1') (E2") (E2") (A2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (A2") (E1') (E1') (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E1') (E1') (E2") (E2") (E2') (E2') (A1') (A2") (A2') (A1") (E1') (E1') (E1") (E1") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A2") (A1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E1') (E1') (A2') (E1") (E1") (E2") (E2") (A1") (A2") (E1") (E1") (E2") (E2") (E2') (E2') (A1') (E1') (E1') (E1") (E1") (E2") (E2") (E2') (E2') (A2') (A1") (E1") (E1") (A2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -256.01246 -29.95673 -25.84429 -25.82461 -25.82461 Alpha occ. eigenvalues -- -10.17666 -10.17666 -10.17638 -10.17638 -10.17638 Alpha occ. eigenvalues -- -10.17638 -10.17583 -10.17583 -10.17582 -10.17582 Alpha occ. eigenvalues -- -3.39503 -2.19933 -2.15458 -2.15458 -0.89249 Alpha occ. eigenvalues -- -0.87776 -0.71332 -0.71332 -0.71253 -0.71253 Alpha occ. eigenvalues -- -0.54868 -0.54868 -0.54136 -0.54136 -0.53852 Alpha occ. eigenvalues -- -0.52663 -0.41362 -0.41050 -0.41050 -0.40290 Alpha occ. eigenvalues -- -0.40290 -0.38344 -0.38344 -0.37928 -0.37928 Alpha occ. eigenvalues -- -0.36443 -0.27061 -0.27061 -0.25149 -0.25149 Alpha occ. eigenvalues -- -0.23153 -0.20066 -0.20066 Alpha virt. eigenvalues -- -0.01377 -0.01377 -0.01111 0.01767 0.01767 Alpha virt. eigenvalues -- 0.02148 0.03358 0.03358 0.04267 0.04731 Alpha virt. eigenvalues -- 0.04731 0.04885 0.04885 0.05191 0.05191 Alpha virt. eigenvalues -- 0.07181 0.07407 0.08060 0.08060 0.08448 Alpha virt. eigenvalues -- 0.08448 0.09204 0.09204 0.12592 0.12592 Alpha virt. eigenvalues -- 0.13119 0.13119 0.13155 0.13745 0.13745 Alpha virt. eigenvalues -- 0.16481 0.16623 0.16623 0.16947 0.16947 Alpha virt. eigenvalues -- 0.17264 0.17264 0.17780 0.17780 0.18464 Alpha virt. eigenvalues -- 0.18464 0.19452 0.20647 0.20668 0.21711 Alpha virt. eigenvalues -- 0.21711 0.21799 0.21799 0.22206 0.22206 Alpha virt. eigenvalues -- 0.23988 0.24200 0.24200 0.24387 0.25754 Alpha virt. eigenvalues -- 0.25754 0.26770 0.26770 0.27971 0.27971 Alpha virt. eigenvalues -- 0.29237 0.29996 0.29996 0.33926 0.33926 Alpha virt. eigenvalues -- 0.34089 0.35531 0.35531 0.38965 0.38965 Alpha virt. eigenvalues -- 0.41465 0.41465 0.43057 0.44072 0.45578 Alpha virt. eigenvalues -- 0.45578 0.45687 0.45729 0.46904 0.50263 Alpha virt. eigenvalues -- 0.53851 0.53851 0.54865 0.54865 0.58520 Alpha virt. eigenvalues -- 0.58520 0.59598 0.59598 0.60673 0.62054 Alpha virt. eigenvalues -- 0.62054 0.62182 0.62182 0.62830 0.62830 Alpha virt. eigenvalues -- 0.62961 0.64075 0.64075 0.65956 0.65956 Alpha virt. eigenvalues -- 0.67797 0.67797 0.68812 0.68812 0.69762 Alpha virt. eigenvalues -- 0.70015 0.70015 0.70692 0.70692 0.71226 Alpha virt. eigenvalues -- 0.72562 0.72562 0.73445 0.74487 0.74487 Alpha virt. eigenvalues -- 0.76663 0.76733 0.76733 0.82135 0.85683 Alpha virt. eigenvalues -- 0.85683 0.86159 0.86159 0.89231 0.89231 Alpha virt. eigenvalues -- 0.94771 0.94771 0.95865 0.96579 0.98951 Alpha virt. eigenvalues -- 1.00607 1.00607 1.07744 1.07744 1.09189 Alpha virt. eigenvalues -- 1.09189 1.09400 1.09400 1.18652 1.18652 Alpha virt. eigenvalues -- 1.21190 1.21190 1.23998 1.24672 1.27491 Alpha virt. eigenvalues -- 1.27491 1.28654 1.28654 1.28732 1.28732 Alpha virt. eigenvalues -- 1.30331 1.30331 1.31297 1.31297 1.38069 Alpha virt. eigenvalues -- 1.39241 1.39490 1.39490 1.39822 1.40848 Alpha virt. eigenvalues -- 1.40848 1.41764 1.41764 1.42002 1.42002 Alpha virt. eigenvalues -- 1.44288 1.45511 1.45511 1.47351 1.47351 Alpha virt. eigenvalues -- 1.47740 1.51363 1.51363 1.51806 1.56724 Alpha virt. eigenvalues -- 1.56724 1.57828 1.57828 1.59246 1.63573 Alpha virt. eigenvalues -- 1.63573 1.67497 1.76767 1.76767 1.79875 Alpha virt. eigenvalues -- 1.79875 1.84471 1.84471 1.87184 1.87184 Alpha virt. eigenvalues -- 2.00204 2.00204 2.07494 2.07552 2.07552 Alpha virt. eigenvalues -- 2.08423 2.09620 2.09620 2.10986 2.10986 Alpha virt. eigenvalues -- 2.14412 2.14412 2.18716 2.18716 2.19049 Alpha virt. eigenvalues -- 2.19049 2.26478 2.26478 2.30762 2.35981 Alpha virt. eigenvalues -- 2.48043 2.49816 2.50307 2.50307 2.50608 Alpha virt. eigenvalues -- 2.50608 2.52555 2.62279 2.62279 2.67679 Alpha virt. eigenvalues -- 2.67679 2.71397 2.71397 2.74212 2.76580 Alpha virt. eigenvalues -- 2.83060 2.83334 2.83334 2.86015 2.86015 Alpha virt. eigenvalues -- 2.97647 2.97647 2.98035 2.98035 3.01438 Alpha virt. eigenvalues -- 3.01438 3.05748 3.05748 3.06941 3.06941 Alpha virt. eigenvalues -- 3.11112 3.11112 3.15527 3.16461 3.16461 Alpha virt. eigenvalues -- 3.20770 3.20770 3.23926 3.23926 3.27038 Alpha virt. eigenvalues -- 3.27038 3.30669 3.30669 3.35905 3.41219 Alpha virt. eigenvalues -- 3.41971 3.41971 3.47952 3.47952 3.54443 Alpha virt. eigenvalues -- 3.54443 3.55689 3.55700 3.55700 3.56542 Alpha virt. eigenvalues -- 3.56542 3.62013 3.62163 3.62163 3.62241 Alpha virt. eigenvalues -- 3.62241 3.65113 3.65271 3.65309 3.65309 Alpha virt. eigenvalues -- 3.65821 3.65821 3.66916 3.66916 3.68467 Alpha virt. eigenvalues -- 3.70826 3.70826 3.74520 3.74520 3.76114 Alpha virt. eigenvalues -- 3.76114 3.76869 3.76869 3.77126 3.78137 Alpha virt. eigenvalues -- 3.89280 3.89280 3.89839 3.91657 3.91657 Alpha virt. eigenvalues -- 3.92422 3.96655 3.96655 4.01556 4.01556 Alpha virt. eigenvalues -- 4.11705 4.14024 4.14024 4.17523 4.17523 Alpha virt. eigenvalues -- 4.35425 4.55409 4.55409 4.59334 4.59334 Alpha virt. eigenvalues -- 4.77224 4.77224 4.79133 4.79133 5.10757 Alpha virt. eigenvalues -- 5.10965 6.02676 6.02676 6.10433 6.12386 Alpha virt. eigenvalues -- 6.12386 6.31426 6.37058 6.37058 6.37651 Alpha virt. eigenvalues -- 6.37651 6.50406 6.50406 8.52529 8.52529 Alpha virt. eigenvalues -- 9.03406 23.89934 23.90972 23.99141 23.99141 Alpha virt. eigenvalues -- 24.03058 24.03058 24.22535 24.22535 24.23475 Alpha virt. eigenvalues -- 24.23475 26.88689 34.28696 34.28696 34.73805 Alpha virt. eigenvalues -- 147.74653 777.58491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.818622 0.637643 -0.129597 -0.129597 0.637643 -0.067027 2 C 0.637643 5.818622 0.637643 -0.129597 -0.129597 0.010669 3 C -0.129597 0.637643 5.818622 0.637643 -0.129597 0.010669 4 C -0.129597 -0.129597 0.637643 5.818622 0.637643 -0.067027 5 C 0.637643 -0.129597 -0.129597 0.637643 5.818622 0.449858 6 H -0.067027 0.010669 0.010669 -0.067027 0.449858 0.556930 7 H 0.010669 0.010669 -0.067027 0.449858 -0.067027 -0.001159 8 H 0.010669 -0.067027 0.449858 -0.067027 0.010669 -0.000065 9 H -0.067027 0.449858 -0.067027 0.010669 0.010669 -0.000065 10 H 0.449858 -0.067027 0.010669 0.010669 -0.067027 -0.001159 11 C -0.011325 0.025985 -0.188508 -0.188508 0.025985 0.004401 12 C 0.025985 -0.011325 0.025985 -0.188508 -0.188508 -0.000812 13 C -0.188508 0.025985 -0.011325 0.025985 -0.188508 -0.000812 14 C -0.188508 -0.188508 0.025985 -0.011325 0.025985 0.004401 15 C 0.025985 -0.188508 -0.188508 0.025985 -0.011325 -0.013610 16 H 0.004401 -0.000812 -0.000812 0.004401 -0.013610 0.000874 17 H -0.000812 -0.000812 0.004401 -0.013610 0.004401 0.000042 18 H -0.000812 0.004401 -0.013610 0.004401 -0.000812 0.000010 19 H 0.004401 -0.013610 0.004401 -0.000812 -0.000812 0.000010 20 H -0.013610 0.004401 -0.000812 -0.000812 0.004401 0.000042 21 Fe -0.589100 -0.589100 -0.589100 -0.589100 -0.589100 0.023458 7 8 9 10 11 12 1 C 0.010669 0.010669 -0.067027 0.449858 -0.011325 0.025985 2 C 0.010669 -0.067027 0.449858 -0.067027 0.025985 -0.011325 3 C -0.067027 0.449858 -0.067027 0.010669 -0.188508 0.025985 4 C 0.449858 -0.067027 0.010669 0.010669 -0.188508 -0.188508 5 C -0.067027 0.010669 0.010669 -0.067027 0.025985 -0.188508 6 H -0.001159 -0.000065 -0.000065 -0.001159 0.004401 -0.000812 7 H 0.556930 -0.001159 -0.000065 -0.000065 -0.000812 -0.000812 8 H -0.001159 0.556930 -0.001159 -0.000065 -0.000812 0.004401 9 H -0.000065 -0.001159 0.556930 -0.001159 0.004401 -0.013610 10 H -0.000065 -0.000065 -0.001159 0.556930 -0.013610 0.004401 11 C -0.000812 -0.000812 0.004401 -0.013610 5.818622 0.637643 12 C -0.000812 0.004401 -0.013610 0.004401 0.637643 5.818622 13 C 0.004401 -0.013610 0.004401 -0.000812 -0.129597 0.637643 14 C -0.013610 0.004401 -0.000812 -0.000812 -0.129597 -0.129597 15 C 0.004401 -0.000812 -0.000812 0.004401 0.637643 -0.129597 16 H 0.000042 0.000010 0.000010 0.000042 -0.067027 0.010669 17 H 0.000874 0.000042 0.000010 0.000010 0.010669 0.010669 18 H 0.000042 0.000874 0.000042 0.000010 0.010669 -0.067027 19 H 0.000010 0.000042 0.000874 0.000042 -0.067027 0.449858 20 H 0.000010 0.000010 0.000042 0.000874 0.449858 -0.067027 21 Fe 0.023458 0.023458 0.023458 0.023458 -0.589100 -0.589100 13 14 15 16 17 18 1 C -0.188508 -0.188508 0.025985 0.004401 -0.000812 -0.000812 2 C 0.025985 -0.188508 -0.188508 -0.000812 -0.000812 0.004401 3 C -0.011325 0.025985 -0.188508 -0.000812 0.004401 -0.013610 4 C 0.025985 -0.011325 0.025985 0.004401 -0.013610 0.004401 5 C -0.188508 0.025985 -0.011325 -0.013610 0.004401 -0.000812 6 H -0.000812 0.004401 -0.013610 0.000874 0.000042 0.000010 7 H 0.004401 -0.013610 0.004401 0.000042 0.000874 0.000042 8 H -0.013610 0.004401 -0.000812 0.000010 0.000042 0.000874 9 H 0.004401 -0.000812 -0.000812 0.000010 0.000010 0.000042 10 H -0.000812 -0.000812 0.004401 0.000042 0.000010 0.000010 11 C -0.129597 -0.129597 0.637643 -0.067027 0.010669 0.010669 12 C 0.637643 -0.129597 -0.129597 0.010669 0.010669 -0.067027 13 C 5.818622 0.637643 -0.129597 0.010669 -0.067027 0.449858 14 C 0.637643 5.818622 0.637643 -0.067027 0.449858 -0.067027 15 C -0.129597 0.637643 5.818622 0.449858 -0.067027 0.010669 16 H 0.010669 -0.067027 0.449858 0.556930 -0.001159 -0.000065 17 H -0.067027 0.449858 -0.067027 -0.001159 0.556930 -0.001159 18 H 0.449858 -0.067027 0.010669 -0.000065 -0.001159 0.556930 19 H -0.067027 0.010669 0.010669 -0.000065 -0.000065 -0.001159 20 H 0.010669 0.010669 -0.067027 -0.001159 -0.000065 -0.000065 21 Fe -0.589100 -0.589100 -0.589100 0.023458 0.023458 0.023458 19 20 21 1 C 0.004401 -0.013610 -0.589100 2 C -0.013610 0.004401 -0.589100 3 C 0.004401 -0.000812 -0.589100 4 C -0.000812 -0.000812 -0.589100 5 C -0.000812 0.004401 -0.589100 6 H 0.000010 0.000042 0.023458 7 H 0.000010 0.000010 0.023458 8 H 0.000042 0.000010 0.023458 9 H 0.000874 0.000042 0.023458 10 H 0.000042 0.000874 0.023458 11 C -0.067027 0.449858 -0.589100 12 C 0.449858 -0.067027 -0.589100 13 C -0.067027 0.010669 -0.589100 14 C 0.010669 0.010669 -0.589100 15 C 0.010669 -0.067027 -0.589100 16 H -0.000065 -0.001159 0.023458 17 H -0.000065 -0.000065 0.023458 18 H -0.001159 -0.000065 0.023458 19 H 0.556930 -0.001159 0.023458 20 H -0.001159 0.556930 0.023458 21 Fe 0.023458 0.023458 30.160586 Mulliken charges: 1 1 C -0.239954 2 C -0.239954 3 C -0.239954 4 C -0.239954 5 C -0.239954 6 H 0.090371 7 H 0.090371 8 H 0.090371 9 H 0.090371 10 H 0.090371 11 C -0.239954 12 C -0.239954 13 C -0.239954 14 C -0.239954 15 C -0.239954 16 H 0.090371 17 H 0.090371 18 H 0.090371 19 H 0.090371 20 H 0.090371 21 Fe 1.495828 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149583 2 C -0.149583 3 C -0.149583 4 C -0.149583 5 C -0.149583 11 C -0.149583 12 C -0.149583 13 C -0.149583 14 C -0.149583 15 C -0.149583 21 Fe 1.495828 Electronic spatial extent (au): = 1375.9774 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= -68.0653 YY= -68.0653 ZZ= -81.5739 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5029 YY= 4.5029 ZZ= -9.0057 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.5630 YYYY= -388.5630 ZZZZ= -1238.5179 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -129.5210 XXZZ= -249.9948 YYZZ= -249.9948 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 9.096908940061D+02 E-N=-5.726538933356D+03 KE= 1.648030825522D+03 Symmetry A1 KE= 1.077740974206D+03 Symmetry A2 KE= 8.045253939295D+01 Symmetry B1 KE= 2.295326410443D+02 Symmetry B2 KE= 2.603046708791D+02 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,1,A7,5,D6,0 H,1,B9,2,A8,3,D7,0 C,1,B10,2,A9,3,D8,0 C,11,B11,1,A10,2,D9,0 C,12,B12,11,A11,1,D10,0 C,13,B13,12,A12,11,D11,0 C,11,B14,12,A13,13,D12,0 H,15,B15,11,A14,12,D13,0 H,14,B16,15,A15,11,D14,0 H,13,B17,14,A16,15,D15,0 H,12,B18,11,A17,15,D16,0 H,11,B19,12,A18,13,D17,0 Fe,1,B20,2,A19,3,D18,0 Variables: B1=1.42344681 B2=1.42344681 B3=1.42344681 B4=1.42344681 B5=1.0784215 B6=1.0784215 B7=1.0784215 B8=1.0784215 B9=1.0784215 B10=3.3821937 B11=1.42344681 B12=1.42344681 B13=1.42344681 B14=1.42344681 B15=1.0784215 B16=1.0784215 B17=1.0784215 B18=1.0784215 B19=1.0784215 B20=2.07989934 A1=108. A2=108. A3=108. A4=125.99485286 A5=125.99485286 A6=125.99485286 A7=125.99485286 A8=125.99485286 A9=90. A10=90. A11=108. A12=108. A13=108. A14=125.99485286 A15=125.99485286 A16=125.99485286 A17=125.99485286 A18=125.99485286 A19=69.98956529 D1=0. D2=0. D3=178.88631103 D4=178.88631103 D5=178.88631103 D6=-178.88631103 D7=178.88631103 D8=90. D9=0. D10=-90. D11=0. D12=0. D13=-178.88631103 D14=-178.88631103 D15=-178.88631103 D16=178.88631103 D17=-178.88631103 D18=59.91753482 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C10H10Fe1\BESSELMAN\04- Oct-2020\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H10F e ferrocene D5h\\0,1\C,0.0030371817,0.0369798518,0.0022063977\C,0.0030 37005,0.0369798618,1.425653207\C,1.3568153139,0.036979858,1.8655226297 \C,2.1934964988,0.0369798456,0.7139300744\C,1.3568155999,0.0369798418, -0.4376626888\H,1.6900250902,0.0200212928,-1.4631756185\H,3.2717846484 ,0.0200213,0.7139302084\H,1.6900245496,0.0200213234,2.8910356424\H,-0. 