Supporting Information 1. DFT calculations on ethylthiophene pentamer. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.02 12-Jun-2004 30-Jul-2010 ****************************************** %chk=thiophene pentamer %mem=32MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # opt freq=raman rb3lyp/6-311g(d,p) geom=connectivity ----------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- M 3-ethyl thiophene pentamer DFT -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 S 4 B4 3 A3 2 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 5 D4 0 C 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 8 B10 7 A9 2 D8 0 H 8 B11 7 A10 2 D9 0 H 8 B12 7 A11 2 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 S 14 B15 1 A14 2 D13 0 C 15 B16 14 A15 1 D14 0 H 15 B17 14 A16 1 D15 0 C 17 B18 15 A17 14 D16 0 C 19 B19 17 A18 15 D17 0 C 20 B20 19 A19 17 D18 0 S 20 B21 19 A20 17 D19 0 C 21 B22 20 A21 19 D20 0 H 21 B23 20 A22 19 D21 0 C 23 B24 21 A23 20 D22 0 C 25 B25 23 A24 21 D23 0 C 26 B26 25 A25 23 D24 0 S 26 B27 25 A26 23 D25 0 C 27 B28 26 A27 25 D26 0 H 27 B29 26 A28 25 D27 0 C 29 B30 27 A29 26 D28 0 H 31 B31 29 A30 27 D29 0 C 17 B32 15 A31 14 D30 0 C 33 B33 17 A32 15 D31 0 H 33 B34 17 A33 15 D32 0 H 33 B35 17 A34 15 D33 0 H 34 B36 33 A35 17 D34 0 H 34 B37 33 A36 17 D35 0 H 34 B38 33 A37 17 D36 0 C 23 B39 21 A38 20 D37 0 C 40 B40 23 A39 21 D38 0 H 40 B41 23 A40 21 D39 0 H 40 B42 23 A41 21 D40 0 H 41 B43 40 A42 23 D41 0 H 41 B44 40 A43 23 D42 0 H 41 B45 40 A44 23 D43 0 C 29 B46 27 A45 26 D44 0 C 47 B47 29 A46 27 D45 0 H 47 B48 29 A47 27 D46 0 H 47 B49 29 A48 27 D47 0 H 48 B50 47 A49 29 D48 0 H 48 B51 47 A50 29 D49 0 H 48 B52 47 A51 29 D50 0 C 4 B53 3 A52 2 D51 0 C 54 B54 4 A53 3 D52 0 S 54 B55 4 A54 3 D53 0 C 55 B56 54 A55 4 D54 0 C 57 B57 55 A56 54 D55 0 H 57 B58 55 A57 54 D56 0 H 58 B59 57 A58 55 D57 0 C 55 B60 54 A59 4 D58 0 C 61 B61 55 A60 54 D59 0 H 61 B62 55 A61 54 D60 0 H 61 B63 55 A62 54 D61 0 H 62 B64 61 A63 55 D62 0 H 62 B65 61 A64 55 D63 0 H 62 B66 61 A65 55 D64 0 Variables: B1 1.38039 B2 1.43054 B3 1.36252 B4 1.7286 B5 1.08306 B6 1.50901 B7 1.5386 B8 1.0957 B9 1.09211 B10 1.09353 B11 1.09334 B12 1.09267 B13 1.45708 B14 1.37302 B15 1.74922 B16 1.42545 B17 1.08318 B18 1.38003 B19 1.45848 B20 1.37233 B21 1.75017 B22 1.42646 B23 1.08326 B24 1.37923 B25 1.45978 B26 1.3714 B27 1.75407 B28 1.43039 B29 1.08333 B30 1.36763 B31 1.07879 B32 1.50971 B33 1.53894 B34 1.09066 B35 1.09569 B36 1.09345 B37 1.09279 B38 1.09312 B39 1.50968 B40 1.53883 B41 1.09078 B42 1.09583 B43 1.0935 B44 1.09283 B45 1.09308 B46 1.51059 B47 1.52975 B48 1.09675 B49 1.09676 B50 1.09246 B51 1.09354 B52 1.09351 B53 1.54 B54 1.37723 B55 1.67217 B56 1.43212 B57 1.37719 B58 1.09149 B59 1.0882 B60 1.54 B61 1.50025 B62 1.11715 B63 1.11714 B64 1.11704 B65 1.11717 B66 1.11717 A1 111.97462 A2 113.95171 A3 111.46303 A4 122.94932 A5 125.85402 A6 113.59382 A7 108.27084 A8 109.83101 A9 110.65149 A10 111.26261 A11 111.11987 A12 130.77868 A13 127.83049 A14 122.34039 A15 115.03567 A16 122.01524 A17 112.07528 A18 130.93772 A19 127.83273 A20 122.26956 A21 114.99754 A22 121.98079 A23 112.05925 A24 130.7673 A25 128.02152 A26 121.98205 A27 114.59258 A28 122.1062 A29 111.42801 A30 128.33037 A31 122.00144 A32 112.71547 A33 110.17261 A34 108.86975 A35 110.65679 A36 110.72371 A37 111.44672 A38 122.15153 A39 112.76578 A40 110.00265 A41 108.95372 A42 110.66119 A43 110.74771 A44 111.45836 A45 122.68986 A46 115.3366 A47 108.49809 A48 108.43262 A49 110.53939 A50 111.39599 A51 111.39285 A52 128.44821 A53 125.6782 A54 122.76126 A55 111.52159 A56 111.52447 A57 123.11885 A58 125.68577 A59 125.35973 A60 110.71283 A61 108.19095 A62 108.1922 A63 110.73592 A64 110.70708 A65 110.70809 D1 -0.12545 D2 0.60359 D3 -178.96235 D4 -178.85531 D5 -104.56395 D6 134.27688 D7 18.48777 D8 -178.03471 D9 -57.98737 D10 61.991 D11 178.83712 D12 -135.95075 D13 47.50041 D14 -177.25288 D15 3.70389 D16 0.09591 D17 -179.34895 D18 -132.22512 D19 52.03927 D20 -176.66082 D21 4.2025 D22 0.15789 D23 -179.12883 D24 -130.02507 D25 54.46268 D26 -176.94 D27 4.24376 D28 0.30319 D29 -178.92934 D30 177.15819 D31 -71.6663 D32 166.18725 D33 49.81926 D34 179.0989 D35 -61.00075 D36 58.94173 D37 177.36342 D38 -69.88872 D39 167.97772 D40 51.63171 D41 179.02631 D42 -61.05607 D43 58.91107 D44 -179.14926 D45 179.41968 D46 56.44592 D47 -57.68128 D48 179.92422 D49 -60.39656 D50 60.24236 D51 -179.1801 D52 180. D53 -0.00395 D54 179.96688 D55 0.03622 D56 -179.96415 D57 179.96897 D58 -0.01677 D59 -178.88578 D60 59.61465 D61 -57.38128 D62 179.99671 D63 -59.9975 D64 59.99204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3804 estimate D2E/DX2 ! ! R2 R(1,5) 1.757 estimate D2E/DX2 ! ! R3 R(1,14) 1.4571 estimate D2E/DX2 ! ! R4 R(2,3) 1.4305 estimate D2E/DX2 ! ! R5 R(2,7) 1.509 estimate D2E/DX2 ! ! R6 R(3,4) 1.3625 estimate D2E/DX2 ! ! R7 R(3,6) 1.0831 estimate D2E/DX2 ! ! R8 R(4,5) 1.7286 estimate D2E/DX2 ! ! R9 R(4,54) 1.54 estimate D2E/DX2 ! ! R10 R(7,8) 1.5386 estimate D2E/DX2 ! ! R11 R(7,9) 1.0957 estimate D2E/DX2 ! ! R12 R(7,10) 1.0921 estimate D2E/DX2 ! ! R13 R(8,11) 1.0935 estimate D2E/DX2 ! ! R14 R(8,12) 1.0933 estimate D2E/DX2 ! ! R15 R(8,13) 1.0927 estimate D2E/DX2 ! ! R16 R(14,15) 1.373 estimate D2E/DX2 ! ! R17 R(14,16) 1.7492 estimate D2E/DX2 ! ! R18 R(15,17) 1.4255 estimate D2E/DX2 ! ! R19 R(15,18) 1.0832 estimate D2E/DX2 ! ! R20 R(16,19) 1.7556 estimate D2E/DX2 ! ! R21 R(17,19) 1.38 estimate D2E/DX2 ! ! R22 R(17,33) 1.5097 estimate D2E/DX2 ! ! R23 R(19,20) 1.4585 estimate D2E/DX2 ! ! R24 R(20,21) 1.3723 estimate D2E/DX2 ! ! R25 R(20,22) 1.7502 estimate D2E/DX2 ! ! R26 R(21,23) 1.4265 estimate D2E/DX2 ! ! R27 R(21,24) 1.0833 estimate D2E/DX2 ! ! R28 R(22,25) 1.755 estimate D2E/DX2 ! ! R29 R(23,25) 1.3792 estimate D2E/DX2 ! ! R30 R(23,40) 1.5097 estimate D2E/DX2 ! ! R31 R(25,26) 1.4598 estimate D2E/DX2 ! ! R32 R(26,27) 1.3714 estimate D2E/DX2 ! ! R33 R(26,28) 1.7541 estimate D2E/DX2 ! ! R34 R(27,29) 1.4304 estimate D2E/DX2 ! ! R35 R(27,30) 1.0833 estimate D2E/DX2 ! ! R36 R(28,31) 1.734 estimate D2E/DX2 ! ! R37 R(29,31) 1.3676 estimate D2E/DX2 ! ! R38 R(29,47) 1.5106 estimate D2E/DX2 ! ! R39 R(31,32) 1.0788 estimate D2E/DX2 ! ! R40 R(33,34) 1.5389 estimate D2E/DX2 ! ! R41 R(33,35) 1.0907 estimate D2E/DX2 ! ! R42 R(33,36) 1.0957 estimate D2E/DX2 ! ! R43 R(34,37) 1.0935 estimate D2E/DX2 ! ! R44 R(34,38) 1.0928 estimate D2E/DX2 ! ! R45 R(34,39) 1.0931 estimate D2E/DX2 ! ! R46 R(40,41) 1.5388 estimate D2E/DX2 ! ! R47 R(40,42) 1.0908 estimate D2E/DX2 ! ! R48 R(40,43) 1.0958 estimate D2E/DX2 ! ! R49 R(41,44) 1.0935 estimate D2E/DX2 ! ! R50 R(41,45) 1.0928 estimate D2E/DX2 ! ! R51 R(41,46) 1.0931 estimate D2E/DX2 ! ! R52 R(47,48) 1.5297 estimate D2E/DX2 ! ! R53 R(47,49) 1.0967 estimate D2E/DX2 ! ! R54 R(47,50) 1.0968 estimate D2E/DX2 ! ! R55 R(48,51) 1.0925 estimate D2E/DX2 ! ! R56 R(48,52) 1.0935 estimate D2E/DX2 ! ! R57 R(48,53) 1.0935 estimate D2E/DX2 ! ! R58 R(54,55) 1.3772 estimate D2E/DX2 ! ! R59 R(54,56) 1.6722 estimate D2E/DX2 ! ! R60 R(55,57) 1.4321 estimate D2E/DX2 ! ! R61 R(55,61) 1.54 estimate D2E/DX2 ! ! R62 R(56,58) 1.6722 estimate D2E/DX2 ! ! R63 R(57,58) 1.3772 estimate D2E/DX2 ! ! R64 R(57,59) 1.0915 estimate D2E/DX2 ! ! R65 R(58,60) 1.0882 estimate D2E/DX2 ! ! R66 R(61,62) 1.5003 estimate D2E/DX2 ! ! R67 R(61,63) 1.1171 estimate D2E/DX2 ! ! R68 R(61,64) 1.1171 estimate D2E/DX2 ! ! R69 R(62,65) 1.117 estimate D2E/DX2 ! ! R70 R(62,66) 1.1172 estimate D2E/DX2 ! ! R71 R(62,67) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.934 estimate D2E/DX2 ! ! A2 A(2,1,14) 130.7787 estimate D2E/DX2 ! ! A3 A(5,1,14) 118.2833 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.9746 estimate D2E/DX2 ! ! A5 A(1,2,7) 125.854 estimate D2E/DX2 ! ! A6 A(3,2,7) 122.1528 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.9517 estimate D2E/DX2 ! ! A8 A(2,3,6) 122.9493 estimate D2E/DX2 ! ! A9 A(4,3,6) 123.0882 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.463 estimate D2E/DX2 ! ! A11 A(3,4,54) 128.4482 estimate D2E/DX2 ! ! A12 A(5,4,54) 120.0884 estimate D2E/DX2 ! ! A13 A(1,5,4) 91.6711 estimate D2E/DX2 ! ! A14 A(2,7,8) 113.5938 estimate D2E/DX2 ! ! A15 A(2,7,9) 108.2708 estimate D2E/DX2 ! ! A16 A(2,7,10) 109.831 estimate D2E/DX2 ! ! A17 A(8,7,9) 108.9521 estimate D2E/DX2 ! ! A18 A(8,7,10) 109.5349 estimate D2E/DX2 ! ! A19 A(9,7,10) 106.3957 estimate D2E/DX2 ! ! A20 A(7,8,11) 110.6515 estimate D2E/DX2 ! ! A21 A(7,8,12) 111.2626 estimate D2E/DX2 ! ! A22 A(7,8,13) 111.1199 estimate D2E/DX2 ! ! A23 A(11,8,12) 107.9838 estimate D2E/DX2 ! ! A24 A(11,8,13) 108.0005 estimate D2E/DX2 ! ! A25 A(12,8,13) 107.6807 estimate D2E/DX2 ! ! A26 