8693165117,0.0200213306,2.0594549709\H,-0.8693161776,0.0200213117,-0.6 315955826\C,0.0030371645,-3.3452138519,0.0022064215\C,0.0030369877,-3. 3452138419,1.4256532308\C,1.3568152966,-3.3452138457,1.8655226535\C,2. 1934964815,-3.3452138581,0.7139300981\C,1.3568155826,-3.3452138619,-0. 4376626651\H,1.6900250731,-3.3282553307,-1.463175595\H,3.2717846313,-3 .3282553235,0.7139302319\H,1.6900245325,-3.3282553001,2.891035666\H,-0 .8693165288,-3.3282552929,2.0594549944\H,-0.8693161947,-3.3282553118,- 0.6315955591\Fe,0.9826403112,-1.654117,0.7139299359\\Version=ES64L-G16 RevC.01\State=1-A1'\HF=-1650.9122742\RMSD=5.107e-09\RMSF=9.526e-05\Dip ole=0.,0.,0.\Quadrupole=3.3477763,-6.6955527,3.3477763,0.,0.,0.\PG=D05 H [O(Fe1),5SGV(C2H2)]\\@ The archive entry for this job was punched. Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 20 minutes 8.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 42.5 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 4 09:26:45 2020. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/528293/Gau-27576.chk" ---------------------- C10H10Fe ferrocene D5h ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0030371817,0.0369798518,0.0022063977 C,0,0.003037005,0.0369798618,1.425653207 C,0,1.3568153139,0.036979858,1.8655226297 C,0,2.1934964988,0.0369798456,0.7139300744 C,0,1.3568155999,0.0369798418,-0.4376626888 H,0,1.6900250902,0.0200212928,-1.4631756185 H,0,3.2717846484,0.0200213,0.7139302084 H,0,1.6900245496,0.0200213234,2.8910356424 H,0,-0.8693165117,0.0200213306,2.0594549709 H,0,-0.8693161776,0.0200213117,-0.6315955826 C,0,0.0030371645,-3.3452138519,0.0022064215 C,0,0.0030369877,-3.3452138419,1.4256532308 C,0,1.3568152966,-3.3452138457,1.8655226535 C,0,2.1934964815,-3.3452138581,0.7139300981 C,0,1.3568155826,-3.3452138619,-0.4376626651 H,0,1.6900250731,-3.3282553307,-1.463175595 H,0,3.2717846313,-3.3282553235,0.7139302319 H,0,1.6900245325,-3.3282553001,2.891035666 H,0,-0.8693165288,-3.3282552929,2.0594549944 H,0,-0.8693161947,-3.3282553118,-0.6315955591 Fe,0,0.9826403112,-1.654117,0.7139299359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4234 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0784 calculate D2E/DX2 analytically ! ! R4 R(1,21) 2.0799 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4234 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,21) 2.0799 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4234 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0784 calculate D2E/DX2 analytically ! ! R10 R(3,21) 2.0799 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4234 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0784 calculate D2E/DX2 analytically ! ! R13 R(4,21) 2.0799 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0784 calculate D2E/DX2 analytically ! ! R15 R(5,21) 2.0799 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4234 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4234 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.0784 calculate D2E/DX2 analytically ! ! R19 R(11,21) 2.0799 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4234 calculate D2E/DX2 analytically ! ! R21 R(12,19) 1.0784 calculate D2E/DX2 analytically ! ! R22 R(12,21) 2.0799 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4234 calculate D2E/DX2 analytically ! ! R24 R(13,18) 1.0784 calculate D2E/DX2 analytically ! ! R25 R(13,21) 2.0799 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.4234 calculate D2E/DX2 analytically ! ! R27 R(14,17) 1.0784 calculate D2E/DX2 analytically ! ! R28 R(14,21) 2.0799 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.0784 calculate D2E/DX2 analytically ! ! R30 R(15,21) 2.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 125.9949 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 125.9949 calculate D2E/DX2 analytically ! ! A4 A(10,1,21) 124.7023 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 108.0 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 125.9949 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 125.9949 calculate D2E/DX2 analytically ! ! A8 A(9,2,21) 124.7023 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 108.0 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 125.9949 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 125.9949 calculate D2E/DX2 analytically ! ! A12 A(8,3,21) 124.7023 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.0 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 125.9949 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 125.9949 calculate D2E/DX2 analytically ! ! A16 A(7,4,21) 124.7023 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 108.0 calculate D2E/DX2 analytically ! ! A18 A(1,5,6) 125.9949 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 125.9949 calculate D2E/DX2 analytically ! ! A20 A(6,5,21) 124.7023 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 108.0 calculate D2E/DX2 analytically ! ! A22 A(12,11,20) 125.9949 calculate D2E/DX2 analytically ! ! A23 A(15,11,20) 125.9949 calculate D2E/DX2 analytically ! ! A24 A(20,11,21) 124.7023 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 108.0 calculate D2E/DX2 analytically ! ! A26 A(11,12,19) 125.9949 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 125.9949 calculate D2E/DX2 analytically ! ! A28 A(19,12,21) 124.7023 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 108.0 calculate D2E/DX2 analytically ! ! A30 A(12,13,18) 125.9949 calculate D2E/DX2 analytically ! ! A31 A(14,13,18) 125.9949 calculate D2E/DX2 analytically ! ! A32 A(18,13,21) 124.7023 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 108.0 calculate D2E/DX2 analytically ! ! A34 A(13,14,17) 125.9949 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 125.9949 calculate D2E/DX2 analytically ! ! A36 A(17,14,21) 124.7023 calculate D2E/DX2 analytically ! ! A37 A(11,15,14) 108.0 calculate D2E/DX2 analytically ! ! A38 A(11,15,16) 125.9949 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 125.9949 calculate D2E/DX2 analytically ! ! A40 A(16,15,21) 124.7023 calculate D2E/DX2 analytically ! ! A41 A(1,21,3) 67.2393 calculate D2E/DX2 analytically ! ! A42 A(1,21,4) 67.2393 calculate D2E/DX2 analytically ! ! A43 A(1,21,11) 108.7933 calculate D2E/DX2 analytically ! ! A44 A(1,21,12) 123.8034 calculate D2E/DX2 analytically ! ! A45 A(1,21,13) 159.2721 calculate D2E/DX2 analytically ! ! A46 A(1,21,14) 159.2721 calculate D2E/DX2 analytically ! ! A47 A(1,21,15) 123.8034 calculate D2E/DX2 analytically ! ! A48 A(2,21,4) 67.2393 calculate D2E/DX2 analytically ! ! A49 A(2,21,5) 67.2393 calculate D2E/DX2 analytically ! ! A50 A(2,21,11) 123.8034 calculate D2E/DX2 analytically ! ! A51 A(2,21,12) 108.7933 calculate D2E/DX2 analytically ! ! A52 A(2,21,13) 123.8034 calculate D2E/DX2 analytically ! ! A53 A(2,21,14) 159.2721 calculate D2E/DX2 analytically ! ! A54 A(2,21,15) 159.2721 calculate D2E/DX2 analytically ! ! A55 A(3,21,5) 67.2393 calculate D2E/DX2 analytically ! ! A56 A(3,21,11) 159.2721 calculate D2E/DX2 analytically ! ! A57 A(3,21,12) 123.8034 calculate D2E/DX2 analytically ! ! A58 A(3,21,13) 108.7933 calculate D2E/DX2 analytically ! ! A59 A(3,21,14) 123.8034 calculate D2E/DX2 analytically ! ! A60 A(3,21,15) 159.2721 calculate D2E/DX2 analytically ! ! A61 A(4,21,11) 159.2721 calculate D2E/DX2 analytically ! ! A62 A(4,21,12) 159.2721 calculate D2E/DX2 analytically ! ! A63 A(4,21,13) 123.8034 calculate D2E/DX2 analytically ! ! A64 A(4,21,14) 108.7933 calculate D2E/DX2 analytically ! ! A65 A(4,21,15) 123.8034 calculate D2E/DX2 analytically ! ! A66 A(5,21,11) 123.8034 calculate D2E/DX2 analytically ! ! A67 A(5,21,12) 159.2721 calculate D2E/DX2 analytically ! ! A68 A(5,21,13) 159.2721 calculate D2E/DX2 analytically ! ! A69 A(5,21,14) 123.8034 calculate D2E/DX2 analytically ! ! A70 A(5,21,15) 108.7933 calculate D2E/DX2 analytically ! ! A71 A(11,21,13) 67.2393 calculate D2E/DX2 analytically ! ! A72 A(11,21,14) 67.2393 calculate D2E/DX2 analytically ! ! A73 A(12,21,14) 67.2393 calculate D2E/DX2 analytically ! ! A74 A(12,21,15) 67.2393 calculate D2E/DX2 analytically ! ! A75 A(13,21,15) 67.2393 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) -178.8863 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 178.8863 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) 178.8863 calculate D2E/DX2 analytically ! ! D7 D(10,1,5,4) -178.8863 calculate D2E/DX2 analytically ! ! D8 D(10,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,1,21,3) -158.2172 calculate D2E/DX2 analytically ! ! D10 D(10,1,21,4) 158.2172 calculate D2E/DX2 analytically ! ! D11 D(10,1,21,11) 0.0 calculate D2E/DX2 analytically ! ! D12 D(10,1,21,12) -41.7834 calculate D2E/DX2 analytically ! ! D13 D(10,1,21,13) -75.2016 calculate D2E/DX2 analytically ! ! D14 D(10,1,21,14) 75.2016 calculate D2E/DX2 analytically ! ! D15 D(10,1,21,15) 41.7834 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -178.8863 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) 178.8863 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(9,2,21,4) -158.2172 calculate D2E/DX2 analytically ! ! D21 D(9,2,21,5) 158.2172 calculate D2E/DX2 analytically ! ! D22 D(9,2,21,11) 41.7834 calculate D2E/DX2 analytically ! ! D23 D(9,2,21,12) 0.0 calculate D2E/DX2 analytically ! ! D24 D(9,2,21,13) -41.7834 calculate D2E/DX2 analytically ! ! D25 D(9,2,21,14) -75.2016 calculate D2E/DX2 analytically ! ! D26 D(9,2,21,15) 75.2016 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,7) -178.8863 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,5) 178.8863 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D31 D(8,3,21,1) 158.2172 calculate D2E/DX2 analytically ! ! D32 D(8,3,21,5) -158.2172 calculate D2E/DX2 analytically ! ! D33 D(8,3,21,11) 75.2016 calculate D2E/DX2 analytically ! ! D34 D(8,3,21,12) 41.7834 calculate D2E/DX2 analytically ! ! D35 D(8,3,21,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,3,21,14) -41.7834 calculate D2E/DX2 analytically ! ! D37 D(8,3,21,15) -75.2016 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -178.8863 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,1) 178.8863 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D42 D(7,4,21,1) -158.2172 calculate D2E/DX2 analytically ! ! D43 D(7,4,21,2) 158.2172 calculate D2E/DX2 analytically ! ! D44 D(7,4,21,11) -75.2016 calculate D2E/DX2 analytically ! ! D45 D(7,4,21,12) 75.2016 calculate D2E/DX2 analytically ! ! D46 D(7,4,21,13) 41.7834 calculate D2E/DX2 analytically ! ! D47 D(7,4,21,14) 0.0 calculate D2E/DX2 analytically ! ! D48 D(7,4,21,15) -41.7834 calculate D2E/DX2 analytically ! ! D49 D(6,5,21,2) -158.2172 calculate D2E/DX2 analytically ! ! D50 D(6,5,21,3) 158.2172 calculate D2E/DX2 analytically ! ! D51 D(6,5,21,11) -41.7834 calculate D2E/DX2 analytically ! ! D52 D(6,5,21,12) -75.2016 calculate D2E/DX2 analytically ! ! D53 D(6,5,21,13) 75.2016 calculate D2E/DX2 analytically ! ! D54 D(6,5,21,14) 41.7834 calculate D2E/DX2 analytically ! ! D55 D(6,5,21,15) 0.0 calculate D2E/DX2 analytically ! ! D56 D(15,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D57 D(15,11,12,19) 178.8863 calculate D2E/DX2 analytically ! ! D58 D(20,11,12,13) -178.8863 calculate D2E/DX2 analytically ! ! D59 D(20,11,12,19) 0.0 calculate D2E/DX2 analytically ! ! D60 D(12,11,15,14) 0.0 calculate D2E/DX2 analytically ! ! D61 D(12,11,15,16) -178.8863 calculate D2E/DX2 analytically ! ! D62 D(20,11,15,14) 178.8863 calculate D2E/DX2 analytically ! ! D63 D(20,11,15,16) 0.0 calculate D2E/DX2 analytically ! ! D64 D(20,11,21,1) 0.0 calculate D2E/DX2 analytically ! ! D65 D(20,11,21,2) 41.7834 calculate D2E/DX2 analytically ! ! D66 D(20,11,21,3) 75.2016 calculate D2E/DX2 analytically ! ! D67 D(20,11,21,4) -75.2016 calculate D2E/DX2 analytically ! ! D68 D(20,11,21,5) -41.7834 calculate D2E/DX2 analytically ! ! D69 D(20,11,21,13) 158.2172 calculate D2E/DX2 analytically ! ! D70 D(20,11,21,14) -158.2172 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D72 D(11,12,13,18) 178.8863 calculate D2E/DX2 analytically ! ! D73 D(19,12,13,14) -178.8863 calculate D2E/DX2 analytically ! ! D74 D(19,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D75 D(19,12,21,1) -41.7834 calculate D2E/DX2 analytically ! ! D76 D(19,12,21,2) 0.0 calculate D2E/DX2 analytically ! ! D77 D(19,12,21,3) 41.7834 calculate D2E/DX2 analytically ! ! D78 D(19,12,21,4) 75.2016 calculate D2E/DX2 analytically ! ! D79 D(19,12,21,5) -75.2016 calculate D2E/DX2 analytically ! ! D80 D(19,12,21,14) 158.2172 calculate D2E/DX2 analytically ! ! D81 D(19,12,21,15) -158.2172 calculate D2E/DX2 analytically ! ! D82 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,17) 178.8863 calculate D2E/DX2 analytically ! ! D84 D(18,13,14,15) -178.8863 calculate D2E/DX2 analytically ! ! D85 D(18,13,14,17) 0.0 calculate D2E/DX2 analytically ! ! D86 D(18,13,21,1) -75.2016 calculate D2E/DX2 analytically ! ! D87 D(18,13,21,2) -41.7834 calculate D2E/DX2 analytically ! ! D88 D(18,13,21,3) 0.0 calculate D2E/DX2 analytically ! ! D89 D(18,13,21,4) 41.7834 calculate D2E/DX2 analytically ! ! D90 D(18,13,21,5) 75.2016 calculate D2E/DX2 analytically ! ! D91 D(18,13,21,11) -158.2172 calculate D2E/DX2 analytically ! ! D92 D(18,13,21,15) 158.2172 calculate D2E/DX2 analytically ! ! D93 D(13,14,15,11) 0.0 calculate D2E/DX2 analytically ! ! D94 D(13,14,15,16) 178.8863 calculate D2E/DX2 analytically ! ! D95 D(17,14,15,11) -178.8863 calculate D2E/DX2 analytically ! ! D96 D(17,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D97 D(17,14,21,1) 75.2016 calculate D2E/DX2 analytically ! ! D98 D(17,14,21,2) -75.2016 calculate D2E/DX2 analytically ! ! D99 D(17,14,21,3) -41.7834 calculate D2E/DX2 analytically ! ! D100 D(17,14,21,4) 0.0 calculate D2E/DX2 analytically ! ! D101 D(17,14,21,5) 41.7834 calculate D2E/DX2 analytically ! ! D102 D(17,14,21,11) 158.2172 calculate D2E/DX2 analytically ! ! D103 D(17,14,21,12) -158.2172 calculate D2E/DX2 analytically ! ! D104 D(16,15,21,1) 41.7834 calculate D2E/DX2 analytically ! ! D105 D(16,15,21,2) 75.2016 calculate D2E/DX2 analytically ! ! D106 D(16,15,21,3) -75.2016 calculate D2E/DX2 analytically ! ! D107 D(16,15,21,4) -41.7834 calculate D2E/DX2 analytically ! ! D108 D(16,15,21,5) 0.0 calculate D2E/DX2 analytically ! ! D109 D(16,15,21,12) 158.2172 calculate D2E/DX2 analytically ! ! D110 D(16,15,21,13) -158.2172 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.003037 0.036980 0.002206 2 6 0 0.003037 0.036980 1.425653 3 6 0 1.356815 0.036980 1.865523 4 6 0 2.193496 0.036980 0.713930 5 6 0 1.356816 0.036980 -0.437663 6 1 0 1.690025 0.020021 -1.463176 7 1 0 3.271785 0.020021 0.713930 8 1 0 1.690025 0.020021 2.891036 9 1 0 -0.869317 0.020021 2.059455 10 1 0 -0.869316 0.020021 -0.631596 11 6 0 0.003037 -3.345214 0.002206 12 6 0 0.003037 -3.345214 1.425653 13 6 0 1.356815 -3.345214 1.865523 14 6 0 2.193496 -3.345214 0.713930 15 6 0 1.356816 -3.345214 -0.437663 16 1 0 1.690025 -3.328255 -1.463176 17 1 0 3.271785 -3.328255 0.713930 18 1 0 1.690025 -3.328255 2.891036 19 1 0 -0.869317 -3.328255 2.059455 20 1 0 -0.869316 -3.328255 -0.631596 21 26 0 0.982640 -1.654117 0.713930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423447 0.000000 3 C 2.303185 1.423447 0.000000 4 C 2.303185 2.303185 1.423447 0.000000 5 C 1.423447 2.303185 2.303185 1.423447 0.000000 6 H 2.234628 3.345377 3.345377 2.234628 1.078421 7 H 3.345377 3.345377 2.234628 1.078421 2.234628 8 H 3.345377 2.234628 1.078421 2.234628 3.345377 9 H 2.234628 1.078421 2.234628 3.345377 3.345377 10 H 1.078421 2.234628 3.345377 3.345377 2.234628 11 C 3.382194 3.669528 4.091931 4.091931 3.669528 12 C 3.669528 3.382194 3.669528 4.091931 4.091931 13 C 4.091931 3.669528 3.382194 3.669528 4.091931 14 C 4.091931 4.091931 3.669528 3.382194 3.669528 15 C 3.669528 4.091931 4.091931 3.669528 3.382194 16 H 4.039564 4.745110 4.745110 4.039564 3.533768 17 H 4.745110 4.745110 4.039564 3.533768 4.039564 18 H 4.745110 4.039564 3.533768 4.039564 4.745110 19 H 4.039564 3.533768 4.039564 4.745110 4.745110 20 H 3.533768 4.039564 4.745110 4.745110 4.039564 21 Fe 2.079899 2.079899 2.079899 2.079899 2.079899 6 7 8 9 10 6 H 0.000000 7 H 2.691051 0.000000 8 H 4.354211 2.691051 0.000000 9 H 4.354211 4.354211 2.691051 0.000000 10 H 2.691051 4.354211 4.354211 2.691051 0.000000 11 C 4.039564 4.745110 4.745110 4.039564 3.533768 12 C 4.745110 4.745110 4.039564 3.533768 4.039564 13 C 4.745110 4.039564 3.533768 4.039564 4.745110 14 C 4.039564 3.533768 4.039564 4.745110 4.745110 15 C 3.533768 4.039564 4.745110 4.745110 4.039564 16 H 3.348277 4.295662 5.492733 5.492733 4.295662 17 H 4.295662 3.348277 4.295662 5.492733 5.492733 18 H 5.492733 4.295662 3.348277 4.295662 5.492733 19 H 5.492733 5.492733 4.295662 3.348277 4.295662 20 H 4.295662 5.492733 5.492733 4.295662 3.348277 21 Fe 2.836004 2.836004 2.836004 2.836004 2.836004 11 12 13 14 15 11 C 0.000000 12 C 1.423447 0.000000 13 C 2.303185 1.423447 0.000000 14 C 2.303185 2.303185 1.423447 0.000000 15 C 1.423447 2.303185 2.303185 1.423447 0.000000 16 H 2.234628 3.345377 3.345377 2.234628 1.078421 17 H 3.345377 3.345377 2.234628 1.078421 2.234628 18 H 3.345377 2.234628 1.078421 2.234628 3.345377 19 H 2.234628 1.078421 2.234628 3.345377 3.345377 20 H 1.078421 2.234628 3.345377 3.345377 2.234628 21 Fe 2.079899 2.079899 2.079899 2.079899 2.079899 16 17 18 19 20 16 H 0.000000 17 H 2.691051 0.000000 18 H 4.354211 2.691051 0.000000 19 H 4.354211 4.354211 2.691051 0.000000 20 H 2.691051 4.354211 4.354211 2.691051 0.000000 21 Fe 2.836004 2.836004 2.836004 2.836004 2.836004 21 21 Fe 0.000000 Stoichiometry C10H10Fe Framework group D5H[O(Fe),5SGV(C2H2)] Deg. of freedom 4 Full point group D5H NOp 20 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 -1.151593 0.374175 1.691097 2 6 0 -0.711723 -0.979603 1.691097 3 6 0 0.711723 -0.979603 1.691097 4 6 0 1.151593 0.374175 1.691097 5 6 0 0.000000 1.210856 1.691097 6 1 0 -0.000000 2.289144 1.674138 7 1 0 2.177106 0.707385 1.674138 8 1 0 1.345525 -1.851957 1.674138 9 1 0 -1.345525 -1.851957 1.674138 10 1 0 -2.177106 0.707385 1.674138 11 6 0 -1.151593 0.374175 -1.691097 12 6 0 -0.711723 -0.979603 -1.691097 13 6 0 0.711723 -0.979603 -1.691097 14 6 0 1.151593 0.374175 -1.691097 15 6 0 0.000000 1.210856 -1.691097 16 1 0 0.000000 2.289144 -1.674138 17 1 0 2.177106 0.707385 -1.674138 18 1 0 1.345525 -1.851957 -1.674138 19 1 0 -1.345525 -1.851957 -1.674138 20 1 0 -2.177106 0.707385 -1.674138 21 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2092822 1.0403026 1.0403026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A1 symmetry. There are 85 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 113 symmetry adapted cartesian basis functions of B2 symmetry. There are 119 symmetry adapted basis functions of A1 symmetry. There are 81 symmetry adapted basis functions of A2 symmetry. There are 90 symmetry adapted basis functions of B1 symmetry. There are 105 symmetry adapted basis functions of B2 symmetry. 395 basis functions, 604 primitive gaussians, 425 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 909.6908940061 Hartrees. NAtoms= 21 NActive= 21 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 395 RedAO= T EigKep= 3.83D-06 NBF= 119 81 90 105 NBsUse= 395 1.00D-06 EigRej= -1.00D+00 NBFU= 119 81 90 105 Initial guess from the checkpoint file: "/scratch/webmo-13362/528293/Gau-27576.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') Virtual (E1") (E1") (A1') (E1') (E1') (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E1") (E1") (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2") (A2') (E1') (E1') (E1") (E1") (E2") (E2") (A1') (E1') (E1') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (E2") (E2") (E1") (E1") (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A2') (A1") (E2') (E2') (A2") (A1') (A2") (A1') (E1") (E1") (E2') (E2') (E2') (E2') (E1') (E1') (A2") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (E2") (E2") (E2") (E2") (A2') (E2') (E2') (A1") (E1") (E1") (A2") (E1') (E1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (A1") (E2") (E2") (E2') (E2') (A2') (E1") (E1") (A1") (E1') (E1') (E2") (E2") (A2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (A2") (E1') (E1') (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E1') (E1') (E2") (E2") (E2') (E2') (A1') (A2") (A2') (A1") (E1') (E1') (E1") (E1") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A2") (A1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E1') (E1') (A2') (E1") (E1") (E2") (E2") (A1") (A2") (E1") (E1") (E2") (E2") (E2') (E2') (A1') (E1') (E1') (E1") (E1") (E2") (E2") (E2') (E2') (A2') (A1") (E1") (E1") (A2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') 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(RB3LYP) = -1650.91227420 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 395 NBasis= 395 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 395 NOA= 48 NOB= 48 NVA= 347 NVB= 347 **** Warning!!: The largest alpha MO coefficient is 0.11594915D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.39D-13 8.33D-09 XBig12= 1.90D+02 7.32D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.39D-13 8.33D-09 XBig12= 5.54D+01 1.42D+00. 12 vectors produced by pass 2 Test12= 1.39D-13 8.33D-09 XBig12= 6.91D+00 4.74D-01. 12 vectors produced by pass 3 Test12= 1.39D-13 8.33D-09 XBig12= 1.93D-01 1.00D-01. 12 vectors produced by pass 4 Test12= 1.39D-13 8.33D-09 XBig12= 4.70D-03 1.41D-02. 12 vectors produced by pass 5 Test12= 1.39D-13 8.33D-09 XBig12= 3.86D-05 1.37D-03. 12 vectors produced by pass 6 Test12= 1.39D-13 8.33D-09 XBig12= 5.27D-07 1.72D-04. 12 vectors produced by pass 7 Test12= 1.39D-13 8.33D-09 XBig12= 2.41D-08 3.71D-05. 11 vectors produced by pass 8 Test12= 1.39D-13 8.33D-09 XBig12= 6.81D-10 3.86D-06. 9 vectors produced by pass 9 Test12= 1.39D-13 8.33D-09 XBig12= 1.25D-11 6.53D-07. 4 vectors produced by pass 10 Test12= 1.39D-13 8.33D-09 XBig12= 1.70D-13 5.76D-08. 2 vectors produced by pass 11 Test12= 1.39D-13 8.33D-09 XBig12= 4.51D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 122 with 12 vectors. Isotropic polarizability for W= 0.000000 123.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E1') (E1') (A1') (A2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (A1') (A2") (E1') (E1') (A1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') Virtual (E1") (E1") (A1') (E1') (E1') (A2") (E2') (E2') (A1') (E2") (E2") (E1") (E1") (E2') (E2') (A1') (A2") (E2") (E2") (E1') (E1') (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E1") (E1") (A2") (E2') (E2') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (A1') (A2") (A2') (E1') (E1') (E1") (E1") (E2") (E2") (A1') (E1') (E1') (A1") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (E2") (E2") (E1") (E1") (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A2') (A1") (E2') (E2') (A2") (A1') (A2") (A1') (E1") (E1") (E2') (E2') (E2') (E2') (E1') (E1') (A2") (E1") (E1") (E2") (E2") (E1') (E1') (A1') (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (E2") (E2") (E2") (E2") (A2') (E2') (E2') (A1") (E1") (E1") (A2") (E1') (E1') (A2") (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (A1') (A2") (A1') (E1") (E1") (E2") (E2") (E1') (E1') (E2') (E2') (E1") (E1") (E2') (E2') (A1') (A2") (E1') (E1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (A2") (A2') (E2") (E2") (A1') (E1") (E1") (E1') (E1') (E2') (E2') (A1") (E2") (E2") (E2') (E2') (A2') (E1") (E1") (A1") (E1') (E1') (E2") (E2") (A2") (E1") (E1") (A1') (E2') (E2') (E1') (E1') (E2') (E2') (E1") (E1") (E2") (E2") (A2") (E1') (E1') (A1') (E1") (E1") (E2") (E2") (E2') (E2') (E1') (E1') (E2") (E2") (E2') (E2') (A1') (A2") (A2') (A1") (E1') (E1') (E1") (E1") (A2") (E1") (E1") (E1') (E1') (E2') (E2') (A1') (A2") (A1') (E2") (E2") (E1') (E1') (E1") (E1") (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (E2") (E2") (A2") (E2') (E2') (E2') (E2') (E1') (E1') (E2") (E2") (E1") (E1") (A1') (A2") (E2') (E2') (E2") (E2") (E1') (E1') (A1') (E2') (E2') (E1') (E1') (A2') (E1") (E1") (E2") (E2") (A1") (A2") (E1") (E1") (E2") (E2") (E2') (E2') (A1') (E1') (E1') (E1") (E1") (E2") (E2") (E2') (E2') (A2') (A1") (E1") (E1") (A2") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2') (E2') (E2") (E2") (E1') (E1') (E1") (E1") (A2') (A1") (E2') (E2') (A2") (E2') (E2') (A1') (E1') (E1') (E2") (E2") (E1") (E1") (E1') (E1') (A2") (A2") (A1') (E2") (E2") (E2') (E2') (E1") (E1") (E1') (E1') (A1') (E1') (E1') (A2") (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -256.01246 -29.95673 -25.84429 -25.82461 -25.82461 Alpha occ. eigenvalues -- -10.17666 -10.17666 -10.17638 -10.17638 -10.17638 Alpha occ. eigenvalues -- -10.17638 -10.17583 -10.17583 -10.17582 -10.17582 Alpha