A(1,14,15) 127.8305 estimate D2E/DX2 ! ! A27 A(1,14,16) 122.3404 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.7554 estimate D2E/DX2 ! ! A29 A(14,15,17) 115.0357 estimate D2E/DX2 ! ! A30 A(14,15,18) 122.0152 estimate D2E/DX2 ! ! A31 A(17,15,18) 122.9418 estimate D2E/DX2 ! ! A32 A(14,16,19) 92.1982 estimate D2E/DX2 ! ! A33 A(15,17,19) 112.0753 estimate D2E/DX2 ! ! A34 A(15,17,33) 122.0014 estimate D2E/DX2 ! ! A35 A(19,17,33) 125.8502 estimate D2E/DX2 ! ! A36 A(16,19,17) 110.9337 estimate D2E/DX2 ! ! A37 A(16,19,20) 118.1272 estimate D2E/DX2 ! ! A38 A(17,19,20) 130.9377 estimate D2E/DX2 ! ! A39 A(19,20,21) 127.8327 estimate D2E/DX2 ! ! A40 A(19,20,22) 122.2696 estimate D2E/DX2 ! ! A41 A(21,20,22) 109.7851 estimate D2E/DX2 ! ! A42 A(20,21,23) 114.9975 estimate D2E/DX2 ! ! A43 A(20,21,24) 121.9808 estimate D2E/DX2 ! ! A44 A(23,21,24) 123.0157 estimate D2E/DX2 ! ! A45 A(20,22,25) 92.1493 estimate D2E/DX2 ! ! A46 A(21,23,25) 112.0592 estimate D2E/DX2 ! ! A47 A(21,23,40) 122.1515 estimate D2E/DX2 ! ! A48 A(25,23,40) 125.7233 estimate D2E/DX2 ! ! A49 A(22,25,23) 111.0056 estimate D2E/DX2 ! ! A50 A(22,25,26) 118.2244 estimate D2E/DX2 ! ! A51 A(23,25,26) 130.7673 estimate D2E/DX2 ! ! A52 A(25,26,27) 128.0215 estimate D2E/DX2 ! ! A53 A(25,26,28) 121.982 estimate D2E/DX2 ! ! A54 A(27,26,28) 109.8716 estimate D2E/DX2 ! ! A55 A(26,27,29) 114.5926 estimate D2E/DX2 ! ! A56 A(26,27,30) 122.1062 estimate D2E/DX2 ! ! A57 A(29,27,30) 123.29 estimate D2E/DX2 ! ! A58 A(26,28,31) 91.6107 estimate D2E/DX2 ! ! A59 A(27,29,31) 111.428 estimate D2E/DX2 ! ! A60 A(27,29,47) 122.6899 estimate D2E/DX2 ! ! A61 A(31,29,47) 125.8796 estimate D2E/DX2 ! ! A62 A(28,31,29) 112.4838 estimate D2E/DX2 ! ! A63 A(28,31,32) 119.1838 estimate D2E/DX2 ! ! A64 A(29,31,32) 128.3304 estimate D2E/DX2 ! ! A65 A(17,33,34) 112.7155 estimate D2E/DX2 ! ! A66 A(17,33,35) 110.1726 estimate D2E/DX2 ! ! A67 A(17,33,36) 108.8698 estimate D2E/DX2 ! ! A68 A(34,33,35) 109.1196 estimate D2E/DX2 ! ! A69 A(34,33,36) 109.3289 estimate D2E/DX2 ! ! A70 A(35,33,36) 106.4366 estimate D2E/DX2 ! ! A71 A(33,34,37) 110.6568 estimate D2E/DX2 ! ! A72 A(33,34,38) 110.7237 estimate D2E/DX2 ! ! A73 A(33,34,39) 111.4467 estimate D2E/DX2 ! ! A74 A(37,34,38) 108.1456 estimate D2E/DX2 ! ! A75 A(37,34,39) 107.9714 estimate D2E/DX2 ! ! A76 A(38,34,39) 107.7658 estimate D2E/DX2 ! ! A77 A(23,40,41) 112.7658 estimate D2E/DX2 ! ! A78 A(23,40,42) 110.0027 estimate D2E/DX2 ! ! A79 A(23,40,43) 108.9537 estimate D2E/DX2 ! ! A80 A(41,40,42) 109.178 estimate D2E/DX2 ! ! A81 A(41,40,43) 109.2838 estimate D2E/DX2 ! ! A82 A(42,40,43) 106.4576 estimate D2E/DX2 ! ! A83 A(40,41,44) 110.6612 estimate D2E/DX2 ! ! A84 A(40,41,45) 110.7477 estimate D2E/DX2 ! ! A85 A(40,41,46) 111.4584 estimate D2E/DX2 ! ! A86 A(44,41,45) 108.1446 estimate D2E/DX2 ! ! A87 A(44,41,46) 107.9297 estimate D2E/DX2 ! ! A88 A(45,41,46) 107.7664 estimate D2E/DX2 ! ! A89 A(29,47,48) 115.3366 estimate D2E/DX2 ! ! A90 A(29,47,49) 108.4981 estimate D2E/DX2 ! ! A91 A(29,47,50) 108.4326 estimate D2E/DX2 ! ! A92 A(48,47,49) 109.3122 estimate D2E/DX2 ! ! A93 A(48,47,50) 109.2942 estimate D2E/DX2 ! ! A94 A(49,47,50) 105.5119 estimate D2E/DX2 ! ! A95 A(47,48,51) 110.5394 estimate D2E/DX2 ! ! A96 A(47,48,52) 111.396 estimate D2E/DX2 ! ! A97 A(47,48,53) 111.3928 estimate D2E/DX2 ! ! A98 A(51,48,52) 107.681 estimate D2E/DX2 ! ! A99 A(51,48,53) 107.6848 estimate D2E/DX2 ! ! A100 A(52,48,53) 107.9834 estimate D2E/DX2 ! ! A101 A(4,54,55) 125.6782 estimate D2E/DX2 ! ! A102 A(4,54,56) 122.7613 estimate D2E/DX2 ! ! A103 A(55,54,56) 111.5605 estimate D2E/DX2 ! ! A104 A(54,55,57) 111.5216 estimate D2E/DX2 ! ! A105 A(54,55,61) 125.3597 estimate D2E/DX2 ! ! A106 A(57,55,61) 123.1187 estimate D2E/DX2 ! ! A107 A(54,56,58) 93.835 estimate D2E/DX2 ! ! A108 A(55,57,58) 111.5245 estimate D2E/DX2 ! ! A109 A(55,57,59) 123.1189 estimate D2E/DX2 ! ! A110 A(58,57,59) 125.3567 estimate D2E/DX2 ! ! A111 A(56,58,57) 111.5584 estimate D2E/DX2 ! ! A112 A(56,58,60) 122.7558 estimate D2E/DX2 ! ! A113 A(57,58,60) 125.6858 estimate D2E/DX2 ! ! A114 A(55,61,62) 110.7128 estimate D2E/DX2 ! ! A115 A(55,61,63) 108.191 estimate D2E/DX2 ! ! A116 A(55,61,64) 108.1922 estimate D2E/DX2 ! ! A117 A(62,61,63) 110.7248 estimate D2E/DX2 ! ! A118 A(62,61,64) 110.7282 estimate D2E/DX2 ! ! A119 A(63,61,64) 108.193 estimate D2E/DX2 ! ! A120 A(61,62,65) 110.7359 estimate D2E/DX2 ! ! A121 A(61,62,66) 110.7071 estimate D2E/DX2 ! ! A122 A(61,62,67) 110.7081 estimate D2E/DX2 ! ! A123 A(65,62,66) 108.1971 estimate D2E/DX2 ! ! A124 A(65,62,67) 108.1957 estimate D2E/DX2 ! ! A125 A(66,62,67) 108.1987 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.4024 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -178.8553 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 178.8371 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 0.3842 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.6273 estimate D2E/DX2 ! ! D6 D(14,1,5,4) -178.7187 estimate D2E/DX2 ! ! D7 D(2,1,14,15) -135.9508 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 47.5004 estimate D2E/DX2 ! ! D9 D(5,1,14,15) 43.2427 estimate D2E/DX2 ! ! D10 D(5,1,14,16) -133.3062 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.1255 estimate D2E/DX2 ! ! D12 D(1,2,3,6) -178.9623 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 178.3935 estimate D2E/DX2 ! ! D14 D(7,2,3,6) -0.4434 estimate D2E/DX2 ! ! D15 D(1,2,7,8) -104.564 estimate D2E/DX2 ! ! D16 D(1,2,7,9) 134.2769 estimate D2E/DX2 ! ! D17 D(1,2,7,10) 18.4878 estimate D2E/DX2 ! ! D18 D(3,2,7,8) 77.1307 estimate D2E/DX2 ! ! D19 D(3,2,7,9) -44.0285 estimate D2E/DX2 ! ! D20 D(3,2,7,10) -159.8176 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.6036 estimate D2E/DX2 ! ! D22 D(2,3,4,54) -179.1801 estimate D2E/DX2 ! ! D23 D(6,3,4,5) 179.4387 estimate D2E/DX2 ! ! D24 D(6,3,4,54) -0.345 estimate D2E/DX2 ! ! D25 D(3,4,5,1) -0.6987 estimate D2E/DX2 ! ! D26 D(54,4,5,1) 179.1055 estimate D2E/DX2 ! ! D27 D(3,4,54,55) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,54,56) -0.004 estimate D2E/DX2 ! ! D29 D(5,4,54,55) 0.2327 estimate D2E/DX2 ! ! D30 D(5,4,54,56) -179.7713 estimate D2E/DX2 ! ! D31 D(2,7,8,11) -178.0347 estimate D2E/DX2 ! ! D32 D(2,7,8,12) -57.9874 estimate D2E/DX2 ! ! D33 D(2,7,8,13) 61.991 estimate D2E/DX2 ! ! D34 D(9,7,8,11) -57.2578 estimate D2E/DX2 ! ! D35 D(9,7,8,12) 62.7895 estimate D2E/DX2 ! ! D36 D(9,7,8,13) -177.2321 estimate D2E/DX2 ! ! D37 D(10,7,8,11) 58.7513 estimate D2E/DX2 ! ! D38 D(10,7,8,12) 178.7986 estimate D2E/DX2 ! ! D39 D(10,7,8,13) -61.223 estimate D2E/DX2 ! ! D40 D(1,14,15,17) -177.2529 estimate D2E/DX2 ! ! D41 D(1,14,15,18) 3.7039 estimate D2E/DX2 ! ! D42 D(16,14,15,17) -0.3507 estimate D2E/DX2 ! ! D43 D(16,14,15,18) -179.3939 estimate D2E/DX2 ! ! D44 D(1,14,16,19) 177.4946 estimate D2E/DX2 ! ! D45 D(15,14,16,19) 0.3904 estimate D2E/DX2 ! ! D46 D(14,15,17,19) 0.0959 estimate D2E/DX2 ! ! D47 D(14,15,17,33) 177.1582 estimate D2E/DX2 ! ! D48 D(18,15,17,19) 179.1292 estimate D2E/DX2 ! ! D49 D(18,15,17,33) -3.8085 estimate D2E/DX2 ! ! D50 D(14,16,19,17) -0.3442 estimate D2E/DX2 ! ! D51 D(14,16,19,20) 179.2757 estimate D2E/DX2 ! ! D52 D(15,17,19,16) 0.2072 estimate D2E/DX2 ! ! D53 D(15,17,19,20) -179.349 estimate D2E/DX2 ! ! D54 D(33,17,19,16) -176.7191 estimate D2E/DX2 ! ! D55 D(33,17,19,20) 3.7247 estimate D2E/DX2 ! ! D56 D(15,17,33,34) -71.6663 estimate D2E/DX2 ! ! D57 D(15,17,33,35) 166.1872 estimate D2E/DX2 ! ! D58 D(15,17,33,36) 49.8193 estimate D2E/DX2 ! ! D59 D(19,17,33,34) 104.9746 estimate D2E/DX2 ! ! D60 D(19,17,33,35) -17.1719 estimate D2E/DX2 ! ! D61 D(19,17,33,36) -133.5398 estimate D2E/DX2 ! ! D62 D(16,19,20,21) 48.2449 estimate D2E/DX2 ! ! D63 D(16,19,20,22) -127.4907 estimate D2E/DX2 ! ! D64 D(17,19,20,21) -132.2251 estimate D2E/DX2 ! ! D65 D(17,19,20,22) 52.0393 estimate D2E/DX2 ! ! D66 D(19,20,21,23) -176.6608 estimate D2E/DX2 ! ! D67 D(19,20,21,24) 4.2025 estimate D2E/DX2 ! ! D68 D(22,20,21,23) -0.4921 estimate D2E/DX2 ! ! D69 D(22,20,21,24) -179.6288 estimate D2E/DX2 ! ! D70 D(19,20,22,25) 176.9526 estimate D2E/DX2 ! ! D71 D(21,20,22,25) 0.531 estimate D2E/DX2 ! ! D72 D(20,21,23,25) 0.1579 estimate D2E/DX2 ! ! D73 D(20,21,23,40) 177.3634 estimate D2E/DX2 ! ! D74 D(24,21,23,25) 179.2846 estimate D2E/DX2 ! ! D75 D(24,21,23,40) -3.5099 estimate D2E/DX2 ! ! D76 D(20,22,25,23) -0.4528 estimate D2E/DX2 ! ! D77 D(20,22,25,26) 179.0184 estimate D2E/DX2 ! ! D78 D(21,23,25,22) 0.256 estimate D2E/DX2 ! ! D79 D(21,23,25,26) -179.1288 estimate D2E/DX2 ! ! D80 D(40,23,25,22) -176.8297 estimate D2E/DX2 ! ! D81 D(40,23,25,26) 3.7855 estimate D2E/DX2 ! ! D82 