occ. eigenvalues -- -3.39503 -2.19933 -2.15458 -2.15458 -0.89249 Alpha occ. eigenvalues -- -0.87776 -0.71332 -0.71332 -0.71253 -0.71253 Alpha occ. eigenvalues -- -0.54868 -0.54868 -0.54136 -0.54136 -0.53852 Alpha occ. eigenvalues -- -0.52663 -0.41362 -0.41050 -0.41050 -0.40290 Alpha occ. eigenvalues -- -0.40290 -0.38344 -0.38344 -0.37928 -0.37928 Alpha occ. eigenvalues -- -0.36443 -0.27061 -0.27061 -0.25149 -0.25149 Alpha occ. eigenvalues -- -0.23153 -0.20066 -0.20066 Alpha virt. eigenvalues -- -0.01377 -0.01377 -0.01111 0.01767 0.01767 Alpha virt. eigenvalues -- 0.02148 0.03358 0.03358 0.04267 0.04731 Alpha virt. eigenvalues -- 0.04731 0.04885 0.04885 0.05191 0.05191 Alpha virt. eigenvalues -- 0.07181 0.07407 0.08060 0.08060 0.08448 Alpha virt. eigenvalues -- 0.08448 0.09204 0.09204 0.12592 0.12592 Alpha virt. eigenvalues -- 0.13119 0.13119 0.13155 0.13745 0.13745 Alpha virt. eigenvalues -- 0.16481 0.16623 0.16623 0.16947 0.16947 Alpha virt. eigenvalues -- 0.17264 0.17264 0.17780 0.17780 0.18464 Alpha virt. eigenvalues -- 0.18464 0.19452 0.20647 0.20668 0.21711 Alpha virt. eigenvalues -- 0.21711 0.21799 0.21799 0.22206 0.22206 Alpha virt. eigenvalues -- 0.23988 0.24200 0.24200 0.24387 0.25754 Alpha virt. eigenvalues -- 0.25754 0.26770 0.26770 0.27971 0.27971 Alpha virt. eigenvalues -- 0.29237 0.29996 0.29996 0.33926 0.33926 Alpha virt. eigenvalues -- 0.34089 0.35531 0.35531 0.38965 0.38965 Alpha virt. eigenvalues -- 0.41465 0.41465 0.43057 0.44072 0.45578 Alpha virt. eigenvalues -- 0.45578 0.45687 0.45729 0.46904 0.50263 Alpha virt. eigenvalues -- 0.53851 0.53851 0.54865 0.54865 0.58520 Alpha virt. eigenvalues -- 0.58520 0.59598 0.59598 0.60673 0.62054 Alpha virt. eigenvalues -- 0.62054 0.62182 0.62182 0.62830 0.62830 Alpha virt. eigenvalues -- 0.62961 0.64075 0.64075 0.65956 0.65956 Alpha virt. eigenvalues -- 0.67797 0.67797 0.68812 0.68812 0.69762 Alpha virt. eigenvalues -- 0.70015 0.70015 0.70692 0.70692 0.71226 Alpha virt. eigenvalues -- 0.72562 0.72562 0.73445 0.74487 0.74487 Alpha virt. eigenvalues -- 0.76663 0.76733 0.76733 0.82135 0.85683 Alpha virt. eigenvalues -- 0.85683 0.86159 0.86159 0.89231 0.89231 Alpha virt. eigenvalues -- 0.94771 0.94771 0.95865 0.96579 0.98951 Alpha virt. eigenvalues -- 1.00607 1.00607 1.07744 1.07744 1.09189 Alpha virt. eigenvalues -- 1.09189 1.09400 1.09400 1.18652 1.18652 Alpha virt. eigenvalues -- 1.21190 1.21190 1.23998 1.24672 1.27491 Alpha virt. eigenvalues -- 1.27491 1.28654 1.28654 1.28732 1.28732 Alpha virt. eigenvalues -- 1.30331 1.30331 1.31297 1.31297 1.38069 Alpha virt. eigenvalues -- 1.39241 1.39490 1.39490 1.39822 1.40848 Alpha virt. eigenvalues -- 1.40848 1.41764 1.41764 1.42002 1.42002 Alpha virt. eigenvalues -- 1.44288 1.45511 1.45511 1.47351 1.47351 Alpha virt. eigenvalues -- 1.47740 1.51363 1.51363 1.51806 1.56724 Alpha virt. eigenvalues -- 1.56724 1.57828 1.57828 1.59246 1.63573 Alpha virt. eigenvalues -- 1.63573 1.67497 1.76767 1.76767 1.79875 Alpha virt. eigenvalues -- 1.79875 1.84471 1.84471 1.87184 1.87184 Alpha virt. eigenvalues -- 2.00204 2.00204 2.07494 2.07552 2.07552 Alpha virt. eigenvalues -- 2.08423 2.09620 2.09620 2.10986 2.10986 Alpha virt. eigenvalues -- 2.14412 2.14412 2.18716 2.18716 2.19049 Alpha virt. eigenvalues -- 2.19049 2.26478 2.26478 2.30762 2.35981 Alpha virt. eigenvalues -- 2.48043 2.49816 2.50307 2.50307 2.50608 Alpha virt. eigenvalues -- 2.50608 2.52555 2.62279 2.62279 2.67679 Alpha virt. eigenvalues -- 2.67679 2.71397 2.71397 2.74212 2.76580 Alpha virt. eigenvalues -- 2.83060 2.83334 2.83334 2.86015 2.86015 Alpha virt. eigenvalues -- 2.97647 2.97647 2.98035 2.98035 3.01438 Alpha virt. eigenvalues -- 3.01438 3.05748 3.05748 3.06941 3.06941 Alpha virt. eigenvalues -- 3.11112 3.11112 3.15527 3.16461 3.16461 Alpha virt. eigenvalues -- 3.20770 3.20770 3.23926 3.23926 3.27038 Alpha virt. eigenvalues -- 3.27038 3.30669 3.30669 3.35905 3.41219 Alpha virt. eigenvalues -- 3.41971 3.41971 3.47952 3.47952 3.54443 Alpha virt. eigenvalues -- 3.54443 3.55689 3.55700 3.55700 3.56542 Alpha virt. eigenvalues -- 3.56542 3.62013 3.62163 3.62163 3.62241 Alpha virt. eigenvalues -- 3.62241 3.65113 3.65271 3.65309 3.65309 Alpha virt. eigenvalues -- 3.65821 3.65821 3.66916 3.66916 3.68467 Alpha virt. eigenvalues -- 3.70826 3.70826 3.74520 3.74520 3.76114 Alpha virt. eigenvalues -- 3.76114 3.76869 3.76869 3.77126 3.78137 Alpha virt. eigenvalues -- 3.89280 3.89280 3.89839 3.91657 3.91657 Alpha virt. eigenvalues -- 3.92422 3.96655 3.96655 4.01556 4.01556 Alpha virt. eigenvalues -- 4.11705 4.14024 4.14024 4.17523 4.17523 Alpha virt. eigenvalues -- 4.35425 4.55409 4.55409 4.59334 4.59334 Alpha virt. eigenvalues -- 4.77224 4.77224 4.79133 4.79133 5.10757 Alpha virt. eigenvalues -- 5.10965 6.02676 6.02676 6.10433 6.12386 Alpha virt. eigenvalues -- 6.12386 6.31426 6.37058 6.37058 6.37651 Alpha virt. eigenvalues -- 6.37651 6.50406 6.50406 8.52529 8.52529 Alpha virt. eigenvalues -- 9.03406 23.89934 23.90972 23.99141 23.99141 Alpha virt. eigenvalues -- 24.03058 24.03058 24.22535 24.22535 24.23475 Alpha virt. eigenvalues -- 24.23475 26.88689 34.28696 34.28696 34.73805 Alpha virt. eigenvalues -- 147.74653 777.58491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.818622 0.637643 -0.129597 -0.129597 0.637643 -0.067027 2 C 0.637643 5.818622 0.637643 -0.129597 -0.129597 0.010669 3 C -0.129597 0.637643 5.818622 0.637643 -0.129597 0.010669 4 C -0.129597 -0.129597 0.637643 5.818622 0.637643 -0.067027 5 C 0.637643 -0.129597 -0.129597 0.637643 5.818622 0.449858 6 H -0.067027 0.010669 0.010669 -0.067027 0.449858 0.556930 7 H 0.010669 0.010669 -0.067027 0.449858 -0.067027 -0.001159 8 H 0.010669 -0.067027 0.449858 -0.067027 0.010669 -0.000065 9 H -0.067027 0.449858 -0.067027 0.010669 0.010669 -0.000065 10 H 0.449858 -0.067027 0.010669 0.010669 -0.067027 -0.001159 11 C -0.011325 0.025984 -0.188508 -0.188508 0.025984 0.004401 12 C 0.025984 -0.011325 0.025984 -0.188508 -0.188508 -0.000812 13 C -0.188508 0.025984 -0.011325 0.025984 -0.188508 -0.000812 14 C -0.188508 -0.188508 0.025984 -0.011325 0.025984 0.004401 15 C 0.025984 -0.188508 -0.188508 0.025984 -0.011325 -0.013610 16 H 0.004401 -0.000812 -0.000812 0.004401 -0.013610 0.000874 17 H -0.000812 -0.000812 0.004401 -0.013610 0.004401 0.000042 18 H -0.000812 0.004401 -0.013610 0.004401 -0.000812 0.000010 19 H 0.004401 -0.013610 0.004401 -0.000812 -0.000812 0.000010 20 H -0.013610 0.004401 -0.000812 -0.000812 0.004401 0.000042 21 Fe -0.589100 -0.589100 -0.589100 -0.589100 -0.589100 0.023458 7 8 9 10 11 12 1 C 0.010669 0.010669 -0.067027 0.449858 -0.011325 0.025984 2 C 0.010669 -0.067027 0.449858 -0.067027 0.025984 -0.011325 3 C -0.067027 0.449858 -0.067027 0.010669 -0.188508 0.025984 4 C 0.449858 -0.067027 0.010669 0.010669 -0.188508 -0.188508 5 C -0.067027 0.010669 0.010669 -0.067027 0.025984 -0.188508 6 H -0.001159 -0.000065 -0.000065 -0.001159 0.004401 -0.000812 7 H 0.556930 -0.001159 -0.000065 -0.000065 -0.000812 -0.000812 8 H -0.001159 0.556930 -0.001159 -0.000065 -0.000812 0.004401 9 H -0.000065 -0.001159 0.556930 -0.001159 0.004401 -0.013610 10 H -0.000065 -0.000065 -0.001159 0.556930 -0.013610 0.004401 11 C -0.000812 -0.000812 0.004401 -0.013610 5.818622 0.637643 12 C -0.000812 0.004401 -0.013610 0.004401 0.637643 5.818622 13 C 0.004401 -0.013610 0.004401 -0.000812 -0.129597 0.637643 14 C -0.013610 0.004401 -0.000812 -0.000812 -0.129597 -0.129597 15 C 0.004401 -0.000812 -0.000812 0.004401 0.637643 -0.129597 16 H 0.000042 0.000010 0.000010 0.000042 -0.067027 0.010669 17 H 0.000874 0.000042 0.000010 0.000010 0.010669 0.010669 18 H 0.000042 0.000874 0.000042 0.000010 0.010669 -0.067027 19 H 0.000010 0.000042 0.000874 0.000042 -0.067027 0.449858 20 H 0.000010 0.000010 0.000042 0.000874 0.449858 -0.067027 21 Fe 0.023458 0.023458 0.023458 0.023458 -0.589100 -0.589100 13 14 15 16 17 18 1 C -0.188508 -0.188508 0.025984 0.004401 -0.000812 -0.000812 2 C 0.025984 -0.188508 -0.188508 -0.000812 -0.000812 0.004401 3 C -0.011325 0.025984 -0.188508 -0.000812 0.004401 -0.013610 4 C 0.025984 -0.011325 0.025984 0.004401 -0.013610 0.004401 5 C -0.188508 0.025984 -0.011325 -0.013610 0.004401 -0.000812 6 H -0.000812 0.004401 -0.013610 0.000874 0.000042 0.000010 7 H 0.004401 -0.013610 0.004401 0.000042 0.000874 0.000042 8 H -0.013610 0.004401 -0.000812 0.000010 0.000042 0.000874 9 H 0.004401 -0.000812 -0.000812 0.000010 0.000010 0.000042 10 H -0.000812 -0.000812 0.004401 0.000042 0.000010 0.000010 11 C -0.129597 -0.129597 0.637643 -0.067027 0.010669 0.010669 12 C 0.637643 -0.129597 -0.129597 0.010669 0.010669 -0.067027 13 C 5.818622 0.637643 -0.129597 0.010669 -0.067027 0.449858 14 C 0.637643 5.818622 0.637643 -0.067027 0.449858 -0.067027 15 C -0.129597 0.637643 5.818622 0.449858 -0.067027 0.010669 16 H 0.010669 -0.067027 0.449858 0.556930 -0.001159 -0.000065 17 H -0.067027 0.449858 -0.067027 -0.001159 0.556930 -0.001159 18 H 0.449858 -0.067027 0.010669 -0.000065 -0.001159 0.556930 19 H -0.067027 0.010669 0.010669 -0.000065 -0.000065 -0.001159 20 H 0.010669 0.010669 -0.067027 -0.001159 -0.000065 -0.000065 21 Fe -0.589100 -0.589100 -0.589100 0.023458 0.023458 0.023458 19 20 21 1 C 0.004401 -0.013610 -0.589100 2 C -0.013610 0.004401 -0.589100 3 C 0.004401 -0.000812 -0.589100 4 C -0.000812 -0.000812 -0.589100 5 C -0.000812 0.004401 -0.589100 6 H 0.000010 0.000042 0.023458 7 H 0.000010 0.000010 0.023458 8 H 0.000042 0.000010 0.023458 9 H 0.000874 0.000042 0.023458 10 H 0.000042 0.000874 0.023458 11 C -0.067027 0.449858 -0.589100 12 C 0.449858 -0.067027 -0.589100 13 C -0.067027 0.010669 -0.589100 14 C 0.010669 0.010669 -0.589100 15 C 0.010669 -0.067027 -0.589100 16 H -0.000065 -0.001159 0.023458 17 H -0.000065 -0.000065 0.023458 18 H -0.001159 -0.000065 0.023458 19 H 0.556930 -0.001159 0.023458 20 H -0.001159 0.556930 0.023458 21 Fe 0.023458 0.023458 30.160586 Mulliken charges: 1 1 C -0.239954 2 C -0.239954 3 C -0.239954 4 C -0.239954 5 C -0.239954 6 H 0.090371 7 H 0.090371 8 H 0.090371 9 H 0.090371 10 H 0.090371 11 C -0.239954 12 C -0.239954 13 C -0.239954 14 C -0.239954 15 C -0.239954 16 H 0.090371 17 H 0.090371 18 H 0.090371 19 H 0.090371 20 H 0.090371 21 Fe 1.495828 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149583 2 C -0.149583 3 C -0.149583 4 C -0.149583 5 C -0.149583 11 C -0.149583 12 C -0.149583 13 C -0.149583 14 C -0.149583 15 C -0.149583 21 Fe 1.495828 APT charges: 1 1 C 0.030507 2 C 0.030513 3 C 0.030513 4 C 0.030507 5 C 0.030512 6 H 0.036910 7 H 0.036913 8 H 0.036913 9 H 0.036913 10 H 0.036913 11 C 0.030507 12 C 0.030513 13 C 0.030513 14 C 0.030507 15 C 0.030512 16 H 0.036910 17 H 0.036913 18 H 0.036913 19 H 0.036913 20 H 0.036913 21 Fe -0.674286 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067421 2 C 0.067426 3 C 0.067426 4 C 0.067421 5 C 0.067422 11 C 0.067421 12 C 0.067426 13 C 0.067426 14 C 0.067421 15 C 0.067422 21 Fe -0.674286 Electronic spatial extent (au): = 1375.9774 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= -68.0653 YY= -68.0653 ZZ= -81.5739 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5029 YY= 4.5029 ZZ= -9.0057 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.5630 YYYY= -388.5630 ZZZZ= -1238.5179 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -129.5210 XXZZ= -249.9948 YYZZ= -249.9948 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 9.096908940061D+02 E-N=-5.726538927843D+03 KE= 1.648030824125D+03 Symmetry A1 KE= 1.077740973767D+03 Symmetry A2 KE= 8.045253910735D+01 Symmetry B1 KE= 2.295326407023D+02 Symmetry B2 KE= 2.603046705483D+02 Exact polarizability: 112.731 -0.000 112.732 -0.000 0.000 146.258 Approx polarizability: 193.884 -0.000 193.884 0.000 -0.000 241.319 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.0209 -5.6802 -5.3522 -0.0021 0.0479 0.3077 Low frequencies --- 29.8516 160.4917 160.4962 Diagonal vibrational polarizability: 4.3510867 4.3511944 5.5744756 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 A1" E1' E1' Frequencies -- 29.8515 160.4917 160.4962 Red. masses -- 3.4061 4.3199 4.3198 Frc consts -- 0.0018 0.0656 0.0656 IR Inten -- 0.0000 0.6780 0.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.00 -0.06 0.00 -0.18 0.00 -0.06 0.06 2 6 -0.12 0.09 0.00 -0.06 -0.00 -0.11 -0.00 -0.06 -0.16 3 6 -0.12 -0.09 0.00 -0.06 0.00 0.11 0.00 -0.06 -0.16 4 6 0.05 -0.14 0.00 -0.06 -0.00 0.18 -0.00 -0.06 0.06 5 6 0.15 -0.00 0.00 -0.05 -0.00 -0.00 -0.00 -0.06 0.19 6 1 0.28 -0.00 0.00 -0.05 -0.00 -0.00 -0.00 -0.05 0.38 7 1 0.09 -0.27 0.00 -0.05 -0.00 0.37 -0.00 -0.05 0.12 8 1 -0.23 -0.16 0.00 -0.05 0.00 0.23 0.00 -0.05 -0.31 9 1 -0.23 0.16 -0.00 -0.05 -0.00 -0.23 -0.00 -0.05 -0.31 10 1 0.09 0.27 -0.00 -0.05 0.00 -0.37 0.00 -0.05 0.12 11 6 -0.05 -0.14 -0.00 -0.06 0.00 0.18 0.00 -0.06 -0.06 12 6 0.12 -0.09 -0.00 -0.06 -0.00 0.11 -0.00 -0.06 0.16 13 6 0.12 0.09 -0.00 -0.06 0.00 -0.11 0.00 -0.06 0.16 14 6 -0.05 0.14 -0.00 -0.06 -0.00 -0.18 -0.00 -0.06 -0.06 15 6 -0.15 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.06 -0.19 16 1 -0.28 -0.00 -0.00 -0.05 0.00 -0.00 0.00 -0.05 -0.38 17 1 -0.09 0.27 0.00 -0.05 -0.00 -0.37 -0.00 -0.05 -0.12 18 1 0.23 0.16 0.00 -0.05 0.00 -0.23 0.00 -0.05 0.31 19 1 0.23 -0.16 -0.00 -0.05 -0.00 0.23 -0.00 -0.05 0.31 20 1 -0.09 -0.27 -0.00 -0.05 0.00 0.37 0.00 -0.05 -0.12 21 26 0.00 -0.00 0.00 0.13 -0.00 -0.00 0.00 0.13 0.00 4 5 6 A1' E1" E1" Frequencies -- 287.4422 357.5397 357.5414 Red. masses -- 5.3737 4.3448 4.3449 Frc consts -- 0.2616 0.3272 0.3272 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.20 -0.08 -0.01 0.20 0.01 0.10 0.07 2 6 0.01 0.01 0.20 -0.09 0.01 0.13 -0.01 0.08 -0.17 3 6 -0.01 0.01 0.20 -0.09 -0.01 -0.13 0.01 0.08 -0.17 4 6 -0.01 -0.00 0.20 -0.08 0.01 -0.20 -0.01 0.10 0.07 5 6 -0.00 -0.01 0.20 -0.10 0.00 0.00 -0.00 0.08 0.21 6 1 -0.00 -0.01 0.25 -0.13 0.00 0.00 -0.00 0.08 0.34 7 1 -0.01 -0.00 0.25 -0.09 0.01 -0.33 -0.01 0.12 0.11 8 1 -0.00 0.01 0.25 -0.11 -0.02 -0.20 0.02 0.10 -0.28 9 1 0.00 0.01 0.25 -0.11 0.02 0.20 -0.02 0.10 -0.28 10 1 0.01 -0.00 0.25 -0.09 -0.01 0.33 0.01 0.12 0.11 11 6 0.01 -0.00 -0.20 0.08 0.01 0.20 -0.01 -0.10 0.07 12 6 0.01 0.01 -0.20 0.09 -0.01 0.13 0.01 -0.08 -0.17 13 6 -0.01 0.01 -0.20 0.09 0.01 -0.13 -0.01 -0.08 -0.17 14 6 -0.01 -0.00 -0.20 0.08 -0.01 -0.20 0.01 -0.10 0.07 15 6 0.00 -0.01 -0.20 0.10 0.00 -0.00 -0.00 -0.08 0.21 16 1 0.00 -0.01 -0.25 0.13 0.00 -0.00 -0.00 -0.08 0.34 17 1 -0.01 -0.00 -0.25 0.09 -0.01 -0.33 0.01 -0.12 0.11 18 1 -0.00 0.01 -0.25 0.11 0.02 -0.20 -0.02 -0.10 -0.28 19 1 0.00 0.01 -0.25 0.11 -0.02 0.20 0.02 -0.10 -0.28 20 1 0.01 -0.00 -0.25 0.09 0.01 0.33 -0.01 -0.12 0.11 21 26 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 8 9 A2" E1' E1' Frequencies -- 451.7694 472.3154 472.3158 Red. masses -- 8.1435 10.8149 10.8149 Frc consts -- 0.9793 1.4215 1.4215 IR Inten -- 10.4721 23.8279 23.8274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.12 -0.11 -0.01 0.22 -0.01 -0.15 -0.07 2 6 -0.01 -0.02 -0.12 -0.13 0.02 0.14 0.02 -0.12 0.19 3 6 0.01 -0.02 -0.12 -0.13 -0.02 -0.14 -0.02 -0.12 0.19 4 6 0.02 0.01 -0.12 -0.11 0.01 -0.22 0.01 -0.15 -0.07 5 6 0.00 0.02 -0.12 -0.15 -0.00 -0.00 0.00 -0.10 -0.23 6 1 0.00 0.02 -0.27 -0.22 -0.00 -0.00 0.00 -0.11 -0.19 7 1 0.02 0.01 -0.27 -0.12 0.03 -0.18 0.03 -0.21 -0.06 8 1 0.01 -0.02 -0.27 -0.18 -0.05 -0.11 -0.05 -0.14 0.15 9 1 -0.01 -0.02 -0.27 -0.18 0.05 0.11 0.05 -0.14 0.15 10 1 -0.02 0.01 -0.27 -0.12 -0.03 0.18 -0.03 -0.21 -0.06 11 6 0.02 -0.01 -0.12 -0.11 -0.01 -0.22 -0.01 -0.15 0.07 12 6 0.01 0.02 -0.12 -0.13 0.02 -0.14 0.02 -0.12 -0.19 13 6 -0.01 0.02 -0.12 -0.13 -0.02 0.14 -0.02 -0.12 -0.19 14 6 -0.02 -0.01 -0.12 -0.11 0.01 0.22 0.01 -0.15 0.07 15 6 0.00 -0.02 -0.12 -0.15 -0.00 0.00 0.00 -0.10 0.23 16 1 0.00 -0.02 -0.27 -0.22 -0.00 0.00 0.00 -0.11 0.19 17 1 -0.02 -0.01 -0.27 -0.12 0.03 0.18 0.03 -0.21 0.06 18 1 -0.01 0.02 -0.27 -0.18 -0.05 0.11 -0.05 -0.14 -0.15 19 1 0.01 0.02 -0.27 -0.18 0.05 -0.11 0.05 -0.14 -0.15 20 1 0.02 -0.01 -0.27 -0.12 -0.03 -0.18 -0.03 -0.21 0.06 21 26 -0.00 0.00 0.31 0.30 0.00 0.00 -0.00 0.30 -0.00 10 11 12 E2" E2" E2' Frequencies -- 603.2053 603.2068 607.2196 Red. masses -- 4.1557 4.1556 4.3259 Frc consts -- 0.8909 0.8909 0.9398 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.14 -0.00 0.01 -0.19 -0.01 -0.01 -0.14 2 6 -0.00 -0.01 -0.23 0.01 -0.01 0.07 0.00 0.01 0.23 3 6 -0.00 0.01 0.23 -0.01 -0.01 0.07 0.00 -0.01 -0.23 4 6 0.01 -0.01 -0.14 0.00 0.01 -0.19 -0.01 0.01 0.14 5 6 -0.01 -0.00 0.00 -0.00 -0.01 0.24 0.01 -0.00 0.00 6 1 -0.04 -0.00 0.00 -0.00 -0.00 0.38 0.04 0.00 0.00 7 1 0.01 -0.03 -0.22 -0.00 0.02 -0.30 -0.01 0.03 0.22 8 1 0.01 0.01 0.36 -0.03 -0.02 0.12 -0.01 -0.01 -0.35 9 1 0.01 -0.01 -0.36 0.03 -0.02 0.12 -0.01 0.01 0.35 10 1 0.01 0.03 0.22 0.00 0.02 -0.30 -0.01 -0.03 -0.22 11 6 -0.01 -0.01 0.14 0.00 -0.01 -0.19 -0.01 -0.01 0.14 12 6 0.00 0.01 -0.23 -0.01 0.01 0.07 0.00 0.01 -0.23 13 6 0.00 -0.01 0.23 0.01 0.01 0.07 0.00 -0.01 0.23 14 6 -0.01 0.01 -0.14 -0.00 -0.01 -0.19 -0.01 0.01 -0.14 15 6 0.01 -0.00 -0.00 -0.00 0.01 0.24 0.01 0.00 0.00 16 1 0.04 -0.00 -0.00 -0.00 0.00 0.38 0.04 -0.00 0.00 17 1 -0.01 0.03 -0.22 0.00 -0.02 -0.30 -0.01 0.03 -0.22 18 1 -0.01 -0.01 0.36 0.03 0.02 0.12 -0.01 -0.01 0.35 19 1 -0.01 0.01 -0.36 -0.03 0.02 0.12 -0.01 0.01 -0.35 20 1 -0.01 -0.03 0.22 -0.00 -0.02 -0.30 -0.01 -0.03 0.22 21 26 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 E2' E1" E1" Frequencies -- 607.2211 815.6850 815.6855 Red. masses -- 4.3259 1.2194 1.2194 Frc consts -- 0.9398 0.4780 0.4780 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.20 0.01 -0.00 0.06 -0.00 -0.00 -0.02 2 6 0.01 -0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.05 3 6 -0.01 -0.00 0.08 0.00 -0.00 -0.04 -0.00 0.00 0.05 4 6 0.01 0.01 -0.20 0.01 0.00 -0.06 0.00 -0.00 -0.02 5 6 0.00 -0.01 0.25 -0.00 -0.00 0.00 -0.00 0.01 -0.06 6 1 0.00 -0.01 0.37 -0.01 -0.00 -0.00 0.00 0.01 0.44 7 1 -0.00 0.02 -0.30 0.01 0.01 0.42 0.01 -0.01 0.14 8 1 -0.03 -0.02 0.11 0.00 -0.01 0.26 -0.01 0.01 -0.36 9 1 0.03 -0.02 0.11 0.00 0.01 -0.26 0.01 0.01 -0.36 10 1 0.00 0.02 -0.30 0.01 -0.01 -0.42 -0.01 -0.01 0.14 11 6 -0.01 0.01 0.20 -0.01 0.00 0.06 0.00 0.00 -0.02 12 6 0.01 -0.00 -0.08 -0.00 -0.00 0.04 -0.00 -0.00 0.05 13 6 -0.01 -0.00 -0.08 -0.00 0.00 -0.04 0.00 -0.00 0.05 14 6 0.01 0.01 0.20 -0.01 -0.00 -0.06 -0.00 0.00 -0.02 15 6 -0.00 -0.01 -0.25 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 16 1 -0.00 -0.01 -0.37 0.01 -0.00 0.00 0.00 -0.01 0.44 17 1 -0.00 0.02 0.30 -0.01 -0.01 0.42 -0.01 0.01 0.14 18 1 -0.03 -0.02 -0.11 -0.00 0.01 0.26 0.01 -0.01 -0.36 19 1 0.03 -0.02 -0.11 -0.00 -0.01 -0.26 -0.01 -0.01 -0.36 20 1 0.00 0.02 0.30 -0.01 0.01 -0.42 0.01 0.01 0.14 21 26 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 17 18 A2" A1' E2" Frequencies -- 825.4559 832.8501 845.8728 Red. masses -- 1.1670 1.1277 4.6492 Frc consts -- 0.4685 0.4609 1.9599 IR Inten -- 92.7306 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 -0.03 0.20 -0.00 0.02 2 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.03 -0.11 -0.01 3 6 -0.00 0.00 -0.04 -0.00 0.00 -0.03 -0.03 -0.11 -0.01 4 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.20 -0.00 0.02 5 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.00 0.24 -0.02 6 1 0.00 0.00 0.31 0.00 0.00 0.31 0.00 0.24 0.18 7 1 0.00 0.00 0.31 0.00 0.00 0.31 -0.15 -0.18 -0.14 8 1 0.00 -0.00 0.31 0.00 -0.00 0.31 0.20 0.05 0.06 9 1 -0.00 -0.00 0.31 -0.00 -0.00 0.31 -0.20 0.05 0.06 10 1 -0.00 0.00 0.31 -0.00 0.00 0.31 0.15 -0.18 -0.14 11 6 -0.00 0.00 -0.04 0.00 -0.00 0.03 -0.20 0.00 0.02 12 6 -0.00 -0.00 -0.04 0.00 0.00 0.03 -0.03 0.11 -0.01 13 6 0.00 -0.00 -0.04 -0.00 0.00 0.03 0.03 0.11 -0.01 14 6 0.00 0.00 -0.04 -0.00 -0.00 0.03 0.20 0.00 0.02 15 6 -0.00 0.00 -0.04 0.00 -0.00 0.03 -0.00 -0.24 -0.02 16 1 0.00 -0.00 0.31 -0.00 0.00 -0.31 0.00 -0.24 0.18 17 1 -0.00 -0.00 0.31 0.00 0.00 -0.31 0.15 0.18 -0.14 18 1 -0.00 0.00 0.31 0.00 -0.00 -0.31 -0.20 -0.05 0.06 19 1 0.00 0.00 0.31 -0.00 -0.00 -0.31 0.20 -0.05 0.06 20 1 0.00 -0.00 0.31 -0.00 0.00 -0.31 -0.15 0.18 -0.14 21 26 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 20 21 E2" E1' E1' Frequencies -- 845.8736 848.6761 848.6766 Red. masses -- 4.6490 1.2184 1.2184 Frc consts -- 1.9598 0.5170 0.5170 IR Inten -- 0.0000 5.4691 5.4686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.12 -0.01 0.00 0.00 0.06 0.00 0.01 -0.02 2 6 0.16 0.16 0.02 0.01 -0.00 0.03 -0.00 0.01 0.05 3 6 0.16 -0.16 -0.02 0.01 0.00 -0.03 0.00 0.01 0.05 4 6 -0.11 -0.12 0.01 0.00 -0.00 -0.06 -0.00 0.01 -0.02 5 6 -0.10 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.06 6 1 0.21 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.01 0.44 7 1 -0.19 0.11 -0.10 0.01 -0.00 0.42 -0.00 0.02 0.14 8 1 0.08 -0.23 0.17 0.02 0.01 0.26 0.01 0.02 -0.36 9 1 0.08 0.23 -0.17 0.02 -0.01 -0.26 -0.01 0.02 -0.36 10 1 -0.19 -0.11 0.10 0.01 0.00 -0.42 0.00 0.02 0.14 11 6 0.11 -0.12 -0.01 0.00 0.00 -0.06 0.00 0.01 0.02 12 6 -0.16 -0.16 0.02 0.01 -0.00 -0.03 -0.00 0.01 -0.05 13 6 -0.16 0.16 -0.02 0.01 0.00 0.03 0.00 0.01 -0.05 14 6 0.11 0.12 0.01 0.00 -0.00 0.06 -0.00 0.01 0.02 15 6 0.10 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.06 16 1 -0.21 -0.00 0.00 0.02 0.00 0.00 -0.00 0.01 -0.44 17 1 0.19 -0.11 -0.10 0.01 -0.00 -0.42 -0.00 0.02 -0.14 18 1 -0.08 0.23 0.17 0.02 0.01 -0.26 0.01 0.02 0.36 19 1 -0.08 -0.23 -0.17 0.02 -0.01 0.26 -0.01 0.02 0.36 20 1 0.19 0.11 0.10 0.01 0.00 0.42 0.00 0.02 -0.14 21 26 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.02 -0.00 22 23 24 E2' E2' E2" Frequencies -- 861.1443 861.1458 896.3037 Red. masses -- 4.6364 4.6363 1.2422 Frc consts -- 2.0258 2.0257 0.5880 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 0.01 -0.11 0.12 -0.01 0.01 -0.02 -0.03 2 6 0.03 -0.11 -0.00 0.16 0.17 0.01 -0.02 -0.01 0.06 3 6 -0.03 -0.11 -0.00 0.16 -0.17 -0.01 -0.02 0.01 -0.06 4 6 -0.20 -0.01 0.01 -0.11 -0.12 0.01 0.01 0.02 0.03 5 6 -0.00 0.24 -0.01 -0.10 -0.00 -0.00 0.02 0.00 -0.00 6 1 0.00 0.24 0.16 0.22 -0.00 0.00 -0.01 0.00 0.00 7 1 -0.15 -0.19 -0.13 -0.19 0.13 -0.09 0.01 -0.01 -0.26 8 1 0.22 0.06 0.05 0.08 -0.23 0.15 -0.01 0.01 0.42 9 1 -0.22 0.06 0.05 0.08 0.23 -0.15 -0.01 -0.01 -0.42 10 1 0.15 -0.19 -0.13 -0.19 -0.13 0.09 0.01 0.01 0.26 11 6 0.20 -0.01 -0.01 -0.11 0.12 0.01 -0.01 0.02 -0.03 12 6 0.03 -0.11 0.00 0.16 0.17 -0.01 0.02 0.01 0.06 13 6 -0.03 -0.11 0.00 0.16 -0.17 0.01 0.02 -0.01 -0.06 14 6 -0.20 -0.01 -0.01 -0.11 -0.12 -0.01 -0.01 -0.02 0.03 15 6 0.00 0.24 0.01 -0.10 0.00 -0.00 -0.02 0.00 -0.00 16 1 -0.00 0.24 -0.16 0.22 0.00 0.00 0.01 0.00 0.00 17 1 -0.15 -0.19 0.13 -0.19 0.13 0.09 -0.01 0.01 -0.26 18 1 0.22 0.06 -0.05 0.08 -0.23 -0.15 0.01 -0.01 0.42 19 1 -0.22 0.06 -0.05 0.08 0.23 0.15 0.01 0.01 -0.42 20 1 0.15 -0.19 0.13 -0.19 -0.13 -0.09 -0.01 -0.01 0.26 21 26 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 26 27 E2" E2' E2' Frequencies -- 896.3037 904.1515 904.1516 Red. masses -- 1.2422 1.2159 1.2159 Frc consts -- 0.5880 0.5856 0.5856 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.05 0.01 -0.02 -0.03 -0.02 -0.00 0.05 2 6 -0.01 0.02 -0.02 -0.01 -0.01 0.05 -0.01 0.01 -0.02 3 6 0.01 0.02 -0.02 -0.01 0.01 -0.05 0.01 0.01 -0.02 4 6 0.02 -0.01 0.05 0.01 0.02 0.03 0.02 -0.00 0.05 5 6 0.00 -0.02 -0.06 0.02 0.00 -0.00 0.00 -0.02 -0.06 6 1 -0.00 -0.02 0.44 -0.02 0.00 0.00 -0.00 -0.01 0.44 7 1 0.01 0.01 -0.36 0.01 -0.01 -0.26 0.01 0.01 -0.36 8 1 -0.01 -0.00 0.14 -0.00 0.01 0.42 -0.02 -0.01 0.14 9 1 0.01 -0.00 0.14 -0.00 -0.01 -0.42 0.02 -0.01 0.14 10 1 -0.01 0.01 -0.36 0.01 0.01 0.26 -0.01 0.01 -0.36 11 6 0.02 0.01 0.05 0.01 -0.02 0.03 -0.02 -0.00 -0.05 12 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.01 0.02 13 6 -0.01 -0.02 -0.02 -0.01 0.01 0.05 0.01 0.01 0.02 14 6 -0.02 0.01 0.05 0.01 0.02 -0.03 0.02 -0.00 -0.05 15 6 0.00 0.02 -0.06 0.02 -0.00 0.00 -0.00 -0.02 0.06 16 1 -0.00 0.02 0.44 -0.02 -0.00 -0.00 0.00 -0.01 -0.44 17 1 -0.01 -0.01 -0.36 0.01 -0.01 0.26 0.01 0.01 0.36 18 1 0.01 0.00 0.14 -0.00 0.01 -0.42 -0.02 -0.01 -0.14 19 1 -0.01 0.00 0.14 -0.00 -0.01 0.42 0.02 -0.01 -0.14 20 1 0.01 -0.01 -0.36 0.01 0.01 -0.26 -0.01 0.01 0.36 21 26 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 29 30 E1" E1" E1' Frequencies -- 1015.8537 1015.8539 1022.7577 Red. masses -- 1.5099 1.5099 1.5115 Frc consts -- 0.9180 0.9180 0.9315 IR Inten -- 0.0000 0.0000 19.6160 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.00 -0.07 0.04 0.01 0.04 0.03 -0.00 2 6 -0.06 -0.04 0.01 0.00 -0.06 0.01 -0.06 -0.04 0.01 3 6 0.06 -0.04 0.01 0.00 0.06 -0.01 0.06 -0.04 0.01 4 6 -0.04 0.03 -0.00 -0.07 -0.04 -0.01 -0.04 0.03 -0.00 5 6 0.00 -0.08 -0.01 0.05 0.00 -0.00 0.00 -0.08 -0.01 6 1 0.00 -0.09 0.01 0.43 0.00 0.00 0.00 -0.09 -0.03 7 1 -0.15 0.38 0.00 -0.04 -0.15 0.01 -0.15 0.38 -0.01 8 1 0.25 0.09 -0.01 0.25 0.25 0.00 0.25 0.09 0.02 9 1 -0.25 0.09 -0.01 0.25 -0.25 -0.00 -0.25 0.09 0.02 10 1 0.15 0.38 0.00 -0.04 0.15 -0.01 0.15 0.38 -0.01 11 6 -0.04 -0.03 -0.00 0.07 -0.04 0.01 0.04 0.03 0.00 12 6 0.06 0.04 0.01 -0.00 0.06 0.01 -0.06 -0.04 -0.01 13 6 -0.06 0.04 0.01 -0.00 -0.06 -0.01 0.06 -0.04 -0.01 14 6 0.04 -0.03 -0.00 0.07 0.04 -0.01 -0.04 0.03 0.00 15 6 0.00 0.08 -0.01 -0.05 0.00 0.00 -0.00 -0.08 0.01 16 1 0.00 0.09 0.01 -0.43 0.00 -0.00 -0.00 -0.09 0.03 17 1 0.15 -0.38 0.00 0.04 0.15 0.01 -0.15 0.38 0.01 18 1 -0.25 -0.09 -0.01 -0.25 -0.25 0.00 0.25 0.09 -0.02 19 1 0.25 -0.09 -0.01 -0.25 0.25 -0.00 -0.25 0.09 -0.02 20 1 -0.15 -0.38 0.00 0.04 -0.15 -0.01 0.15 0.38 0.01 21 26 