D(21,23,40,41) -69.8887 estimate D2E/DX2 ! ! D83 D(21,23,40,42) 167.9777 estimate D2E/DX2 ! ! D84 D(21,23,40,43) 51.6317 estimate D2E/DX2 ! ! D85 D(25,23,40,41) 106.9208 estimate D2E/DX2 ! ! D86 D(25,23,40,42) -15.2128 estimate D2E/DX2 ! ! D87 D(25,23,40,43) -131.5588 estimate D2E/DX2 ! ! D88 D(22,25,26,27) 50.6268 estimate D2E/DX2 ! ! D89 D(22,25,26,28) -124.8855 estimate D2E/DX2 ! ! D90 D(23,25,26,27) -130.0251 estimate D2E/DX2 ! ! D91 D(23,25,26,28) 54.4627 estimate D2E/DX2 ! ! D92 D(25,26,27,29) -176.94 estimate D2E/DX2 ! ! D93 D(25,26,27,30) 4.2438 estimate D2E/DX2 ! ! D94 D(28,26,27,29) -0.9868 estimate D2E/DX2 ! ! D95 D(28,26,27,30) -179.803 estimate D2E/DX2 ! ! D96 D(25,26,28,31) 177.3201 estimate D2E/DX2 ! ! D97 D(27,26,28,31) 1.0781 estimate D2E/DX2 ! ! D98 D(26,27,29,31) 0.3032 estimate D2E/DX2 ! ! D99 D(26,27,29,47) -179.1493 estimate D2E/DX2 ! ! D100 D(30,27,29,31) 179.1036 estimate D2E/DX2 ! ! D101 D(30,27,29,47) -0.3488 estimate D2E/DX2 ! ! D102 D(26,28,31,29) -0.9396 estimate D2E/DX2 ! ! D103 D(26,28,31,32) 178.5904 estimate D2E/DX2 ! ! D104 D(27,29,31,28) 0.5475 estimate D2E/DX2 ! ! D105 D(27,29,31,32) -178.9293 estimate D2E/DX2 ! ! D106 D(47,29,31,28) 179.9788 estimate D2E/DX2 ! ! D107 D(47,29,31,32) 0.5019 estimate D2E/DX2 ! ! D108 D(27,29,47,48) 179.4197 estimate D2E/DX2 ! ! D109 D(27,29,47,49) 56.4459 estimate D2E/DX2 ! ! D110 D(27,29,47,50) -57.6813 estimate D2E/DX2 ! ! D111 D(31,29,47,48) 0.0488 estimate D2E/DX2 ! ! D112 D(31,29,47,49) -122.925 estimate D2E/DX2 ! ! D113 D(31,29,47,50) 122.9478 estimate D2E/DX2 ! ! D114 D(17,33,34,37) 179.0989 estimate D2E/DX2 ! ! D115 D(17,33,34,38) -61.0007 estimate D2E/DX2 ! ! D116 D(17,33,34,39) 58.9417 estimate D2E/DX2 ! ! D117 D(35,33,34,37) -58.1632 estimate D2E/DX2 ! ! D118 D(35,33,34,38) 61.7371 estimate D2E/DX2 ! ! D119 D(35,33,34,39) -178.3204 estimate D2E/DX2 ! ! D120 D(36,33,34,37) 57.8743 estimate D2E/DX2 ! ! D121 D(36,33,34,38) 177.7746 estimate D2E/DX2 ! ! D122 D(36,33,34,39) -62.2829 estimate D2E/DX2 ! ! D123 D(23,40,41,44) 179.0263 estimate D2E/DX2 ! ! D124 D(23,40,41,45) -61.0561 estimate D2E/DX2 ! ! D125 D(23,40,41,46) 58.9111 estimate D2E/DX2 ! ! D126 D(42,40,41,44) -58.3771 estimate D2E/DX2 ! ! D127 D(42,40,41,45) 61.5406 estimate D2E/DX2 ! ! D128 D(42,40,41,46) -178.4923 estimate D2E/DX2 ! ! D129 D(43,40,41,44) 57.6932 estimate D2E/DX2 ! ! D130 D(43,40,41,45) 177.6108 estimate D2E/DX2 ! ! D131 D(43,40,41,46) -62.4221 estimate D2E/DX2 ! ! D132 D(29,47,48,51) 179.9242 estimate D2E/DX2 ! ! D133 D(29,47,48,52) -60.3966 estimate D2E/DX2 ! ! D134 D(29,47,48,53) 60.2424 estimate D2E/DX2 ! ! D135 D(49,47,48,51) -57.5354 estimate D2E/DX2 ! ! D136 D(49,47,48,52) 62.1438 estimate D2E/DX2 ! ! D137 D(49,47,48,53) -177.2172 estimate D2E/DX2 ! ! D138 D(50,47,48,51) 57.4843 estimate D2E/DX2 ! ! D139 D(50,47,48,52) 177.1635 estimate D2E/DX2 ! ! D140 D(50,47,48,53) -62.1976 estimate D2E/DX2 ! ! D141 D(4,54,55,57) 179.9669 estimate D2E/DX2 ! ! D142 D(4,54,55,61) -0.0168 estimate D2E/DX2 ! ! D143 D(56,54,55,57) -0.0295 estimate D2E/DX2 ! ! D144 D(56,54,55,61) 179.9868 estimate D2E/DX2 ! ! D145 D(4,54,56,58) -179.9841 estimate D2E/DX2 ! ! D146 D(55,54,56,58) 0.0124 estimate D2E/DX2 ! ! D147 D(54,55,57,58) 0.0362 estimate D2E/DX2 ! ! D148 D(54,55,57,59) -179.9641 estimate D2E/DX2 ! ! D149 D(61,55,57,58) -179.9797 estimate D2E/DX2 ! ! D150 D(61,55,57,59) 0.0199 estimate D2E/DX2 ! ! D151 D(54,55,61,62) -178.8858 estimate D2E/DX2 ! ! D152 D(54,55,61,63) 59.6146 estimate D2E/DX2 ! ! D153 D(54,55,61,64) -57.3813 estimate D2E/DX2 ! ! D154 D(57,55,61,62) 1.1324 estimate D2E/DX2 ! ! D155 D(57,55,61,63) -120.3672 estimate D2E/DX2 ! ! D156 D(57,55,61,64) 122.6369 estimate D2E/DX2 ! ! D157 D(54,56,58,57) 0.0088 estimate D2E/DX2 ! ! D158 D(54,56,58,60) -179.9872 estimate D2E/DX2 ! ! D159 D(55,57,58,56) -0.0269 estimate D2E/DX2 ! ! D160 D(55,57,58,60) 179.969 estimate D2E/DX2 ! ! D161 D(59,57,58,56) 179.9735 estimate D2E/DX2 ! ! D162 D(59,57,58,60) -0.0306 estimate D2E/DX2 ! ! D163 D(55,61,62,65) 179.9967 estimate D2E/DX2 ! ! D164 D(55,61,62,66) -59.9975 estimate D2E/DX2 ! ! D165 D(55,61,62,67) 59.992 estimate D2E/DX2 ! ! D166 D(63,61,62,65) -60.0088 estimate D2E/DX2 ! ! D167 D(63,61,62,66) 59.997 estimate D2E/DX2 ! ! D168 D(63,61,62,67) 179.9866 estimate D2E/DX2 ! ! D169 D(64,61,62,65) 59.9984 estimate D2E/DX2 ! ! D170 D(64,61,62,66) -179.9958 estimate D2E/DX2 ! ! D171 D(64,61,62,67) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 377 maximum allowed number of steps= 402. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999817 -0.510144 -0.454448 2 6 0 3.472089 -1.774073 -0.745845 3 6 0 4.898000 -1.846483 -0.656567 4 6 0 5.490979 -0.669777 -0.309874 5 16 0 4.321476 0.578500 -0.060588 6 1 0 5.456138 -2.750851 -0.865432 7 6 0 2.631545 -2.960097 -1.150730 8 6 0 2.446608 -3.995814 -0.028066 9 1 0 3.112515 -3.445658 -2.007156 10 1 0 1.653752 -2.619840 -1.498374 11 1 0 1.861213 -4.848651 -0.382730 12 1 0 3.409857 -4.371854 0.327080 13 1 0 1.924582 -3.560262 0.827338 14 6 0 1.642442 0.019480 -0.443374 15 6 0 1.201551 1.216911 -0.950294 16 16 0 0.319192 -0.813888 0.340384 17 6 0 -0.180987 1.490174 -0.736219 18 1 0 1.859039 1.890600 -1.486148 19 6 0 -0.809636 0.474103 -0.045655 20 6 0 -2.197286 0.321724 0.376690 21 6 0 -2.665276 -0.044463 1.613697 22 16 0 -3.537182 0.497215 -0.735505 23 6 0 -4.082189 -0.180942 1.705978 24 1 0 -2.001146 -0.201533 2.454954 25 6 0 -4.707487 0.085421 0.505844 26 6 0 -6.122637 0.085085 0.147627 27 6 0 -6.724735 -0.537710 -0.915550 28 16 0 -7.304489 1.034802 1.029685 29 6 0 -8.128684 -0.290507 -1.033124 30 1 0 -6.175119 -1.179361 -1.593637 31 6 0 -8.575021 0.537724 -0.040543 32 1 0 -9.580111 0.886335 0.138466 33 6 0 -0.816747 2.788341 -1.171870 34 6 0 -0.380719 3.983553 -0.306031 35 1 0 -1.903688 2.703392 -1.142182 36 1 0 -0.549236 2.980784 -2.216832 37 1 0 -0.847459 4.906881 -0.659950 38 1 0 -0.672210 3.832704 0.736305 39 1 0 0.703284 4.121933 -0.332546 40 6 0 -4.764810 -0.633413 2.974212 41 6 0 -4.504333 -2.115862 3.294351 42 1 0 -5.840138 -0.466630 2.899072 43 1 0 -4.412357 -0.015772 3.807968 44 1 0 -4.999266 -2.402031 4.226494 45 1 0 -4.885577 -2.757159 2.495809 46 1 0 -3.436030 -2.319492 3.404309 47 6 0 -8.975752 -0.899976 -2.125331 48 6 0 -10.460324 -0.533276 -2.083987 49 1 0 -8.870148 -1.990681 -2.079866 50 1 0 -8.556434 -0.604848 -3.094848 51 1 0 -10.996693 -1.013112 -2.905902 52 1 0 -10.925616 -0.858159 -1.149224 53 1 0 -10.607246 0.546328 -2.176853 54 6 0 6.991167 -0.367954 -0.136847 55 6 0 7.530058 0.849045 0.217077 56 16 0 8.178821 -1.522458 -0.366512 57 6 0 8.959002 0.789267 0.291287 58 6 0 9.428451 -0.469652 -0.011041 59 1 0 9.578823 1.647632 0.556594 60 1 0 10.474059 -0.770801 -0.025095 61 6 0 6.725489 2.130481 0.503768 62 6 0 7.643219 3.270721 0.832971 63 1 0 6.031319 1.923490 1.354237 64 1 0 6.110768 2.365624 -0.398910 65 1 0 7.060012 4.200448 1.040937 66 1 0 8.257829 3.035172 1.735660 67 1 0 8.337431 3.477316 -0.017596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2426224 0.0272040 0.0262342 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4264.1844166421 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.79602951 A.U. after 17 cycles Convg = 0.5799D-08 -V/T = 2.0025 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87733 -88.87433 -88.87391 -88.87373 -88.87360 Alpha occ. eigenvalues -- -10.21833 -10.21301 -10.21297 -10.21239 -10.21007 Alpha occ. eigenvalues -- -10.20976 -10.20922 -10.20689 -10.19682 -10.19469 Alpha occ. eigenvalues -- -10.18523 -10.18499 -10.18495 -10.18384 -10.18343 Alpha occ. eigenvalues -- -10.18321 -10.18096 -10.17588 -10.17551 -10.17546 Alpha occ. eigenvalues -- -10.17530 -10.17527 -10.17525 -10.17451 -10.17312 Alpha occ. eigenvalues -- -10.17122 -10.16650 -10.16164 -10.16143 -10.16143 Alpha occ. eigenvalues -- -7.96607 -7.96064 -7.96050 -7.96024 -7.96009 Alpha occ. eigenvalues -- -5.92878 -5.92480 -5.92360 -5.92354 -5.92328 Alpha occ. eigenvalues -- -5.92313 -5.92220 -5.91984 -5.91965 -5.91948 Alpha occ. eigenvalues -- -5.91935 -5.91653 -5.91612 -5.91597 -5.91581 Alpha occ. eigenvalues -- -0.90830 -0.90197 -0.89344 -0.88230 -0.87138 Alpha occ. eigenvalues -- -0.80177 -0.79824 -0.79385 -0.78969 -0.78701 Alpha occ. eigenvalues -- -0.77335 -0.75744 -0.73820 -0.72860 -0.72509 Alpha occ. eigenvalues -- -0.72241 -0.72107 -0.71629 -0.70181 -0.68346 Alpha occ. eigenvalues -- -0.63585 -0.63404 -0.62975 -0.62565 -0.62414 Alpha occ. eigenvalues -- -0.60945 -0.58970 -0.57659 -0.56374 -0.55146 Alpha occ. eigenvalues -- -0.54553 -0.52788 -0.52069 -0.52021 -0.51263 Alpha occ. eigenvalues -- -0.50476 -0.49352 -0.48063 -0.46304 -0.46133 Alpha occ. eigenvalues -- -0.45914 -0.45817 -0.45219 -0.44881 -0.43558 Alpha occ. eigenvalues -- -0.43470 -0.43129 -0.42264 -0.41957 -0.41732 Alpha occ. eigenvalues -- -0.41305 -0.40955 -0.40642 -0.40496 -0.40015 Alpha occ. eigenvalues -- -0.39754 -0.39625 -0.39263 -0.38933 -0.38447 Alpha occ. eigenvalues -- -0.37869 -0.37801 -0.37496 -0.37121 -0.36993 Alpha occ. eigenvalues -- -0.36620 -0.36396 -0.36134 -0.35856 -0.35609 Alpha occ. eigenvalues -- -0.35475 -0.35310 -0.35002 -0.34604 -0.34565 Alpha occ. eigenvalues -- -0.34214 -0.33928 -0.33475 -0.33395 -0.33167 Alpha occ. eigenvalues -- -0.32410 -0.28300 -0.26439 -0.25212 -0.25101 Alpha occ. eigenvalues -- -0.25066 -0.24872 -0.24755 -0.23693 -0.21405 Alpha occ. eigenvalues -- -0.19756 Alpha virt. eigenvalues -- -0.05681 -0.04320 -0.02384 -0.00435 0.00680 Alpha virt. eigenvalues -- 0.01084 0.01448 0.02068 0.02510 0.03064 Alpha virt. eigenvalues -- 0.03802 0.04207 0.04588 0.04738 0.04884 Alpha virt. eigenvalues -- 0.05335 0.05471 0.05988 0.06336 0.06482 Alpha virt. eigenvalues -- 0.06695 0.06919 0.07044 0.07336 0.07792 Alpha virt. eigenvalues -- 0.08099 0.08516 0.08859 0.09465 0.09889 Alpha virt. eigenvalues -- 0.10056 0.10237 0.10405 0.10534 0.11044 Alpha virt. eigenvalues -- 0.11094 0.11714 0.11810 0.12017 0.12329 Alpha virt. eigenvalues -- 0.12542 0.12728 0.13003 0.13129 0.13719 Alpha virt. eigenvalues -- 0.13842 0.14171 0.14295 0.14594 0.14942 Alpha virt. eigenvalues -- 0.15241 0.15816 0.16545 0.16999 0.18071 Alpha virt. eigenvalues -- 0.18176 0.18520 0.19373 0.19632 0.19912 Alpha virt. eigenvalues -- 0.20343 0.20898 0.21071 0.21516 0.22003 Alpha virt. eigenvalues -- 0.22246 0.22900 0.23167 0.23425 0.24049 Alpha virt. eigenvalues -- 0.24386 0.24516 0.25196 0.25647 0.25848 Alpha virt. eigenvalues -- 0.26481 0.26924 0.27147 0.27884 0.28745 Alpha virt. eigenvalues -- 0.28830 0.29496 0.29763 0.29826 0.30062 Alpha virt. eigenvalues -- 0.30257 0.30328 0.30729 0.30979 0.31310 Alpha virt. eigenvalues -- 0.31515 0.32691 0.32816 0.33080 0.33577 Alpha virt. eigenvalues -- 0.34028 0.34586 0.34698 0.35153 0.35817 Alpha virt. eigenvalues -- 0.35983 0.36640 0.36845 0.37414 0.37691 Alpha virt. eigenvalues -- 0.37945 0.38232 0.38494 0.39063 0.39326 Alpha virt. eigenvalues -- 0.39913 0.40314 0.40626 0.40690 0.41116 Alpha virt. eigenvalues -- 0.41736 0.42050 0.42406 0.43177 0.43407 Alpha virt. eigenvalues -- 0.43664 0.44245 0.44924 0.45145 0.45424 Alpha virt. eigenvalues -- 0.46125 0.46390 0.46653 0.47344 0.47649 Alpha virt. eigenvalues -- 0.47906 0.48037 0.48450 0.48966 0.49334 Alpha virt. eigenvalues -- 0.49668 0.50321 0.51025 0.51408 0.51662 Alpha virt. eigenvalues -- 0.52458 0.52774 0.53204 0.53486 0.53636 Alpha virt. eigenvalues -- 0.53989 0.54176 0.54481 0.54598 0.54689 Alpha virt. eigenvalues -- 0.55047 0.55958 0.56382 0.56501 0.56629 Alpha virt. eigenvalues -- 0.56645 0.56992 0.57426 0.57662 0.57771 Alpha virt. eigenvalues -- 0.58175 0.58509 0.58699 0.58841 0.59141 Alpha virt. eigenvalues -- 0.59218 0.59326 0.59631 0.59802 0.59993 Alpha virt. eigenvalues -- 0.60179 0.60328 0.60668 0.61058 0.61476 Alpha virt. eigenvalues -- 0.61548 0.61721 0.62239 0.62294 0.62510 Alpha virt. eigenvalues -- 0.62581 0.62848 0.63102 0.63402 0.63607 Alpha virt. eigenvalues -- 0.63822 0.64392 0.64670 0.65393 0.65473 Alpha virt. eigenvalues -- 0.65769 0.66022 0.66232 0.66963 0.67015 Alpha virt. eigenvalues -- 0.67506 0.67896 0.68776 0.68964 0.69746 Alpha virt. eigenvalues -- 0.69848 0.70091 0.70583 0.70826 0.72152 Alpha virt. eigenvalues -- 0.72355 0.72883 0.73434 0.73837 0.74249 Alpha virt. eigenvalues -- 0.75031 0.75306 0.75985 0.77126 0.77599 Alpha virt. eigenvalues -- 0.78482 0.78928 0.79369 0.79667 0.79997 Alpha virt. eigenvalues -- 0.80878 0.81063 0.81329 0.82420 0.82732 Alpha virt. eigenvalues -- 0.83185 0.83481 0.84008 0.84586 0.85155 Alpha virt. eigenvalues -- 0.85332 0.86318 0.86506 0.87036 0.87881 Alpha virt. eigenvalues -- 0.87971 0.88316 0.88813 0.89112 0.89963 Alpha virt. eigenvalues -- 0.90301 0.90930 0.91568 0.92057 0.92412 Alpha virt. eigenvalues -- 0.93014 0.93274 0.93517 0.94305 0.94320 Alpha virt. eigenvalues -- 0.94956 0.95325 0.95682 0.96054 0.96539 Alpha virt. eigenvalues -- 0.96852 0.97162 0.98072 0.98875 0.99464 Alpha virt. eigenvalues -- 0.99623 1.01260 1.02671 1.03371 1.03550 Alpha virt. eigenvalues -- 1.04432 1.05335 1.05946 1.06910 1.07065 Alpha virt. eigenvalues -- 1.08142 1.08256 1.08789 1.09034 1.10092 Alpha virt. eigenvalues -- 1.10436 1.10773 1.11463 1.11896 1.12786 Alpha virt. eigenvalues -- 1.13407 1.14106 1.15746 1.16564 1.17039 Alpha virt. eigenvalues -- 1.17494 1.18382 1.18991 1.19563 1.20129 Alpha virt. eigenvalues -- 1.20448 1.21327 1.22282 1.23780 1.24113 Alpha virt. eigenvalues -- 1.24488 1.24753 1.25275 1.26632 1.27489 Alpha virt. eigenvalues -- 1.28199 1.29131 1.29337 1.31259 1.32574 Alpha virt. eigenvalues -- 1.33544 1.35019 1.35851 1.36481 1.38870 Alpha virt. eigenvalues -- 1.39654 1.40615 1.40961 1.41737 1.42029 Alpha virt. eigenvalues -- 1.42589 1.43021 1.43702 1.43918 1.44531 Alpha virt. eigenvalues -- 1.44860 1.45445 1.45633 1.45824 1.45994 Alpha virt. eigenvalues -- 1.46192 1.46229 1.46616 1.46742 1.46973 Alpha virt. eigenvalues -- 1.47218 1.47885 1.48246 1.48763 1.49274 Alpha virt. eigenvalues -- 1.49875 1.50653 1.51490 1.51631 1.51689 Alpha virt. eigenvalues -- 1.52383 1.52728 1.52791 1.53245 1.53752 Alpha virt. eigenvalues -- 1.54232 1.54581 1.55140 1.55388 1.55744 Alpha virt. eigenvalues -- 1.56437 1.56695 1.56988 1.57489 1.57806 Alpha virt. eigenvalues -- 1.58121 1.58452 1.58827 1.59005 1.59081 Alpha virt. eigenvalues -- 1.59585 1.59922 1.60185 1.60806 1.61378 Alpha virt. eigenvalues -- 1.61762 1.62204 1.62763 1.62905 1.63415 Alpha virt. eigenvalues -- 1.63670 1.64098 1.65649 1.65889 1.66458 Alpha virt. eigenvalues -- 1.66778 1.67600 1.68154 1.68752 1.69184 Alpha virt. eigenvalues -- 1.69396 1.69719 1.69778 1.70115 1.70472 Alpha virt. eigenvalues -- 1.70743 1.71450 1.72101 1.72657 1.73030 Alpha virt. eigenvalues -- 1.74230 1.74633 1.74727 1.75744 1.75956 Alpha virt. eigenvalues -- 1.76423 1.76530 1.76652 1.76893 1.77305 Alpha virt. eigenvalues -- 1.78295 1.79089 1.79462 1.79825 1.80321 Alpha virt. eigenvalues -- 1.80711 1.81255 1.82071 1.82612 1.82733 Alpha virt. eigenvalues -- 1.84170 1.84677 1.85712 1.85982 1.86063 Alpha virt. eigenvalues -- 1.87528 1.88264 1.88753 1.89596 1.90635 Alpha virt. eigenvalues -- 1.90969 1.91481 1.91840 1.93500 1.93646 Alpha virt. eigenvalues -- 1.94050 1.94577 1.95287 1.96413 1.97126 Alpha virt. eigenvalues -- 1.97197 1.98242 1.98669 1.98931 1.99634 Alpha virt. eigenvalues -- 2.00020 2.01275 2.01748 2.02098 2.02455 Alpha virt. eigenvalues -- 2.03698 2.04004 2.04348 2.04630 2.05575 Alpha virt. eigenvalues -- 2.05955 2.06424 2.06515 2.07108 2.07410 Alpha virt. eigenvalues -- 2.07780 2.08292 2.08823 2.09750 2.10098 Alpha virt. eigenvalues -- 2.10996 2.11148 2.11710 2.12678 2.12983 Alpha virt. eigenvalues -- 2.13759 2.14071 2.14400 2.15182 2.15577 Alpha virt. eigenvalues -- 2.15977 2.16569 2.17429 2.18052 2.18523 Alpha virt. eigenvalues -- 2.18603 2.19404 2.20766 2.21427 2.22382 Alpha virt. eigenvalues -- 2.24312 2.25107 2.25739 2.26478 2.27537 Alpha virt. eigenvalues -- 2.27863 2.28901 2.29785 2.29956 2.30911 Alpha virt. eigenvalues -- 2.31853 2.32374 2.33030 2.33763 2.34709 Alpha virt. eigenvalues -- 2.35462 2.36069 2.37022 2.37409 2.39256 Alpha virt. eigenvalues -- 2.39944 2.40514 2.40931 2.41159 2.41743 Alpha virt. eigenvalues -- 2.42293 2.42799 2.43361 2.43923 2.44668 Alpha virt. eigenvalues -- 2.46342 2.46521 2.47525 2.48226 2.48470 Alpha virt. eigenvalues -- 2.49248 2.49529 2.50449 2.51044 2.51473 Alpha virt. eigenvalues -- 2.51856 2.52575 2.52966 2.53284 2.54785 Alpha virt. eigenvalues -- 2.55233 2.56006 2.56247 2.56610 2.57368 Alpha virt. eigenvalues -- 2.57977 2.58237 2.58616 2.59174 2.59214 Alpha virt. eigenvalues -- 2.59385 2.59741 2.60461 2.60912 2.61632 Alpha virt. eigenvalues -- 2.61979 2.62741 2.63102 2.63252 2.63464 Alpha virt. eigenvalues -- 2.64781 2.64894 2.65517 2.65585 2.66557 Alpha virt. eigenvalues -- 2.67622 2.67960 2.68352 2.69112 2.69792 Alpha virt. eigenvalues -- 2.70238 2.70490 2.71394 2.71785 2.72484 Alpha virt. eigenvalues -- 2.72742 2.74200 2.74606 2.75057 2.76272 Alpha virt. eigenvalues -- 2.77144 2.77438 2.78281 2.79413 2.79930 Alpha virt. eigenvalues -- 2.80839 2.82033 2.82302 2.83027 2.83709 Alpha virt. eigenvalues -- 2.85259 2.85557 2.88122 2.88434 2.91345 Alpha virt. eigenvalues -- 2.91774 2.92216 2.92852 2.93113 2.94260 Alpha virt. eigenvalues -- 2.94957 2.96199 2.97356 2.97586 2.98312 Alpha virt. eigenvalues -- 2.99701 3.00456 3.01272 3.03112 3.03377 Alpha virt. eigenvalues -- 3.03836 3.08750 3.09838 3.11724 3.12217 Alpha virt. eigenvalues -- 3.12624 3.13356 3.14440 3.16907 3.17553 Alpha virt. eigenvalues -- 3.18967 3.21590 3.23207 3.24412 3.26297 Alpha virt. eigenvalues -- 3.27752 3.29180 3.29649 3.30342 3.31952 Alpha virt. eigenvalues -- 3.33021 3.34972 3.36310 3.37250 3.39674 Alpha virt. eigenvalues -- 3.40466 3.40810 3.43060 3.43457 3.46192 Alpha virt. eigenvalues -- 3.49593 3.61909 3.65847 3.66192 3.67274 Alpha virt. eigenvalues -- 3.68719 3.75159 3.75987 3.77225 3.79031 Alpha virt. eigenvalues -- 3.79778 3.79837 3.80066 3.80160 3.80220 Alpha virt. eigenvalues -- 3.80269 3.80446 3.80541 3.83219 3.83296 Alpha virt. eigenvalues -- 3.83561 3.90364 3.92390 3.97578 4.03258 Alpha virt. eigenvalues -- 4.06016 4.08523 4.14416 4.18931 4.19071 Alpha virt. eigenvalues -- 4.19683 4.23441 4.27691 4.30847 4.33036 Alpha virt. eigenvalues -- 4.38218 4.40420 4.42448 4.47261 4.55264 Alpha virt. eigenvalues -- 4.65831 7.81473 7.82036 7.82292 7.83258 Alpha virt. eigenvalues -- 7.87902 17.19363 17.21246 17.22161 17.23039 Alpha virt. eigenvalues -- 17.24722 17.41817 17.44594 17.46562 17.48686 Alpha virt. eigenvalues -- 17.48930 17.49754 17.50665 17.53353 17.57103 Alpha virt. eigenvalues -- 17.59235 23.40650 23.46923 23.54062 23.59827 Alpha virt. eigenvalues -- 23.65847 23.74201 23.75920 23.78049 23.80082 Alpha virt. eigenvalues -- 23.81303 23.85263 23.86046 23.86591 23.86883 Alpha virt. eigenvalues -- 23.86954 23.88861 23.93813 23.94411 23.94628 Alpha virt. eigenvalues -- 23.94867 24.05779 24.06275 24.07721 24.09243 Alpha virt. eigenvalues -- 24.11705 24.11829 24.12846 24.13622 24.14175 Alpha virt. eigenvalues -- 24.15064 188.93463 188.94227 188.94489 188.95740 Alpha virt. eigenvalues -- 189.00469 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.281871 2 C 0.004395 3 C -0.031837 4 C -0.212179 5 S 0.363300 6 H 0.091929 7 C -0.228616 8 C -0.272356 9 H 0.119184 10 H 0.132885 11 H 0.107520 12 H 0.104956 13 H 0.112162 14 C -0.229471 15 C -0.020163 16 S 0.316356 17 C -0.024567 18 H 0.097514 19 C -0.238352 20 C -0.232708 21 C -0.015224 22 S 0.298527 23 C -0.023202 24 H 0.099987 25 C -0.207319 26 C -0.249744 27 C -0.023079 28 S 0.274106 29 C -0.065681 30 H 0.098976 31 C -0.265875 32 H 0.122451 33 C -0.195634 34 C -0.280510 35 H 0.120893 36 H 0.119765 37 H 0.107152 38 H 0.114560 39 H 0.104113 40 C -0.194281 41 C -0.281629 42 H 0.120174 43 H 0.120232 44 H 0.106650 45 H 0.113625 46 H 0.105652 47 C -0.176177 48 C -0.323271 49 H 0.123089 50 H 0.123822 51 H 0.111559 52 H 0.112602 53 H 0.113290 54 C -0.214416 55 C -0.024065 56 S 0.331480 57 C -0.066190 58 C -0.300175 59 H 0.098477 60 H 0.125621 61 C -0.242386 62 C -0.324597 63 H 0.148121 64 H 0.145339 65 H 0.109590 66 H 0.112569 67 H 0.112955 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.281871 2 C 0.004395 3 C 0.060091 4 C -0.212179 5 S 0.363300 6 H 0.000000 7 C 0.023453 8 C 0.052281 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.229471 15 C 0.077351 16 S 0.316356 17 C -0.024567 18 H 0.000000 19 C -0.238352 20 C -0.232708 21 C 0.084764 22 S 0.298527 23 C -0.023202 24 H 0.000000 25 C -0.207319 26 C -0.249744 27 C 0.075897 28 S 0.274106 29 C -0.065681 30 H 0.000000 31 C -0.143424 32 H 0.000000 33 C 0.045024 34 C 0.045314 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.046126 41 C 0.044297 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.070734 48 C 0.014180 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.214416 55 C -0.024065 56 S 0.331480 57 C 0.032287 58 C -0.174554 59 H 0.000000 60 H 0.000000 61 C 0.051074 62 C 0.010517 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 39077.2275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3203 Y= 0.0436 Z= -0.3443 Tot= 0.4723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.9701 YY= -239.1148 ZZ= -244.5223 XY= 7.4955 XZ= 4.5414 YZ= 1.7379 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8989 YY= -7.2457 ZZ= -12.6532 XY= 7.4955 XZ= 4.5414 YZ= 1.7379 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4685 YYY= -4.7324 ZZZ= 10.6679 XYY= 39.2822 XXY= -1.2862 XXZ= -32.9858 XZZ= -52.7357 YZZ= -2.8139 YYZ= -16.0011 XYZ= 2.8554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43032.7647 YYYY= -4287.9918 ZZZZ= -2275.8860 XXXY= 220.6528 XXXZ= 626.3351 YYYX= -30.9133 YYYZ= 17.7424 ZZZX= 11.6853 ZZZY= -3.4747 XXYY= -8635.9159 XXZZ= -8481.2126 YYZZ= -1101.7570 XXYZ= 223.7598 YYXZ= -9.2368 ZZXY= 51.1888 N-N= 4.264184416642D+03 E-N=-1.595900284784D+04 KE= 3.145813948101D+03 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001500560 -0.000005278 0.000694911 2 6 0.001542750 0.000107807 0.001678740 3 6 -0.008403007 0.000043587 0.002166054 4 6 0.054642737 -0.000759610 0.010025858 5 16 -0.016096374 0.000260648 -0.003177282 6 1 -0.000204473 -0.000027737 -0.000007679 7 6 0.000202985 -0.000031499 0.000158934 8 6 0.000052912 0.000094951 0.000053545 9 1 -0.000000181 0.000006128 0.000008766 10 1 0.000038423 0.000040548 -0.000025579 11 1 0.000012725 -0.000029863 -0.000036197 12 1 -0.000012652 -0.000034324 -0.000028395 13 1 -0.000006262 0.000013898 -0.000000629 14 6 0.001075483 -0.000052790 0.001028269 15 6 0.000002951 0.000027123 -0.000520317 16 16 -0.000066548 0.000108891 -0.000013070 17 6 0.000133875 -0.000006614 0.000049216 18 1 -0.000048946 -0.000064893 -0.000051351 19 6 -0.000184783 -0.000029112 -0.000163309 20 6 0.000011951 -0.000030157 0.000058221 21 6 0.000019526 0.000004021 0.000017299 22 16 -0.000046381 -0.000007249 -0.000083566 23 6 -0.000038203 -0.000034464 -0.000001457 24 1 -0.000012399 -0.000003677 0.000026574 25 6 -0.000034490 -0.000018502 -0.000008356 26 6 0.000026171 -0.000053335 -0.000002983 27 6 -0.000003825 0.000014375 -0.000012192 28 16 -0.000013960 0.000051388 -0.000023145 29 6 0.000039642 0.000000051 0.000040965 30 1 0.000008159 -0.000006085 -0.000008943 31 6 -0.000000717 0.000040672 0.000025741 32 1 -0.000016635 0.000003572 -0.000030750 33 6 -0.000021650 0.000058107 0.000023945 34 6 -0.000045823 -0.000000989 0.000014432 35 1 0.000006797 0.000002506 -0.000029134 36 1 -0.000013309 -0.000032507 -0.000027642 37 1 0.000008820 -0.000002496 -0.000015972 38 1 -0.000008785 0.000011716 -0.000022700 39 1 0.000009860 -0.000017669 0.000017299 40 6 0.000029148 0.000058742 0.000089902 41 6 -0.000006758 0.000014187 -0.000024528 42 1 0.000018667 -0.000058833 -0.000029029 43 1 0.000011250 0.000003558 -0.000007957 44 1 -0.000002436 -0.000014642 -0.000013932 45 1 0.000022589 0.000006058 0.000011739 46 1 -0.000009697 0.000001981 -0.000009047 47 6 -0.000126839 -0.000079357 -0.000033080 48 6 0.000037098 0.000026227 -0.000017519 49 1 -0.000009811 0.000004576 -0.000001112 50 1 0.000005427 0.000020839 0.000006356 51 1 -0.000002643 -0.000009788 -0.000000659 52 1 -0.000000676 -0.000009964 0.000010767 53 1 0.000057591 0.000025377 0.000029837 54 6 -0.060004285 0.000940624 -0.038685623 55 6 0.008114518 0.000113001 -0.016831873 56 16 -0.013297383 -0.000226545 0.048424821 57 6 -0.005361628 -0.000020159 0.001523780 58 6 0.036183214 -0.000191644 -0.018030216 59 1 -0.005017311 -0.000084931 0.008782439 60 1 -0.007438424 0.000114209 -0.000157536 61 6 -0.009219296 0.000203055 0.021163527 62 6 0.018774374 -0.000418693 -0.020414121 63 1 0.006796433 -0.012901339 -0.000198612 64 1 0.008151990 0.012551821 -0.000134534 65 1 0.004745390 -0.000160146 0.013752091 66 1 -0.007146974 -0.011816206 -0.005658485 67 1 -0.006359332 0.012266855 -0.005345520 ------------------------------------------------------------------- Cartesian Forces: Max 0.060004285 RMS 0.008817449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037276886 RMS 0.005233502 Search for a local minimum. Step number 1 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00251 0.00252 0.00255 Eigenvalues --- 0.00372 0.00626 0.00638 0.00638 0.00647 Eigenvalues --- 0.00763 0.01229 0.01298 0.01309 0.01315 Eigenvalues --- 0.01316 0.01317 0.01334 0.01350 0.01362 Eigenvalues --- 0.01408 0.01623 0.01626 0.01662 0.01675 Eigenvalues --- 0.01676 0.01679 0.01712 0.01770 0.01771 Eigenvalues --- 0.01798 0.01969 0.02025 0.02073 0.02073 Eigenvalues --- 0.02076 0.02104 0.02146 0.02153 0.02154 Eigenvalues --- 0.02205 0.02214 0.02246 0.02292 0.03788 Eigenvalues --- 0.03933 0.04017 0.04020 0.04411 0.05330 Eigenvalues --- 0.05348 0.05369 0.05371 0.05419 0.05420 Eigenvalues --- 0.05423 0.05450 0.05471 0.05491 0.05493 Eigenvalues --- 0.05513 0.05564 0.05838 0.05841 0.09072 Eigenvalues --- 0.09372 0.09381 0.09527 0.09846 0.12594 Eigenvalues --- 0.12853 0.12858 0.12949 0.13148 