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 31 32 33 E1' E2" E2" Frequencies -- 1022.7580 1067.5128 1067.5128 Red. masses -- 1.5115 1.2029 1.2029 Frc consts -- 0.9315 0.8077 0.8077 IR Inten -- 19.6164 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.01 -0.02 -0.03 -0.01 -0.01 -0.05 0.01 2 6 0.00 -0.06 0.00 -0.04 0.03 0.00 -0.02 0.01 -0.01 3 6 0.00 0.06 -0.00 0.04 0.03 0.00 -0.02 -0.01 0.01 4 6 -0.07 -0.04 -0.01 0.02 -0.03 -0.01 -0.01 0.05 -0.01 5 6 0.04 0.00 0.00 0.00 -0.01 0.01 0.06 -0.00 -0.00 6 1 0.43 0.00 0.00 -0.00 -0.01 -0.01 0.44 -0.00 0.00 7 1 -0.04 -0.15 -0.02 0.09 -0.25 0.01 -0.11 0.34 0.00 8 1 0.25 0.25 -0.02 0.34 0.25 -0.00 -0.11 -0.07 -0.01 9 1 0.25 -0.25 0.02 -0.34 0.25 -0.00 -0.11 0.07 0.01 10 1 -0.04 0.15 0.02 -0.09 -0.25 0.01 -0.11 -0.34 -0.00 11 6 -0.07 0.04 -0.01 0.02 0.03 -0.01 0.01 0.05 0.01 12 6 0.00 -0.06 -0.00 0.04 -0.03 0.00 0.02 -0.01 -0.01 13 6 0.00 0.06 0.00 -0.04 -0.03 0.00 0.02 0.01 0.01 14 6 -0.07 -0.04 0.01 -0.02 0.03 -0.01 0.01 -0.05 -0.01 15 6 0.04 -0.00 0.00 0.00 0.01 0.01 -0.06 -0.00 0.00 16 1 0.43 -0.00 0.00 0.00 0.01 -0.01 -0.44 -0.00 -0.00 17 1 -0.04 -0.15 0.02 -0.09 0.25 0.01 0.11 -0.34 0.00 18 1 0.25 0.25 0.02 -0.34 -0.25 -0.00 0.11 0.07 -0.01 19 1 0.25 -0.25 -0.02 0.34 -0.25 -0.00 0.11 -0.07 0.01 20 1 -0.04 0.15 -0.02 0.09 0.25 0.01 0.11 0.34 -0.00 21 26 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 35 36 E2' E2' A2" Frequencies -- 1076.2787 1076.2788 1131.2148 Red. masses -- 1.1924 1.1924 5.8152 Frc consts -- 0.8138 0.8138 4.3843 IR Inten -- 0.0000 0.0000 25.0089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.02 -0.03 -0.01 -0.20 0.06 0.01 2 6 -0.02 0.00 -0.01 -0.04 0.03 0.00 -0.12 -0.17 0.01 3 6 -0.02 -0.00 0.01 0.04 0.03 0.00 0.12 -0.17 0.01 4 6 -0.01 0.05 -0.00 0.02 -0.03 -0.01 0.20 0.06 0.01 5 6 0.06 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.21 0.01 6 1 0.44 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.24 0.03 7 1 -0.10 0.34 0.00 0.09 -0.24 0.00 0.22 0.07 0.03 8 1 -0.12 -0.07 -0.00 0.34 0.25 -0.00 0.14 -0.19 0.03 9 1 -0.12 0.07 0.00 -0.34 0.25 -0.00 -0.14 -0.19 0.03 10 1 -0.10 -0.34 -0.00 -0.09 -0.24 0.00 -0.22 0.07 0.03 11 6 -0.01 -0.05 -0.00 -0.02 -0.03 0.01 0.20 -0.06 0.01 12 6 -0.02 0.00 0.01 -0.04 0.03 -0.00 0.12 0.17 0.01 13 6 -0.02 -0.00 -0.01 0.04 0.03 -0.00 -0.12 0.17 0.01 14 6 -0.01 0.05 0.00 0.02 -0.03 0.01 -0.20 -0.06 0.01 15 6 0.06 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.21 0.01 16 1 0.44 0.00 0.00 0.00 -0.01 0.00 0.00 -0.24 0.03 17 1 -0.10 0.34 -0.00 0.09 -0.24 -0.00 -0.22 -0.07 0.03 18 1 -0.12 -0.07 0.00 0.34 0.25 0.00 -0.14 0.19 0.03 19 1 -0.12 0.07 -0.00 -0.34 0.25 0.00 0.14 0.19 0.03 20 1 -0.10 -0.34 0.00 -0.09 -0.24 -0.00 0.22 -0.07 0.03 21 26 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 37 38 39 A1' A1" A2' Frequencies -- 1131.3525 1288.6460 1289.1020 Red. masses -- 5.7591 1.2788 1.2781 Frc consts -- 4.3431 1.2512 1.2514 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.06 0.01 -0.02 -0.05 0.00 -0.02 -0.05 0.00 2 6 -0.12 -0.17 0.01 0.04 -0.03 0.00 0.04 -0.03 0.00 3 6 0.12 -0.17 0.01 0.04 0.03 0.00 0.04 0.03 0.00 4 6 0.20 0.06 0.01 -0.02 0.05 -0.00 -0.02 0.05 0.00 5 6 0.00 0.21 0.01 -0.05 -0.00 0.00 -0.05 -0.00 0.00 6 1 0.00 0.23 0.04 0.31 -0.00 -0.00 0.31 -0.00 0.00 7 1 0.22 0.07 0.04 0.10 -0.30 0.00 0.10 -0.30 0.00 8 1 0.14 -0.19 0.04 -0.25 -0.18 0.00 -0.25 -0.18 -0.00 9 1 -0.14 -0.19 0.04 -0.25 0.18 -0.00 -0.25 0.18 -0.00 10 1 -0.22 0.07 0.04 0.10 0.30 -0.00 0.10 0.30 -0.00 11 6 -0.20 0.06 -0.01 0.02 0.05 0.00 -0.02 -0.05 0.00 12 6 -0.12 -0.17 -0.01 -0.04 0.03 -0.00 0.04 -0.03 0.00 13 6 0.12 -0.17 -0.01 -0.04 -0.03 -0.00 0.04 0.03 0.00 14 6 0.20 0.06 -0.01 0.02 -0.05 -0.00 -0.02 0.05 0.00 15 6 -0.00 0.21 -0.01 0.05 -0.00 -0.00 -0.05 0.00 0.00 16 1 -0.00 0.23 -0.04 -0.31 -0.00 0.00 0.31 0.00 0.00 17 1 0.22 0.07 -0.04 -0.10 0.30 0.00 0.10 -0.30 -0.00 18 1 0.14 -0.19 -0.04 0.25 0.18 0.00 -0.25 -0.18 -0.00 19 1 -0.14 -0.19 -0.04 0.25 -0.18 -0.00 -0.25 0.18 -0.00 20 1 -0.22 0.07 -0.04 -0.10 -0.30 -0.00 0.10 0.30 0.00 21 26 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 41 42 E2" E2" E2' Frequencies -- 1373.6744 1373.6760 1390.9375 Red. masses -- 4.6160 4.6160 4.9705 Frc consts -- 5.1320 5.1320 5.6658 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.16 0.01 -0.04 0.16 0.01 -0.13 -0.17 0.01 2 6 0.01 0.13 -0.02 0.20 -0.10 -0.00 0.00 0.13 -0.01 3 6 0.01 -0.13 0.02 -0.20 -0.10 -0.00 0.00 -0.13 0.01 4 6 -0.12 0.16 -0.01 0.04 0.16 0.01 -0.13 0.17 -0.01 5 6 0.23 -0.00 -0.00 -0.00 -0.11 -0.02 0.24 -0.00 -0.00 6 1 -0.34 -0.00 0.00 0.00 -0.12 0.04 -0.33 -0.00 0.00 7 1 0.02 -0.29 0.02 0.16 -0.16 -0.03 0.01 -0.28 0.02 8 1 0.15 -0.03 -0.03 0.24 0.22 0.01 0.15 -0.04 -0.03 9 1 0.15 0.03 0.03 -0.24 0.22 0.01 0.15 0.04 0.03 10 1 0.02 0.29 -0.02 -0.16 -0.16 -0.03 0.01 0.28 -0.02 11 6 0.12 0.16 0.01 0.04 -0.16 0.01 -0.13 -0.17 -0.01 12 6 -0.01 -0.13 -0.02 -0.20 0.10 -0.00 0.00 0.13 0.01 13 6 -0.01 0.13 0.02 0.20 0.10 -0.00 0.00 -0.13 -0.01 14 6 0.12 -0.16 -0.01 -0.04 -0.16 0.01 -0.13 0.17 0.01 15 6 -0.23 -0.00 0.00 -0.00 0.11 -0.02 0.24 0.00 -0.00 16 1 0.34 -0.00 -0.00 0.00 0.12 0.04 -0.33 0.00 0.00 17 1 -0.02 0.29 0.02 -0.16 0.16 -0.03 0.01 -0.28 -0.02 18 1 -0.15 0.03 -0.03 -0.24 -0.22 0.01 0.15 -0.04 0.03 19 1 -0.15 -0.03 0.03 0.24 -0.22 0.01 0.15 0.04 -0.03 20 1 -0.02 -0.29 -0.02 0.16 0.16 -0.03 0.01 0.28 0.02 21 26 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 43 44 45 E2' ?A ?A Frequencies -- 1390.9385 1453.8296 1453.8302 Red. masses -- 4.9705 2.4027 2.4027 Frc consts -- 5.6659 2.9921 2.9921 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.01 0.06 0.11 -0.00 -0.07 0.07 0.00 2 6 0.21 -0.11 -0.00 -0.11 -0.01 0.00 0.05 -0.11 0.00 3 6 -0.21 -0.11 -0.00 0.11 -0.01 0.00 0.05 0.11 -0.00 4 6 0.04 0.16 0.01 -0.07 0.11 -0.00 -0.07 -0.06 -0.00 5 6 -0.00 -0.12 -0.01 0.00 -0.09 -0.00 0.13 -0.00 -0.00 6 1 -0.00 -0.13 0.03 -0.00 -0.11 0.01 -0.40 -0.00 0.00 7 1 0.16 -0.15 -0.03 0.09 -0.37 0.00 -0.14 0.09 0.01 8 1 0.23 0.22 0.01 -0.14 -0.21 -0.01 -0.30 -0.14 0.00 9 1 -0.23 0.22 0.01 0.14 -0.21 -0.01 -0.30 0.14 -0.00 10 1 -0.16 -0.15 -0.03 -0.09 -0.38 0.00 -0.14 -0.09 -0.01 11 6 -0.04 0.16 -0.01 -0.07 -0.11 -0.00 0.07 -0.06 0.00 12 6 0.21 -0.11 0.00 0.11 0.01 0.00 -0.05 0.11 0.00 13 6 -0.21 -0.11 0.00 -0.11 0.01 0.00 -0.05 -0.11 -0.00 14 6 0.04 0.16 -0.01 0.06 -0.11 -0.00 0.07 0.07 -0.00 15 6 0.00 -0.12 0.01 0.00 0.09 -0.00 -0.13 -0.00 0.00 16 1 0.00 -0.13 -0.03 -0.00 0.11 0.01 0.40 -0.00 -0.00 17 1 0.16 -0.15 0.03 -0.09 0.38 0.00 0.14 -0.09 0.01 18 1 0.23 0.22 -0.01 0.14 0.21 -0.01 0.30 0.14 0.00 19 1 -0.23 0.22 -0.01 -0.14 0.21 -0.01 0.30 -0.14 -0.00 20 1 -0.16 -0.15 0.03 0.09 0.37 0.00 0.14 0.09 -0.01 21 26 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 46 47 48 ?A ?A E2" Frequencies -- 1453.9828 1453.9833 3220.4333 Red. masses -- 2.4215 2.4215 1.0893 Frc consts -- 3.0161 3.0161 6.6562 IR Inten -- 1.0597 1.0592 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.11 -0.00 -0.07 0.07 0.00 0.02 -0.01 0.00 2 6 -0.11 -0.01 0.00 0.05 -0.11 0.00 -0.02 -0.03 -0.00 3 6 0.11 -0.01 0.00 0.05 0.11 -0.00 -0.02 0.03 0.00 4 6 -0.07 0.11 -0.00 -0.07 -0.07 -0.00 0.02 0.01 -0.00 5 6 -0.00 -0.09 -0.00 0.13 0.00 0.00 -0.00 0.00 -0.00 6 1 0.00 -0.11 0.00 -0.40 0.00 -0.00 0.00 -0.00 0.00 7 1 0.09 -0.37 0.00 -0.14 0.09 0.00 -0.25 -0.08 0.00 8 1 -0.14 -0.21 -0.00 -0.30 -0.14 0.00 0.25 -0.34 -0.01 9 1 0.14 -0.21 -0.00 -0.30 0.14 -0.00 0.25 0.34 0.01 10 1 -0.09 -0.37 0.00 -0.14 -0.08 -0.00 -0.25 0.08 -0.00 11 6 0.07 0.11 0.00 -0.07 0.07 -0.00 -0.02 0.01 0.00 12 6 -0.11 -0.01 -0.00 0.05 -0.11 -0.00 0.02 0.03 -0.00 13 6 0.11 -0.01 -0.00 0.05 0.11 0.00 0.02 -0.03 0.00 14 6 -0.07 0.11 0.00 -0.07 -0.07 0.00 -0.02 -0.01 -0.00 15 6 0.00 -0.09 0.00 0.13 -0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.11 -0.00 -0.40 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.09 -0.37 -0.00 -0.14 0.08 -0.00 0.25 0.08 0.00 18 1 -0.14 -0.21 0.00 -0.30 -0.14 -0.00 -0.25 0.34 -0.01 19 1 0.14 -0.21 0.00 -0.30 0.14 0.00 -0.25 -0.34 0.01 20 1 -0.09 -0.37 -0.00 -0.14 -0.09 0.00 0.25 -0.08 -0.00 21 26 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 50 51 E2" E2' E2' Frequencies -- 3220.4334 3221.4839 3221.4840 Red. masses -- 1.0893 1.0898 1.0898 Frc consts -- 6.6562 6.6635 6.6635 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 -0.03 0.01 -0.00 0.02 -0.01 0.00 2 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 4 6 0.03 0.01 -0.00 0.03 0.01 -0.00 0.02 0.01 -0.00 5 6 -0.00 -0.04 0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.00 6 1 0.00 0.45 -0.01 0.00 0.45 -0.01 0.00 -0.00 0.00 7 1 -0.34 -0.11 0.01 -0.34 -0.11 0.01 -0.25 -0.08 0.00 8 1 0.08 -0.11 -0.00 0.08 -0.11 -0.00 0.25 -0.34 -0.01 9 1 -0.08 -0.11 -0.00 -0.08 -0.11 -0.00 0.25 0.34 0.01 10 1 0.34 -0.11 0.01 0.34 -0.11 0.01 -0.25 0.08 -0.00 11 6 0.03 -0.01 -0.00 -0.03 0.01 0.00 0.02 -0.01 -0.00 12 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.03 0.00 13 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.03 -0.00 14 6 -0.03 -0.01 -0.00 0.03 0.01 0.00 0.02 0.01 0.00 15 6 -0.00 0.04 0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.45 -0.01 -0.00 0.45 0.01 0.00 0.00 0.00 17 1 0.34 0.11 0.01 -0.34 -0.11 -0.01 -0.25 -0.08 -0.00 18 1 -0.08 0.11 -0.00 0.08 -0.11 0.00 0.25 -0.34 0.01 19 1 0.08 0.11 -0.00 -0.08 -0.11 0.00 0.25 0.34 -0.01 20 1 -0.34 0.11 0.01 0.34 -0.11 -0.01 -0.25 0.08 0.00 21 26 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 52 53 54 E1" E1" E1' Frequencies -- 3234.5670 3234.5670 3235.1982 Red. masses -- 1.0960 1.0960 1.0960 Frc consts -- 6.7563 6.7563 6.7586 IR Inten -- 0.0000 0.0000 17.8123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 2 6 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 3 6 -0.01 0.02 0.00 0.02 -0.03 -0.00 0.02 -0.03 -0.00 4 6 -0.04 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 6 1 -0.00 -0.00 0.00 -0.00 0.45 -0.01 -0.00 0.45 -0.01 7 1 0.40 0.13 -0.01 0.13 0.04 -0.00 0.13 0.04 -0.00 8 1 0.15 -0.21 -0.00 -0.21 0.29 0.01 -0.21 0.29 0.01 9 1 0.15 0.21 0.00 0.21 0.29 0.01 0.21 0.29 0.01 10 1 0.40 -0.13 0.01 -0.13 0.04 -0.00 -0.13 0.04 -0.00 11 6 0.04 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 12 6 0.01 0.02 -0.00 0.02 0.03 -0.00 -0.02 -0.03 0.00 13 6 0.01 -0.02 0.00 -0.02 0.03 -0.00 0.02 -0.03 0.00 14 6 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.04 0.00 -0.00 -0.04 -0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.45 -0.01 0.00 0.45 0.01 17 1 -0.40 -0.13 -0.01 -0.13 -0.04 -0.00 0.13 0.04 0.00 18 1 -0.15 0.21 -0.00 0.21 -0.29 0.01 -0.21 0.29 -0.01 19 1 -0.15 -0.21 0.00 -0.21 -0.29 0.01 0.21 0.29 -0.01 20 1 -0.40 0.13 0.01 0.13 -0.04 -0.00 -0.13 0.04 0.00 21 26 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 56 57 E1' A2" A1' Frequencies -- 3235.1982 3246.1936 3246.4103 Red. masses -- 1.0960 1.1057 1.1054 Frc consts -- 6.7586 6.8648 6.8638 IR Inten -- 17.8089 2.0793 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 2 6 -0.01 -0.02 -0.00 0.02 0.02 0.00 0.02 0.02 0.00 3 6 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 4 6 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.03 0.00 6 1 -0.00 -0.00 0.00 0.00 0.31 -0.01 0.00 0.31 -0.01 7 1 0.40 0.13 -0.01 0.30 0.10 -0.01 0.30 0.10 -0.01 8 1 0.15 -0.21 -0.00 0.19 -0.25 -0.01 0.19 -0.25 -0.01 9 1 0.15 0.21 0.00 -0.19 -0.25 -0.01 -0.19 -0.25 -0.01 10 1 0.40 -0.13 0.01 -0.30 0.10 -0.01 -0.30 0.10 -0.01 11 6 -0.04 0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 -0.00 12 6 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.02 0.02 -0.00 13 6 -0.01 0.02 -0.00 0.02 -0.02 0.00 -0.02 0.02 -0.00 14 6 -0.04 -0.01 -0.00 0.03 0.01 0.00 -0.03 -0.01 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.03 -0.00 16 1 -0.00 0.00 0.00 0.00 -0.31 -0.01 -0.00 0.31 0.01 17 1 0.40 0.13 0.01 -0.30 -0.10 -0.01 0.30 0.10 0.01 18 1 0.15 -0.21 0.00 -0.19 0.25 -0.01 0.19 -0.25 0.01 19 1 0.15 0.21 -0.00 0.19 0.25 -0.01 -0.19 -0.25 0.01 20 1 0.40 -0.13 -0.01 0.30 -0.10 -0.01 -0.30 0.10 0.01 21 26 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 26 and mass 55.93494 Molecular mass: 186.01319 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 816.890314 1734.823388 1734.823388 X 0.000000 0.939793 -0.341743 Y 0.000000 0.341743 0.939793 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 10. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10603 0.04993 0.04993 Rotational constants (GHZ): 2.20928 1.04030 1.04030 Zero-point vibrational energy 442848.8 (Joules/Mol) 105.84340 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.95 230.91 230.92 413.57 514.42 (Kelvin) 514.42 650.00 679.56 679.56 867.88 867.88 873.65 873.66 1173.59 1173.59 1187.65 1198.29 1217.02 1217.02 1221.06 1221.06 1238.99 1239.00 1289.58 1289.58 1300.87 1300.87 1461.59 1461.59 1471.52 1471.52 1535.91 1535.91 1548.52 1548.53 1627.57 1627.76 1854.07 1854.73 1976.41 1976.41 2001.25 2001.25 2091.74 2091.74 2091.96 2091.96 4633.49 4633.49 4635.00 4635.00 4653.82 4653.82 4654.73 4654.73 4670.55 4670.86 Zero-point correction= 0.168672 (Hartree/Particle) Thermal correction to Energy= 0.177421 Thermal correction to Enthalpy= 0.178365 Thermal correction to Gibbs Free Energy= 0.136441 Sum of electronic and zero-point Energies= -1650.743602 Sum of electronic and thermal Energies= -1650.734853 Sum of electronic and thermal Enthalpies= -1650.733909 Sum of electronic and thermal Free Energies= -1650.775833 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.333 36.742 88.237 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.568 Rotational 0.889 2.981 24.712 Vibrational 109.556 30.780 21.957 Vibration 1 0.594 1.984 5.839 Vibration 2 0.622 1.891 2.544 Vibration 3 0.622 1.891 2.544 Vibration 4 0.685 1.697 1.489 Vibration 5 0.733 1.560 1.133 Vibration 6 0.733 1.560 1.133 Vibration 7 0.810 1.357 0.790 Vibration 8 0.829 1.311 0.731 Vibration 9 0.829 1.311 0.731 Vibration 10 0.962 1.025 0.444 Vibration 11 0.962 1.025 0.444 Vibration 12 0.966 1.017 0.437 Vibration 13 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.174349D-62 -62.758581 -144.506972 Total V=0 0.668612D+15 14.825174 34.136225 Vib (Bot) 0.311507D-75 -75.506533 -173.860217 Vib (Bot) 1 0.693585D+01 0.841099 1.936703 Vib (Bot) 2 0.125947D+01 0.100188 0.230692 Vib (Bot) 3 0.125943D+01 0.100176 0.230663 Vib (Bot) 4 0.666217D+00 -0.176384 -0.406140 Vib (Bot) 5 0.513481D+00 -0.289475 -0.666542 Vib (Bot) 6 0.513478D+00 -0.289478 -0.666548 Vib (Bot) 7 0.379044D+00 -0.421310 -0.970103 Vib (Bot) 8 0.356424D+00 -0.448033 -1.031634 Vib (Bot) 9 0.356424D+00 -0.448033 -1.031635 Vib (Bot) 10 0.246727D+00 -0.607783 -1.399473 Vib (Bot) 11 0.246726D+00 -0.607785 -1.399477 Vib (Bot) 12 0.244079D+00 -0.612469 -1.410263 Vib (Bot) 13 0.244078D+00 -0.612471 -1.410267 Vib (V=0) 0.119460D+03 2.077222 4.782980 Vib (V=0) 1 0.745385D+01 0.872380 2.008730 Vib (V=0) 2 0.185509D+01 0.268365 0.617933 Vib (V=0) 3 0.185506D+01 0.268357 0.617915 Vib (V=0) 4 0.133297D+01 0.124822 0.287412 Vib (V=0) 5 0.121670D+01 0.085185 0.196145 Vib (V=0) 6 0.121670D+01 0.085184 0.196143 Vib (V=0) 7 0.112743D+01 0.052091 0.119945 Vib (V=0) 8 0.111403D+01 0.046899 0.107988 Vib (V=0) 9 0.111403D+01 0.046898 0.107988 Vib (V=0) 10 0.105756D+01 0.024305 0.055965 Vib (V=0) 11 0.105756D+01 0.024305 0.055965 Vib (V=0) 12 0.105639D+01 0.023826 0.054862 Vib (V=0) 13 0.105639D+01 0.023826 0.054861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.997171D+08 7.998769 18.417847 Rotational 0.561284D+05 4.749183 10.935397 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057968 0.000066030 0.000042116 2 6 0.000057968 0.000066030 -0.000042116 3 6 -0.000022142 0.000066030 -0.000068146 4 6 -0.000071653 0.000066030 -0.000000000 5 6 -0.000022142 0.000066030 0.000068146 6 1 0.000066710 -0.000032731 -0.000205313 7 1 0.000215879 -0.000032731 0.000000000 8 1 0.000066710 -0.000032731 0.000205313 9 1 -0.000174650 -0.000032731 0.000126891 10 1 -0.000174650 -0.000032731 -0.000126891 11 6 0.000057968 -0.000066030 0.000042116 12 6 0.000057968 -0.000066030 -0.000042116 13 6 -0.000022142 -0.000066030 -0.000068146 14 6 -0.000071653 -0.000066030 -0.000000000 15 6 -0.000022142 -0.000066030 0.000068146 16 1 0.000066710 0.000032731 -0.000205313 17 1 0.000215879 0.000032731 0.000000000 18 1 0.000066710 0.000032731 0.000205313 19 1 -0.000174650 0.000032731 0.000126891 20 1 -0.000174650 0.000032731 -0.000126891 21 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215879 RMS 0.000095260 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216367 RMS 0.000052089 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00049 0.00224 0.00224 0.01087 0.01087 Eigenvalues --- 0.01111 0.01111 0.01309 0.01309 0.01315 Eigenvalues --- 0.01315 0.01375 0.01375 0.01417 0.01419 Eigenvalues --- 0.01419 0.01641 0.01719 0.01720 0.02045 Eigenvalues --- 0.02045 0.02369 0.02456 0.02906 0.03710 Eigenvalues --- 0.03710 0.03924 0.03924 0.04910 0.06862 Eigenvalues --- 0.06862 0.07030 0.07030 0.11717 0.11717 Eigenvalues --- 0.13753 0.13753 0.20336 0.21914 0.21914 Eigenvalues --- 0.22455 0.22455 0.24136 0.24136 0.26331 Eigenvalues --- 0.26331 0.30163 0.36696 0.36696 0.36726 Eigenvalues --- 0.36726 0.36740 0.36740 0.36774 0.36774 Eigenvalues --- 0.36787 0.36841 Angle between quadratic step and forces= 54.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025622 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.23D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R2 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R3 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R4 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R5 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R6 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R7 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R8 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R9 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R10 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R11 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R12 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R13 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R14 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R15 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R16 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R17 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R18 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R19 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R20 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R21 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R22 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R23 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R24 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R25 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R26 2.68992 0.00008 0.00000 0.00025 0.00025 2.69017 R27 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R28 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 R29 2.03792 0.00022 0.00000 0.00058 0.00058 2.03850 R30 3.93044 0.00006 0.00000 0.00062 0.00062 3.93106 A1 1.88496 -0.00000 0.00000 -0.00000 0.00000 1.88496 A2 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A3 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A4 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A5 1.88496 0.00000 0.00000 0.00000 -0.00000 1.88496 A6 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A7 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A8 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A9 1.88496 0.00000 0.00000 -0.00000 0.00000 1.88496 A10 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A11 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A12 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A13 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A14 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A15 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A16 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A17 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A18 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A19 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A20 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A21 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A22 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A23 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A24 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A25 1.88496 -0.00000 0.00000 -0.00000 -0.00000 1.88496 A26 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A27 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A28 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A29 1.88496 -0.00000 0.00000 0.00000 -0.00000 1.88496 A30 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A31 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A32 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A33 1.88496 0.00000 0.00000 -0.00000 0.00000 1.88496 A34 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A35 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A36 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A37 1.88496 -0.00000 0.00000 0.00000 0.00000 1.88496 A38 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A39 2.19903 -0.00000 0.00000 -0.00001 -0.00001 2.19902 A40 2.17647 -0.00001 0.00000 -0.00065 -0.00065 2.17581 A41 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A42 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A43 1.89880 -0.00002 0.00000 0.00010 0.00010 1.89890 A44 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A45 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A46 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A47 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A48 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A49 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A50 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A51 1.89880 -0.00002 0.00000 0.00010 0.00010 1.89890 A52 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A53 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A54 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A55 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A56 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A57 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A58 1.89880 -0.00002 0.00000 0.00010 0.00010 1.89890 A59 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A60 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A61 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A62 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A63 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A64 1.89880 -0.00002 0.00000 0.00010 0.00010 1.89890 A65 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A66 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A67 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A68 2.77982 -0.00001 0.00000 0.00002 0.00002 2.77985 A69 2.16078 -0.00002 0.00000 0.00007 0.00007 2.16085 A70 1.89880 -0.00002 0.00000 0.00010 0.00010 1.89890 A71 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A72 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A73 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A74 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 A75 1.17355 0.00002 0.00000 -0.00009 -0.00009 1.17346 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D3 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 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 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D7 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D10 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D13 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D14 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D15 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D18 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D21 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D22 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D25 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D26 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D29 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D32 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D33 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D34 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D37 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D40 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D41 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D43 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D44 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D45 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D46 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D48 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D49 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D50 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D51 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D52 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D53 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D54 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D55 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D58 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D59 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D60 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D61 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D62 