0.15996 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21935 0.21937 0.21953 0.21954 Eigenvalues --- 0.21955 0.22563 0.23461 0.23586 0.23587 Eigenvalues --- 0.23605 0.23772 0.24768 0.24933 0.24939 Eigenvalues --- 0.24951 0.24956 0.24961 0.24987 0.24990 Eigenvalues --- 0.24991 0.24998 0.24998 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28613 0.28623 0.28643 0.29333 Eigenvalues --- 0.29447 0.29455 0.29505 0.29626 0.30009 Eigenvalues --- 0.30093 0.31291 0.31331 0.31380 0.31383 Eigenvalues --- 0.31451 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31866 0.31989 0.32351 0.34043 0.34044 Eigenvalues --- 0.34147 0.34162 0.34163 0.34407 0.34408 Eigenvalues --- 0.34411 0.34411 0.34417 0.34430 0.34454 Eigenvalues --- 0.34459 0.34488 0.34492 0.34506 0.34529 Eigenvalues --- 0.34570 0.34641 0.34723 0.34737 0.35021 Eigenvalues --- 0.35595 0.35603 0.35612 0.35627 0.36141 Eigenvalues --- 0.36991 0.37155 0.37332 0.37564 0.37718 Eigenvalues --- 0.39811 0.39830 0.40218 0.40336 0.40471 Eigenvalues --- 0.46383 0.46464 0.46504 0.46668 0.47451 Eigenvalues --- 0.49239 0.49401 0.49533 0.50630 0.50918 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.16786574D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.16667104 RMS(Int)= 0.00533915 Iteration 2 RMS(Cart)= 0.04049603 RMS(Int)= 0.00028477 Iteration 3 RMS(Cart)= 0.00080943 RMS(Int)= 0.00010440 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00010440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60856 -0.00206 0.00000 -0.00453 -0.00460 2.60395 R2 3.32025 -0.00014 0.00000 -0.00094 -0.00100 3.31925 R3 2.75349 -0.00081 0.00000 -0.00183 -0.00183 2.75166 R4 2.70332 -0.00274 0.00000 -0.00606 -0.00606 2.69727 R5 2.85161 -0.00016 0.00000 -0.00043 -0.00043 2.85118 R6 2.57479 0.00937 0.00000 0.01603 0.01611 2.59089 R7 2.04669 -0.00005 0.00000 -0.00011 -0.00011 2.04658 R8 3.26659 0.01020 0.00000 0.02724 0.02730 3.29389 R9 2.91018 -0.03235 0.00000 -0.09335 -0.09335 2.81683 R10 2.90753 0.00003 0.00000 0.00009 0.00009 2.90762 R11 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R12 2.06379 -0.00003 0.00000 -0.00008 -0.00008 2.06372 R13 2.06647 -0.00003 0.00000 -0.00007 -0.00007 2.06640 R14 2.06611 -0.00004 0.00000 -0.00009 -0.00009 2.06602 R15 2.06485 0.00001 0.00000 0.00003 0.00003 2.06488 R16 2.59464 0.00056 0.00000 0.00099 0.00099 2.59563 R17 3.30555 0.00018 0.00000 0.00052 0.00052 3.30607 R18 2.69371 0.00004 0.00000 0.00009 0.00009 2.69381 R19 2.04692 0.00002 0.00000 0.00006 0.00006 2.04698 R20 3.31764 0.00015 0.00000 0.00036 0.00036 3.31800 R21 2.60788 0.00000 0.00000 -0.00003 -0.00003 2.60785 R22 2.85293 0.00004 0.00000 0.00010 0.00010 2.85304 R23 2.75613 0.00001 0.00000 0.00002 0.00002 2.75615 R24 2.59333 -0.00003 0.00000 -0.00006 -0.00006 2.59327 R25 3.30734 0.00010 0.00000 0.00028 0.00028 3.30762 R26 2.69562 -0.00003 0.00000 -0.00008 -0.00008 2.69554 R27 2.04707 -0.00001 0.00000 -0.00002 -0.00002 2.04705 R28 3.31653 0.00002 0.00000 0.00007 0.00007 3.31660 R29 2.60636 -0.00001 0.00000 -0.00001 -0.00001 2.60635 R30 2.85287 -0.00002 0.00000 -0.00004 -0.00004 2.85283 R31 2.75859 0.00000 0.00000 0.00000 0.00000 2.75860 R32 2.59157 0.00002 0.00000 0.00004 0.00004 2.59161 R33 3.31471 0.00003 0.00000 0.00008 0.00008 3.31479 R34 2.70304 0.00002 0.00000 0.00004 0.00004 2.70308 R35 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R36 3.27677 -0.00002 0.00000 -0.00005 -0.00005 3.27672 R37 2.58444 0.00003 0.00000 0.00006 0.00006 2.58449 R38 2.85461 0.00005 0.00000 0.00013 0.00013 2.85474 R39 2.03861 0.00003 0.00000 0.00008 0.00008 2.03869 R40 2.90817 -0.00002 0.00000 -0.00007 -0.00007 2.90810 R41 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R42 2.07056 0.00003 0.00000 0.00007 0.00007 2.07063 R43 2.06633 0.00001 0.00000 0.00003 0.00003 2.06636 R44 2.06507 0.00001 0.00000 0.00004 0.00004 2.06511 R45 2.06570 0.00002 0.00000 0.00004 0.00004 2.06574 R46 2.90796 -0.00004 0.00000 -0.00010 -0.00010 2.90786 R47 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R48 2.07083 0.00001 0.00000 0.00003 0.00003 2.07086 R49 2.06641 -0.00001 0.00000 -0.00003 -0.00003 2.06639 R50 2.06515 -0.00001 0.00000 -0.00003 -0.00003 2.06512 R51 2.06562 -0.00001 0.00000 -0.00003 -0.00003 2.06559 R52 2.89081 -0.00009 0.00000 -0.00025 -0.00025 2.89055 R53 2.07255 0.00000 0.00000 0.00001 0.00001 2.07256 R54 2.07258 -0.00002 0.00000 -0.00004 -0.00004 2.07254 R55 2.06446 0.00001 0.00000 0.00002 0.00002 2.06448 R56 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 R57 2.06643 -0.00003 0.00000 -0.00007 -0.00007 2.06636 R58 2.60258 0.02313 0.00000 0.04196 0.04198 2.64456 R59 3.15994 0.03559 0.00000 0.08020 0.08021 3.24015 R60 2.70631 0.00091 0.00000 -0.00018 -0.00018 2.70613 R61 2.91018 -0.00623 0.00000 -0.01798 -0.01798 2.89220 R62 3.16005 0.02188 0.00000 0.04620 0.04619 3.20623 R63 2.60252 -0.00650 0.00000 -0.01441 -0.01443 2.58809 R64 2.06262 -0.00916 0.00000 -0.02216 -0.02216 2.04046 R65 2.05641 -0.00613 0.00000 -0.01467 -0.01467 2.04174 R66 2.83506 0.01789 0.00000 0.04605 0.04605 2.88111 R67 2.11110 -0.01419 0.00000 -0.03704 -0.03704 2.07406 R68 2.11109 -0.01459 0.00000 -0.03807 -0.03807 2.07302 R69 2.11090 -0.01442 0.00000 -0.03763 -0.03763 2.07326 R70 2.11115 -0.01465 0.00000 -0.03824 -0.03824 2.07291 R71 2.11115 -0.01457 0.00000 -0.03803 -0.03803 2.07312 A1 1.93616 -0.00005 0.00000 -0.00302 -0.00316 1.93301 A2 2.28252 0.00056 0.00000 0.00323 0.00330 2.28582 A3 2.06443 -0.00050 0.00000 -0.00020 -0.00013 2.06430 A4 1.95433 0.00061 0.00000 -0.00076 -0.00083 1.95349 A5 2.19657 0.00007 0.00000 0.00160 0.00164 2.19821 A6 2.13197 -0.00068 0.00000 -0.00082 -0.00078 2.13119 A7 1.98883 0.00626 0.00000 0.02287 0.02294 2.01177 A8 2.14587 -0.00333 0.00000 -0.01239 -0.01243 2.13344 A9 2.14829 -0.00293 0.00000 -0.01045 -0.01049 2.13780 A10 1.94540 -0.01085 0.00000 -0.03309 -0.03295 1.91244 A11 2.24184 -0.01827 0.00000 -0.06035 -0.06042 2.18142 A12 2.09594 0.02912 0.00000 0.09345 0.09338 2.18932 A13 1.59996 0.00404 0.00000 0.01399 0.01399 1.61396 A14 1.98259 -0.00009 0.00000 -0.00040 -0.00040 1.98219 A15 1.88968 0.00005 0.00000 0.00021 0.00021 1.88989 A16 1.91691 0.00000 0.00000 -0.00012 -0.00012 1.91679 A17 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A18 1.91174 0.00004 0.00000 0.00016 0.00016 1.91190 A19 1.85696 0.00001 0.00000 0.00021 0.00021 1.85716 A20 1.93123 -0.00005 0.00000 -0.00023 -0.00023 1.93100 A21 1.94190 -0.00003 0.00000 -0.00015 -0.00015 1.94175 A22 1.93941 0.00003 0.00000 0.00015 0.00015 1.93955 A23 1.88467 0.00004 0.00000 0.00016 0.00016 1.88484 A24 1.88497 0.00001 0.00000 0.00003 0.00003 1.88499 A25 1.87938 0.00001 0.00000 0.00005 0.00005 1.87944 A26 2.23106 0.00015 0.00000 0.00040 0.00040 2.23146 A27 2.13524 0.00009 0.00000 0.00022 0.00022 2.13546 A28 1.91559 -0.00024 0.00000 -0.00070 -0.00070 1.91489 A29 2.00775 0.00005 0.00000 0.00027 0.00027 2.00802 A30 2.12957 0.00006 0.00000 0.00026 0.00026 2.12983 A31 2.14574 -0.00011 0.00000 -0.00054 -0.00054 2.14520 A32 1.60916 0.00015 0.00000 0.00044 0.00045 1.60961 A33 1.95608 0.00008 0.00000 0.00022 0.00022 1.95630 A34 2.12933 0.00005 0.00000 0.00019 0.00019 2.12951 A35 2.19650 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-0.00024 2.12874 A54 1.91762 0.00001 0.00000 0.00005 0.00005 1.91767 A55 2.00002 -0.00001 0.00000 -0.00004 -0.00004 1.99997 A56 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A57 2.15182 0.00001 0.00000 0.00005 0.00005 2.15186 A58 1.59891 -0.00001 0.00000 -0.00005 -0.00005 1.59886 A59 1.94479 -0.00001 0.00000 -0.00002 -0.00002 1.94477 A60 2.14134 0.00011 0.00000 0.00034 0.00034 2.14169 A61 2.19701 -0.00010 0.00000 -0.00032 -0.00032 2.19669 A62 1.96321 0.00002 0.00000 0.00006 0.00006 1.96328 A63 2.08015 -0.00002 0.00000 -0.00006 -0.00006 2.08009 A64 2.23979 0.00000 0.00000 0.00000 0.00000 2.23979 A65 1.96726 0.00003 0.00000 0.00012 0.00012 1.96737 A66 1.92287 0.00001 0.00000 0.00010 0.00010 1.92298 A67 1.90014 0.00001 0.00000 0.00012 0.00012 1.90026 A68 1.90450 -0.00002 0.00000 -0.00015 -0.00015 1.90434 A69 1.90815 -0.00002 0.00000 -0.00013 -0.00013 1.90802 A70 1.85767 0.00000 0.00000 -0.00007 -0.00007 1.85760 A71 1.93133 0.00001 0.00000 0.00005 0.00005 1.93138 A72 1.93249 0.00002 0.00000 0.00012 0.00012 1.93261 A73 1.94511 -0.00004 0.00000 -0.00017 -0.00017 1.94494 A74 1.88750 -0.00002 0.00000 -0.00006 -0.00006 1.88744 A75 1.88446 0.00000 0.00000 -0.00003 -0.00003 1.88443 A76 1.88087 0.00001 0.00000 0.00010 0.00010 1.88096 A77 1.96813 0.00011 0.00000 0.00042 0.00042 1.96856 A78 1.91991 -0.00010 0.00000 -0.00053 -0.00053 1.91938 A79 1.90160 -0.00002 0.00000 -0.00005 -0.00005 1.90155 A80 1.90552 0.00003 