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D63 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D64 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D65 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D66 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D67 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D68 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D69 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D70 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D73 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D74 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D76 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D77 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D78 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D79 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D80 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D81 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D82 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D83 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D84 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D87 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D88 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D89 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D90 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D91 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D92 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D93 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D94 3.12216 -0.00002 0.00000 -0.00075 -0.00075 3.12141 D95 -3.12216 0.00002 0.00000 0.00075 0.00075 -3.12141 D96 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D97 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D98 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D99 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D100 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D101 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D102 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D103 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 D104 0.72926 0.00000 0.00000 -0.00002 -0.00002 0.72924 D105 1.31252 0.00000 0.00000 -0.00001 -0.00001 1.31251 D106 -1.31252 -0.00000 0.00000 0.00001 0.00001 -1.31251 D107 -0.72926 -0.00000 0.00000 0.00002 0.00002 -0.72924 D108 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D109 2.76141 -0.00000 0.00000 0.00001 0.00001 2.76142 D110 -2.76141 0.00000 0.00000 -0.00001 -0.00001 -2.76142 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.064399D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4234 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0784 -DE/DX = 0.0002 ! ! R4 R(1,21) 2.0799 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4234 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0784 -DE/DX = 0.0002 ! ! R7 R(2,21) 2.0799 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.4234 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.0784 -DE/DX = 0.0002 ! ! R10 R(3,21) 2.0799 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.4234 -DE/DX = 0.0001 ! ! R12 R(4,7) 1.0784 -DE/DX = 0.0002 ! ! R13 R(4,21) 2.0799 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.0784 -DE/DX = 0.0002 ! ! R15 R(5,21) 2.0799 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.4234 -DE/DX = 0.0001 ! ! R17 R(11,15) 1.4234 -DE/DX = 0.0001 ! ! R18 R(11,20) 1.0784 -DE/DX = 0.0002 ! ! R19 R(11,21) 2.0799 -DE/DX = 0.0001 ! ! R20 R(12,13) 1.4234 -DE/DX = 0.0001 ! ! R21 R(12,19) 1.0784 -DE/DX = 0.0002 ! ! R22 R(12,21) 2.0799 -DE/DX = 0.0001 ! ! R23 R(13,14) 1.4234 -DE/DX = 0.0001 ! ! R24 R(13,18) 1.0784 -DE/DX = 0.0002 ! ! R25 R(13,21) 2.0799 -DE/DX = 0.0001 ! ! R26 R(14,15) 1.4234 -DE/DX = 0.0001 ! ! R27 R(14,17) 1.0784 -DE/DX = 0.0002 ! ! R28 R(14,21) 2.0799 -DE/DX = 0.0001 ! ! R29 R(15,16) 1.0784 -DE/DX = 0.0002 ! ! R30 R(15,21) 2.0799 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.0 -DE/DX = 0.0 ! ! A2 A(2,1,10) 125.9949 -DE/DX = 0.0 ! ! A3 A(5,1,10) 125.9949 -DE/DX = 0.0 ! ! A4 A(10,1,21) 124.7023 -DE/DX = 0.0 ! ! A5 A(1,2,3) 108.0 -DE/DX = 0.0 ! ! A6 A(1,2,9) 125.9949 -DE/DX = 0.0 ! ! A7 A(3,2,9) 125.9949 -DE/DX = 0.0 ! ! A8 A(9,2,21) 124.7023 -DE/DX = 0.0 ! ! A9 A(2,3,4) 108.0 -DE/DX = 0.0 ! ! A10 A(2,3,8) 125.9949 -DE/DX = 0.0 ! ! A11 A(4,3,8) 125.9949 -DE/DX = 0.0 ! ! A12 A(8,3,21) 124.7023 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.0 -DE/DX = 0.0 ! ! A14 A(3,4,7) 125.9949 -DE/DX = 0.0 ! ! A15 A(5,4,7) 125.9949 -DE/DX = 0.0 ! ! A16 A(7,4,21) 124.7023 -DE/DX = 0.0 ! ! A17 A(1,5,4) 108.0 -DE/DX = 0.0 ! ! A18 A(1,5,6) 125.9949 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.9949 -DE/DX = 0.0 ! ! A20 A(6,5,21) 124.7023 -DE/DX = 0.0 ! ! A21 A(12,11,15) 108.0 -DE/DX = 0.0 ! ! A22 A(12,11,20) 125.9949 -DE/DX = 0.0 ! ! A23 A(15,11,20) 125.9949 -DE/DX = 0.0 ! ! A24 A(20,11,21) 124.7023 -DE/DX = 0.0 ! ! A25 A(11,12,13) 108.0 -DE/DX = 0.0 ! ! A26 A(11,12,19) 125.9949 -DE/DX = 0.0 ! ! A27 A(13,12,19) 125.9949 -DE/DX = 0.0 ! ! A28 A(19,12,21) 124.7023 -DE/DX = 0.0 ! ! A29 A(12,13,14) 108.0 -DE/DX = 0.0 ! ! A30 A(12,13,18) 125.9949 -DE/DX = 0.0 ! ! A31 A(14,13,18) 125.9949 -DE/DX = 0.0 ! ! A32 A(18,13,21) 124.7023 -DE/DX = 0.0 ! ! A33 A(13,14,15) 108.0 -DE/DX = 0.0 ! ! A34 A(13,14,17) 125.9949 -DE/DX = 0.0 ! ! A35 A(15,14,17) 125.9949 -DE/DX = 0.0 ! ! A36 A(17,14,21) 124.7023 -DE/DX = 0.0 ! ! A37 A(11,15,14) 108.0 -DE/DX = 0.0 ! ! A38 A(11,15,16) 125.9949 -DE/DX = 0.0 ! ! A39 A(14,15,16) 125.9949 -DE/DX = 0.0 ! ! A40 A(16,15,21) 124.7023 -DE/DX = 0.0 ! ! A41 A(1,21,3) 67.2393 -DE/DX = 0.0 ! ! A42 A(1,21,4) 67.2393 -DE/DX = 0.0 ! ! A43 A(1,21,11) 108.7933 -DE/DX = 0.0 ! ! A44 A(1,21,12) 123.8034 -DE/DX = 0.0 ! ! A45 A(1,21,13) 159.2721 -DE/DX = 0.0 ! ! A46 A(1,21,14) 159.2721 -DE/DX = 0.0 ! ! A47 A(1,21,15) 123.8034 -DE/DX = 0.0 ! ! A48 A(2,21,4) 67.2393 -DE/DX = 0.0 ! ! A49 A(2,21,5) 67.2393 -DE/DX = 0.0 ! ! A50 A(2,21,11) 123.8034 -DE/DX = 0.0 ! ! A51 A(2,21,12) 108.7933 -DE/DX = 0.0 ! ! A52 A(2,21,13) 123.8034 -DE/DX = 0.0 ! ! A53 A(2,21,14) 159.2721 -DE/DX = 0.0 ! ! A54 A(2,21,15) 159.2721 -DE/DX = 0.0 ! ! A55 A(3,21,5) 67.2393 -DE/DX = 0.0 ! ! A56 A(3,21,11) 159.2721 -DE/DX = 0.0 ! ! A57 A(3,21,12) 123.8034 -DE/DX = 0.0 ! ! A58 A(3,21,13) 108.7933 -DE/DX = 0.0 ! ! A59 A(3,21,14) 123.8034 -DE/DX = 0.0 ! ! A60 A(3,21,15) 159.2721 -DE/DX = 0.0 ! ! A61 A(4,21,11) 159.2721 -DE/DX = 0.0 ! ! A62 A(4,21,12) 159.2721 -DE/DX = 0.0 ! ! A63 A(4,21,13) 123.8034 -DE/DX = 0.0 ! ! A64 A(4,21,14) 108.7933 -DE/DX = 0.0 ! ! A65 A(4,21,15) 123.8034 -DE/DX = 0.0 ! ! A66 A(5,21,11) 123.8034 -DE/DX = 0.0 ! ! A67 A(5,21,12) 159.2721 -DE/DX = 0.0 ! ! A68 A(5,21,13) 159.2721 -DE/DX = 0.0 ! ! A69 A(5,21,14) 123.8034 -DE/DX = 0.0 ! ! A70 A(5,21,15) 108.7933 -DE/DX = 0.0 ! ! A71 A(11,21,13) 67.2393 -DE/DX = 0.0 ! ! A72 A(11,21,14) 67.2393 -DE/DX = 0.0 ! ! A73 A(12,21,14) 67.2393 -DE/DX = 0.0 ! ! A74 A(12,21,15) 67.2393 -DE/DX = 0.0 ! ! A75 A(13,21,15) 67.2393 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) -178.8863 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 178.8863 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 178.8863 -DE/DX = 0.0 ! ! D7 D(10,1,5,4) -178.8863 -DE/DX = 0.0 ! ! D8 D(10,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(10,1,21,3) -158.2172 -DE/DX = 0.0 ! ! D10 D(10,1,21,4) 158.2172 -DE/DX = 0.0 ! ! D11 D(10,1,21,11) 0.0 -DE/DX = 0.0 ! ! D12 D(10,1,21,12) -41.7834 -DE/DX = 0.0 ! ! D13 D(10,1,21,13) -75.2016 -DE/DX = 0.0 ! ! D14 D(10,1,21,14) 75.2016 -DE/DX = 0.0 ! ! D15 D(10,1,21,15) 41.7834 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -178.8863 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 178.8863 -DE/DX = 0.0 ! ! D19 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D20 D(9,2,21,4) -158.2172 -DE/DX = 0.0 ! ! D21 D(9,2,21,5) 158.2172 -DE/DX = 0.0 ! ! D22 D(9,2,21,11) 41.7834 -DE/DX = 0.0 ! ! D23 D(9,2,21,12) 0.0 -DE/DX = 0.0 ! ! D24 D(9,2,21,13) -41.7834 -DE/DX = 0.0 ! ! D25 D(9,2,21,14) -75.2016 -DE/DX = 0.0 ! ! D26 D(9,2,21,15) 75.2016 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D28 D(2,3,4,7) -178.8863 -DE/DX = 0.0 ! ! D29 D(8,3,4,5) 178.8863 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D31 D(8,3,21,1) 158.2172 -DE/DX = 0.0 ! ! D32 D(8,3,21,5) -158.2172 -DE/DX = 0.0 ! ! D33 D(8,3,21,11) 75.2016 -DE/DX = 0.0 ! ! D34 D(8,3,21,12) 41.7834 -DE/DX = 0.0 ! ! D35 D(8,3,21,13) 0.0 -DE/DX = 0.0 ! ! D36 D(8,3,21,14) -41.7834 -DE/DX = 0.0 ! ! D37 D(8,3,21,15) -75.2016 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -178.8863 -DE/DX = 0.0 ! ! D40 D(7,4,5,1) 178.8863 -DE/DX = 0.0 ! ! D41 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! ! D42 D(7,4,21,1) -158.2172 -DE/DX = 0.0 ! ! D43 D(7,4,21,2) 158.2172 -DE/DX = 0.0 ! ! D44 D(7,4,21,11) -75.2016 -DE/DX = 0.0 ! ! D45 D(7,4,21,12) 75.2016 -DE/DX = 0.0 ! ! D46 D(7,4,21,13) 41.7834 -DE/DX = 0.0 ! ! D47 D(7,4,21,14) 0.0 -DE/DX = 0.0 ! ! D48 D(7,4,21,15) -41.7834 -DE/DX = 0.0 ! ! D49 D(6,5,21,2) -158.2172 -DE/DX = 0.0 ! ! D50 D(6,5,21,3) 158.2172 -DE/DX = 0.0 ! ! D51 D(6,5,21,11) -41.7834 -DE/DX = 0.0 ! ! D52 D(6,5,21,12) -75.2016 -DE/DX = 0.0 ! ! D53 D(6,5,21,13) 75.2016 -DE/DX = 0.0 ! ! D54 D(6,5,21,14) 41.7834 -DE/DX = 0.0 ! ! D55 D(6,5,21,15) 0.0 -DE/DX = 0.0 ! ! D56 D(15,11,12,13) 0.0 -DE/DX = 0.0 ! ! D57 D(15,11,12,19) 178.8863 -DE/DX = 0.0 ! ! D58 D(20,11,12,13) -178.8863 -DE/DX = 0.0 ! ! D59 D(20,11,12,19) 0.0 -DE/DX = 0.0 ! ! D60 D(12,11,15,14) 0.0 -DE/DX = 0.0 ! ! D61 D(12,11,15,16) -178.8863 -DE/DX = 0.0 ! ! D62 D(20,11,15,14) 178.8863 -DE/DX = 0.0 ! ! D63 D(20,11,15,16) 0.0 -DE/DX = 0.0 ! ! D64 D(20,11,21,1) 0.0 -DE/DX = 0.0 ! ! D65 D(20,11,21,2) 41.7834 -DE/DX = 0.0 ! ! D66 D(20,11,21,3) 75.2016 -DE/DX = 0.0 ! ! D67 D(20,11,21,4) -75.2016 -DE/DX = 0.0 ! ! D68 D(20,11,21,5) -41.7834 -DE/DX = 0.0 ! ! D69 D(20,11,21,13) 158.2172 -DE/DX = 0.0 ! ! D70 D(20,11,21,14) -158.2172 -DE/DX = 0.0 ! ! D71 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D72 D(11,12,13,18) 178.8863 -DE/DX = 0.0 ! ! D73 D(19,12,13,14) -178.8863 -DE/DX = 0.0 ! ! D74 D(19,12,13,18) 0.0 -DE/DX = 0.0 ! ! D75 D(19,12,21,1) -41.7834 -DE/DX = 0.0 ! ! D76 D(19,12,21,2) 0.0 -DE/DX = 0.0 ! ! D77 D(19,12,21,3) 41.7834 -DE/DX = 0.0 ! ! D78 D(19,12,21,4) 75.2016 -DE/DX = 0.0 ! ! D79 D(19,12,21,5) -75.2016 -DE/DX = 0.0 ! ! D80 D(19,12,21,14) 158.2172 -DE/DX = 0.0 ! ! D81 D(19,12,21,15) -158.2172 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D83 D(12,13,14,17) 178.8863 -DE/DX = 0.0 ! ! D84 D(18,13,14,15) -178.8863 -DE/DX = 0.0 ! ! D85 D(18,13,14,17) 0.0 -DE/DX = 0.0 ! ! D86 D(18,13,21,1) -75.2016 -DE/DX = 0.0 ! ! D87 D(18,13,21,2) -41.7834 -DE/DX = 0.0 ! ! D88 D(18,13,21,3) 0.0 -DE/DX = 0.0 ! ! D89 D(18,13,21,4) 41.7834 -DE/DX = 0.0 ! ! D90 D(18,13,21,5) 75.2016 -DE/DX = 0.0 ! ! D91 D(18,13,21,11) -158.2172 -DE/DX = 0.0 ! ! D92 D(18,13,21,15) 158.2172 -DE/DX = 0.0 ! ! D93 D(13,14,15,11) 0.0 -DE/DX = 0.0 ! ! D94 D(13,14,15,16) 178.8863 -DE/DX = 0.0 ! ! D95 D(17,14,15,11) -178.8863 -DE/DX = 0.0 ! ! D96 D(17,14,15,16) 0.0 -DE/DX = 0.0 ! ! D97 D(17,14,21,1) 75.2016 -DE/DX = 0.0 ! ! D98 D(17,14,21,2) -75.2016 -DE/DX = 0.0 ! ! D99 D(17,14,21,3) -41.7834 -DE/DX = 0.0 ! ! D100 D(17,14,21,4) 0.0 -DE/DX = 0.0 ! ! D101 D(17,14,21,5) 41.7834 -DE/DX = 0.0 ! ! D102 D(17,14,21,11) 158.2172 -DE/DX = 0.0 ! ! D103 D(17,14,21,12) -158.2172 -DE/DX = 0.0 ! ! D104 D(16,15,21,1) 41.7834 -DE/DX = 0.0 ! ! D105 D(16,15,21,2) 75.2016 -DE/DX = 0.0 ! ! D106 D(16,15,21,3) -75.2016 -DE/DX = 0.0 ! ! D107 D(16,15,21,4) -41.7834 -DE/DX = 0.0 ! ! D108 D(16,15,21,5) 0.0 -DE/DX = 0.0 ! ! D109 D(16,15,21,12) 158.2172 -DE/DX = 0.0 ! ! D110 D(16,15,21,13) -158.2172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123907D+03 0.183611D+02 0.204295D+02 aniso 0.335266D+02 0.496814D+01 0.552780D+01 xx 0.112731D+03 0.167050D+02 0.185868D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.146258D+03 0.216732D+02 0.241147D+02 zx -0.285125D-03 -0.422512D-04 -0.470108D-04 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.112732D+03 0.167051D+02 0.185870D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C10H10Fe1\BESSELMAN\04- Oct-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C10H10Fe ferrocene D5h\\0,1\C,0.0030371817,0.03697985 18,0.0022063977\C,0.003037005,0.0369798618,1.425653207\C,1.3568153139, 0.036979858,1.8655226297\C,2.1934964988,0.0369798456,0.7139300744\C,1. 3568155999,0.0369798418,-0.4376626888\H,1.6900250902,0.0200212928,-1.4 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DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 1 hours 34 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 7 minutes 53.0 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 4 09:34:39 2020.