0.00000 0.00025 0.00025 1.90576 A81 1.90736 -0.00004 0.00000 -0.00009 -0.00009 1.90727 A82 1.85804 0.00001 0.00000 -0.00002 -0.00002 1.85802 A83 1.93140 -0.00003 0.00000 -0.00014 -0.00014 1.93127 A84 1.93291 0.00003 0.00000 0.00014 0.00014 1.93306 A85 1.94532 -0.00001 0.00000 -0.00004 -0.00004 1.94528 A86 1.88748 0.00000 0.00000 0.00004 0.00004 1.88752 A87 1.88373 0.00001 0.00000 0.00003 0.00003 1.88376 A88 1.88088 -0.00001 0.00000 -0.00004 -0.00004 1.88084 A89 2.01300 -0.00012 0.00000 -0.00048 -0.00048 2.01253 A90 1.89365 0.00006 0.00000 0.00028 0.00028 1.89392 A91 1.89251 0.00002 0.00000 -0.00004 -0.00004 1.89246 A92 1.90786 0.00003 0.00000 0.00017 0.00017 1.90803 A93 1.90754 0.00004 0.00000 0.00009 0.00009 1.90763 A94 1.84153 -0.00002 0.00000 0.00003 0.00003 1.84156 A95 1.92928 0.00001 0.00000 0.00010 0.00010 1.92938 A96 1.94423 0.00001 0.00000 0.00004 0.00004 1.94427 A97 1.94417 -0.00009 0.00000 -0.00043 -0.00043 1.94374 A98 1.87939 0.00000 0.00000 0.00004 0.00004 1.87943 A99 1.87945 0.00004 0.00000 0.00018 0.00018 1.87963 A100 1.88467 0.00003 0.00000 0.00009 0.00009 1.88475 A101 2.19350 0.03728 0.00000 0.11708 0.11706 2.31056 A102 2.14259 -0.03244 0.00000 -0.10921 -0.10922 2.03337 A103 1.94710 -0.00484 0.00000 -0.00787 -0.00784 1.93926 A104 1.94642 -0.00360 0.00000 -0.01229 -0.01227 1.93415 A105 2.18794 0.01178 0.00000 0.03853 0.03852 2.22646 A106 2.14883 -0.00818 0.00000 -0.02624 -0.02625 2.12258 A107 1.63773 -0.00591 0.00000 -0.01220 -0.01221 1.62552 A108 1.94647 0.01277 0.00000 0.03544 0.03543 1.98190 A109 2.14883 -0.00198 0.00000 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-0.00179 -3.12340 D3 3.12130 0.00000 0.00000 0.00011 0.00010 3.12140 D4 0.00671 -0.00005 0.00000 -0.00083 -0.00082 0.00588 D5 0.01095 0.00008 0.00000 0.00092 0.00093 0.01188 D6 -3.11923 0.00002 0.00000 0.00006 0.00007 -3.11916 D7 -2.37279 -0.00023 0.00000 -0.00435 -0.00436 -2.37715 D8 0.82904 -0.00012 0.00000 -0.00240 -0.00240 0.82664 D9 0.75473 -0.00016 0.00000 -0.00335 -0.00335 0.75138 D10 -2.32663 -0.00005 0.00000 -0.00140 -0.00139 -2.32802 D11 -0.00219 0.00000 0.00000 0.00031 0.00032 -0.00187 D12 -3.12348 -0.00008 0.00000 -0.00092 -0.00087 -3.12435 D13 3.11355 0.00006 0.00000 0.00125 0.00125 3.11481 D14 -0.00774 -0.00002 0.00000 0.00003 0.00006 -0.00768 D15 -1.82499 0.00001 0.00000 0.00005 0.00004 -1.82494 D16 2.34357 0.00004 0.00000 0.00019 0.00018 2.34375 D17 0.32267 0.00000 0.00000 -0.00011 -0.00012 0.32255 D18 1.34618 -0.00006 0.00000 -0.00098 -0.00098 1.34521 D19 -0.76844 -0.00004 0.00000 -0.00085 -0.00084 -0.76928 D20 -2.78934 -0.00007 0.00000 -0.00115 -0.00114 -2.79048 D21 0.01053 -0.00002 0.00000 0.00017 0.00016 0.01069 D22 -3.12728 -0.00022 0.00000 -0.00333 -0.00319 -3.13047 D23 3.13180 0.00006 0.00000 0.00137 0.00133 3.13312 D24 -0.00602 -0.00015 0.00000 -0.00213 -0.00201 -0.00804 D25 -0.01219 0.00001 0.00000 -0.00047 -0.00047 -0.01266 D26 3.12598 0.00009 0.00000 0.00234 0.00251 3.12849 D27 3.14159 0.00011 0.00000 0.00230 0.00231 -3.13928 D28 -0.00007 -0.00009 0.00000 -0.00170 -0.00164 -0.00171 D29 0.00406 -0.00002 0.00000 -0.00119 -0.00125 0.00281 D30 -3.13760 -0.00022 0.00000 -0.00519 -0.00521 3.14038 D31 -3.10729 -0.00001 0.00000 -0.00014 -0.00014 -3.10743 D32 -1.01207 -0.00002 0.00000 -0.00019 -0.00019 -1.01226 D33 1.08195 -0.00001 0.00000 -0.00012 -0.00012 1.08183 D34 -0.99934 -0.00001 0.00000 -0.00015 -0.00015 -0.99949 D35 1.09588 -0.00002 0.00000 -0.00020 -0.00020 1.09568 D36 -3.09328 -0.00001 0.00000 -0.00013 -0.00013 -3.09341 D37 1.02540 0.00002 0.00000 0.00017 0.00017 1.02558 D38 3.12062 0.00002 0.00000 0.00013 0.00013 3.12075 D39 -1.06854 0.00002 0.00000 0.00020 0.00020 -1.06835 D40 -3.09365 0.00007 0.00000 0.00131 0.00131 -3.09233 D41 0.06465 0.00008 0.00000 0.00142 0.00142 0.06606 D42 -0.00612 -0.00002 0.00000 -0.00042 -0.00042 -0.00654 D43 -3.13101 -0.00001 0.00000 -0.00031 -0.00031 -3.13133 D44 3.09787 -0.00005 0.00000 -0.00104 -0.00104 3.09682 D45 0.00681 0.00003 0.00000 0.00057 0.00057 0.00738 D46 0.00167 0.00000 0.00000 -0.00002 -0.00002 0.00165 D47 3.09199 0.00000 0.00000 0.00009 0.00009 3.09208 D48 3.12639 -0.00001 0.00000 -0.00012 -0.00012 3.12627 D49 -0.06647 0.00000 0.00000 -0.00001 -0.00001 -0.06648 D50 -0.00601 -0.00003 0.00000 -0.00059 -0.00059 -0.00660 D51 3.12895 0.00002 0.00000 0.00028 0.00028 3.12923 D52 0.00362 0.00002 0.00000 0.00046 0.00046 0.00407 D53 -3.13023 -0.00003 0.00000 -0.00057 -0.00057 -3.13080 D54 -3.08433 0.00001 0.00000 0.00032 0.00032 -3.08401 D55 0.06501 -0.00004 0.00000 -0.00070 -0.00070 0.06431 D56 -1.25081 0.00000 0.00000 0.00013 0.00013 -1.25069 D57 2.90051 0.00001 0.00000 0.00017 0.00017 2.90068 D58 0.86951 0.00000 0.00000 0.00013 0.00013 0.86964 D59 1.83215 0.00001 0.00000 0.00027 0.00027 1.83243 D60 -0.29971 0.00002 0.00000 0.00032 0.00032 -0.29939 D61 -2.33071 0.00001 0.00000 0.00027 0.00027 -2.33044 D62 0.84203 -0.00009 0.00000 -0.00187 -0.00187 0.84016 D63 -2.22513 -0.00013 0.00000 -0.00257 -0.00257 -2.22770 D64 -2.30776 -0.00004 0.00000 -0.00079 -0.00078 -2.30855 D65 0.90826 -0.00007 0.00000 -0.00148 -0.00148 0.90677 D66 -3.08331 -0.00004 0.00000 -0.00055 -0.00055 -3.08386 D67 0.07335 -0.00003 0.00000 -0.00052 -0.00052 0.07283 D68 -0.00859 0.00000 0.00000 0.00010 0.00010 -0.00848 D69 -3.13511 0.00001 0.00000 0.00013 0.00013 -3.13498 D70 3.08841 0.00002 0.00000 0.00043 0.00043 3.08884 D71 0.00927 -0.00001 0.00000 -0.00013 -0.00013 0.00914 D72 0.00276 0.00000 0.00000 -0.00001 -0.00001 0.00275 D73 3.09558 0.00003 0.00000 0.00052 0.00052 3.09610 D74 3.12911 0.00000 0.00000 -0.00004 -0.00004 3.12907 D75 -0.06126 0.00002 0.00000 0.00049 0.00049 -0.06077 D76 -0.00790 0.00001 0.00000 0.00012 0.00012 -0.00778 D77 3.12446 -0.00001 0.00000 -0.00015 -0.00015 3.12431 D78 0.00447 -0.00001 0.00000 -0.00009 -0.00009 0.00438 D79 -3.12639 0.00001 0.00000 0.00023 0.00023 -3.12616 D80 -3.08626 -0.00003 0.00000 -0.00064 -0.00064 -3.08690 D81 0.06607 -0.00002 0.00000 -0.00032 -0.00032 0.06575 D82 -1.21979 0.00000 0.00000 -0.00013 -0.00013 -1.21992 D83 2.93176 -0.00004 0.00000 -0.00036 -0.00036 2.93141 D84 0.90114 0.00001 0.00000 -0.00001 -0.00001 0.90113 D85 1.86612 0.00003 0.00000 0.00048 0.00048 1.86660 D86 -0.26551 -0.00001 0.00000 0.00025 0.00025 -0.26526 D87 -2.29613 0.00004 0.00000 0.00060 0.00060 -2.29553 D88 0.88360 -0.00002 0.00000 -0.00052 -0.00052 0.88309 D89 -2.17966 -0.00005 0.00000 -0.00105 -0.00105 -2.18071 D90 -2.26937 -0.00004 0.00000 -0.00086 -0.00086 -2.27022 D91 0.95055 -0.00007 0.00000 -0.00139 -0.00139 0.94916 D92 -3.08819 -0.00001 0.00000 -0.00019 -0.00019 -3.08837 D93 0.07407 -0.00003 0.00000 -0.00051 -0.00052 0.07355 D94 -0.01722 0.00002 0.00000 0.00028 0.00028 -0.01694 D95 -3.13816 0.00000 0.00000 -0.00005 -0.00005 -3.13820 D96 3.09482 0.00002 0.00000 0.00034 0.00034 3.09516 D97 0.01882 -0.00001 0.00000 -0.00012 -0.00012 0.01870 D98 0.00529 -0.00002 0.00000 -0.00034 -0.00034 0.00495 D99 -3.12674 -0.00003 0.00000 -0.00059 -0.00059 -3.12734 D100 3.12595 0.00000 0.00000 -0.00001 -0.00001 3.12594 D101 -0.00609 -0.00001 0.00000 -0.00026 -0.00026 -0.00635 D102 -0.01640 -0.00001 0.00000 -0.00007 -0.00007 -0.01647 D103 3.11699 0.00002 0.00000 0.00028 0.00028 3.11727 D104 0.00956 0.00001 0.00000 0.00024 0.00024 0.00980 D105 -3.12291 -0.00001 0.00000 -0.00016 -0.00016 -3.12306 D106 3.14122 0.00003 0.00000 0.00051 0.00051 -3.14146 D107 0.00876 0.00001 0.00000 0.00011 0.00011 0.00887 D108 3.13146 0.00003 0.00000 0.00053 0.00053 3.13199 D109 0.98517 0.00003 0.00000 0.00043 0.00043 0.98559 D110 -1.00673 0.00001 0.00000 0.00028 0.00028 -1.00645 D111 0.00085 0.00001 0.00000 0.00024 0.00024 0.00109 D112 -2.14545 0.00001 0.00000 0.00013 0.00013 -2.14531 D113 2.14584 -0.00001 0.00000 -0.00002 -0.00002 2.14583 D114 3.12587 -0.00001 0.00000 -0.00012 -0.00012 3.12574 D115 -1.06466 0.00000 0.00000 -0.00009 -0.00009 -1.06475 D116 1.02873 0.00000 0.00000 0.00000 0.00000 1.02872 D117 -1.01514 0.00001 0.00000 -0.00002 -0.00002 -1.01516 D118 1.07752 0.00001 0.00000 0.00001 0.00001 1.07753 D119 -3.11228 0.00002 0.00000 0.00010 0.00010 -3.11218 D120 1.01010 -0.00002 0.00000 -0.00027 -0.00027 1.00983 D121 3.10275 -0.00002 0.00000 -0.00023 -0.00023 3.10252 D122 -1.08704 -0.00001 0.00000 -0.00015 -0.00015 -1.08719 D123 3.12460 0.00002 0.00000 0.00025 0.00025 3.12484 D124 -1.06563 0.00002 0.00000 0.00030 0.00030 -1.06533 D125 1.02819 0.00002 0.00000 0.00032 0.00032 1.02851 D126 -1.01887 -0.00001 0.00000 0.00003 0.00003 -1.01884 D127 1.07409 0.00000 0.00000 0.00009 0.00009 1.07417 D128 -3.11528 0.00000 0.00000 0.00011 0.00011 -3.11517 D129 1.00694 0.00000 0.00000 0.00010 0.00010 1.00703 D130 3.09989 0.00000 0.00000 0.00016 0.00016 3.10005 D131 -1.08947 0.00001 0.00000 0.00017 0.00017 -1.08930 D132 3.14027 -0.00003 0.00000 -0.00046 -0.00046 3.13981 D133 -1.05412 -0.00001 0.00000 -0.00031 -0.00031 -1.05443 D134 1.05143 -0.00003 0.00000 -0.00047 -0.00047 1.05096 D135 -1.00418 -0.00002 0.00000 -0.00030 -0.00030 -1.00448 D136 1.08461 0.00000 0.00000 -0.00015 -0.00015 1.08446 D137 -3.09302 -0.00002 0.00000 -0.00031 -0.00031 -3.09334 D138 1.00329 0.00000 0.00000 -0.00013 -0.00013 1.00316 D139 3.09209 0.00002 0.00000 0.00002 0.00002 3.09211 D140 -1.08555 0.00000 0.00000 -0.00013 -0.00013 -1.08569 D141 3.14101 -0.00021 0.00000 -0.00397 -0.00415 3.13687 D142 -0.00029 -0.00019 0.00000 -0.00344 -0.00358 -0.00388 D143 -0.00052 -0.00003 0.00000 -0.00034 -0.00035 -0.00086 D144 3.14136 0.00000 0.00000 0.00018 0.00022 3.14158 D145 -3.14132 0.00021 0.00000 0.00383 0.00350 -3.13782 D146 0.00022 0.00003 0.00000 0.00034 0.00037 0.00059 D147 0.00063 0.00002 0.00000 0.00018 0.00015 0.00078 D148 -3.14097 -0.00001 0.00000 -0.00018 -0.00018 -3.14115 D149 -3.14124 0.00000 0.00000 -0.00032 -0.00036 3.14159 D150 0.00035 -0.00003 0.00000 -0.00068 -0.00069 -0.00034 D151 -3.12215 -0.00017 0.00000 -0.00526 -0.00527 -3.12741 D152 1.04047 -0.00134 0.00000 -0.01617 -0.01650 1.02397 D153 -1.00149 0.00086 0.00000 0.00415 0.00444 -0.99705 D154 0.01976 -0.00014 0.00000 -0.00468 -0.00465 0.01511 D155 -2.10080 -0.00131 0.00000 -0.01559 -0.01589 -2.11670 D156 2.14042 0.00089 0.00000 0.00473 0.00506 2.14547 D157 0.00015 -0.00002 0.00000 -0.00025 -0.00029 -0.00014 D158 -3.14137 -0.00002 0.00000 -0.00033 -0.00034 3.14148 D159 -0.00047 0.00001 0.00000 0.00008 0.00012 -0.00034 D160 3.14105 0.00000 0.00000 0.00016 0.00017 3.14122 D161 3.14113 0.00003 0.00000 0.00044 0.00045 3.14158 D162 -0.00053 0.00003 0.00000 0.00052 0.00050 -0.00003 D163 3.14154 -0.00004 0.00000 -0.00100 -0.00101 3.14052 D164 -1.04715 -0.00067 0.00000 -0.00738 -0.00744 -1.05459 D165 1.04706 0.00051 0.00000 0.00459 0.00463 1.05169 D166 -1.04735 0.00305 0.00000 0.02659 0.02618 -1.02117 D167 1.04715 0.00242 0.00000 0.02022 0.01975 1.06689 D168 3.14136 0.00360 0.00000 0.03219 0.03182 -3.11000 D169 1.04717 -0.00303 0.00000 -0.02722 -0.02680 1.02037 D170 -3.14152 -0.00366 0.00000 -0.03360 -0.03323 3.10844 D171 -1.04731 -0.00248 0.00000 -0.02163 -0.02115 -1.06846 Item Value Threshold Converged? Maximum Force 0.037277 0.000450 NO RMS Force 0.005234 0.000300 NO Maximum Displacement 1.417363 0.001800 NO RMS Displacement 0.204013 0.001200 NO Predicted change in Energy=-1.713976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967264 -0.410362 -0.437572 2 6 0 3.460595 -1.664764 -0.723666 3 6 0 4.884055 -1.711860 -0.629745 4 6 0 5.487059 -0.530335 -0.283131 5 16 0 4.272527 0.696460 -0.042067 6 1 0 5.447121 -2.613645 -0.836240 7 6 0 2.643301 -2.867170 -1.126983 8 6 0 2.474770 -3.902313 -0.001145 9 1 0 3.135387 -3.346670 -1.980505 10 1 0 1.660356 -2.545996 -1.478111 11 1 0 1.906089 -4.766888 -0.354459 12 1 0 3.443960 -4.259205 0.357440 13 1 0 1.942687 -3.473694 0.851582 14 6 0 1.603728 0.100515 -0.430647 15 6 0 1.147878 1.293087 -0.937213 16 16 0 0.289078 -0.750461 0.349269 17 6 0 -0.238711 1.547881 -0.726253 18 1 0 1.797334 1.976400 -1.470728 19 6 0 -0.855927 0.522876 -0.038612 20 6 0 -2.242401 0.352054 0.380562 21 6 0 -2.707568 -0.022900 1.615972 22 16 0 -3.583009 0.514050 -0.733052 23 6 0 -4.122786 -0.176941 1.705952 24 1 0 -2.042727 -0.173892 2.457770 25 6 0 -4.749818 0.084705 0.505695 26 6 0 -6.164542 0.068018 0.146178 27 6 0 -6.758242 -0.558683 -0.919450 28 16 0 -7.358660 0.999794 1.030930 29 6 0 -8.165093 -0.328457 -1.037068 30 1 0 -6.200255 -1.191000 -1.599461 31 6 0 -8.622263 0.490580 -0.041753 32 1 0 -9.631713 0.826194 0.137796 33 6 0 -0.890689 2.838058 -1.161857 34 6 0 -0.472686 4.037989 -0.293727 35 1 0 -1.976483 2.738757 -1.134773 36 1 0 -0.623426 3.035422 -2.206003 37 1 0 -0.950788 4.955460 -0.647769 38 1 0 -0.764581 3.882244 0.747795 39 1 0 0.609468 4.190721 -0.317682 40 6 0 -4.801512 -0.640252 2.972335 41 6 0 -4.523794 -2.119964 3.290376 42 1 0 -5.878598 -0.485996 2.895637 43 1 0 -4.457771 -0.019929 3.807759 44 1 0 -5.016859 -2.413522 4.221192 45 1 0 -4.895864 -2.764529 2.490159 46 1 0 -3.453322 -2.310884 3.401861 47 6 0 -9.004266 -0.943925 -2.132098 48 6 0 -10.492852 -0.594576 -2.089797 49 1 0 -8.885905 -2.033492 -2.090848 50 1 0 -8.588002 -0.640083 -3.100214 51 1 0 -11.023473 -1.077081 -2.913892 52 1 0 -10.954682 -0.928556 -1.156540 53 1 0 -10.651710 0.483675 -2.178222 54 6 0 6.957124 -0.331679 -0.137039 55 6 0 7.728807 0.784299 0.205791 56 16 0 7.946922 -1.701237 -0.427740 57 6 0 9.122640 0.455910 0.214923 58 6 0 9.379404 -0.849900 -0.108531 59 1 0 9.898147 1.168374 0.453407 60 1 0 10.347331 -1.326353 -0.167377 61 6 0 7.234382 2.193612 0.540098 62 6 0 8.335021 3.200167 0.856162 63 1 0 6.554304 2.121522 1.398527 64 1 0 6.646833 2.558742 -0.311288 65 1 0 7.911508 4.186094 1.084777 66 1 0 8.927906 2.889640 1.725260 67 1 0 9.020723 3.326447 0.009176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2425597 0.0267773 0.0258356 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4245.7444274671 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.80866217 A.U. after 15 cycles Convg = 0.5327D-08 -V/T = 2.0026 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557416 -0.000101351 -0.001374022 2 6 0.003389222 0.000135300 0.002857956 3 6 -0.007900317 0.000132676 0.001181988 4 6 0.021848525 -0.000341050 0.004699792 5 16 0.002988524 -0.000002038 -0.004010787 6 1 -0.000892730 -0.000061080 -0.000082881 7 6 -0.000018888 -0.000010534 0.000200601 8 6 0.000049668 0.000088967 -0.000007166 9 1 0.000016132 0.000024078 -0.000085246 10 1 -0.000000724 0.000021528 -0.000022223 11 1 0.000000524 -0.000034319 -0.000034731 12 1 -0.000018759 -0.000040678 -0.000038198 13 1 0.000004408 0.000009173 -0.000004195 14 6 0.000944466 -0.000156790 0.000096741 15 6 -0.000042335 0.000034375 -0.000454425 16 16 -0.000135685 0.000180577 0.000146309 17 6 0.000290574 -0.000114388 0.000104807 18 1 -0.000044967 -0.000008109 -0.000015313 19 6 -0.000063354 0.000024145 0.000004732 20 6 0.000016239 -0.000070886 0.000087432 21 6 0.000000791 0.000029851 0.000046527 22 16 -0.000021240 -0.000009294 -0.000067553 23 6 0.000004207 0.000023237 0.000021054 24 1 -0.000013266 0.000003690 0.000018207 25 6 -0.000006207 -0.000021251 0.000013475 26 6 0.000022571 -0.000044743 -0.000012444 27 6 0.000002538 -0.000006379 -0.000036429 28 16 -0.000015791 0.000020789 -0.000005134 29 6 0.000029101 0.000006670 0.000043331 30 1 0.000004391 -0.000008496 -0.000006017 31 6 -0.000000245 0.000029131 0.000011337 32 1 0.000011783 0.000000767 -0.000012931 33 6 -0.000013906 -0.000015355 0.000002347 34 6 0.000025724 0.000014021 0.000015364 35 1 0.000006110 0.000003613 0.000006371 36 1 -0.000015967 -0.000001755 -0.000009627 37 1 -0.000001613 -0.000002965 0.000010531 38 1 -0.000000223 -0.000000959 -0.000013805 39 1 -0.000007654 0.000003153 -0.000000391 40 6 0.000014597 0.000038053 0.000021107 41 6 -0.000008853 -0.000000428 -0.000020193 42 1 0.000016400 -0.000004247 -0.000005544 43 1 0.000005065 -0.000007627 -0.000007041 44 1 -0.000002475 -0.000013021 -0.000007396 45 1 0.000011935 0.000000556 0.000012303 46 1 0.000002809 0.000014356 0.000001550 47 6 -0.000049149 -0.000025622 0.000001567 48 6 0.000003222 -0.000004450 -0.000015208 49 1 -0.000001735 0.000013318 -0.000009687 50 1 0.000007416 0.000005970 0.000009317 51 1 0.000001142 -0.000005967 -0.000012614 52 1 -0.000008516 -0.000006331 0.000010784 53 1 0.000017246 0.000013289 0.000003795 54 6 -0.017799975 0.000290069 -0.027983134 55 6 0.002547780 0.000016845 0.001203682 56 16 -0.005493335 0.000031483 0.020909786 57 6 -0.005634564 -0.000070118 0.002137137 58 6 0.016470509 -0.000080402 -0.007827657 59 1 0.000400942 -0.000026633 0.000971502 60 1 -0.002269488 0.000025379 0.000892080 61 6 -0.008465706 0.000287222 0.010652191 62 6 0.005732485 -0.000167180 -0.002264341 63 1 -0.000888408 -0.002350208 -0.001541095 64 1 -0.001017540 0.002170144 -0.001631145 65 1 -0.001216813 0.000006031 0.002973249 66 1 -0.001135118 -0.001759516 -0.000897010 67 1 -0.001124085 0.001875717 -0.000853368 ------------------------------------------------------------------- Cartesian Forces: Max 0.027983134 RMS 0.003749048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020152096 RMS 0.002387231 Search for a local minimum. Step number 2 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.37D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00251 0.00252 0.00255 Eigenvalues --- 0.00372 0.00626 0.00638 0.00638 0.00647 Eigenvalues --- 0.00763 0.01231 0.01273 0.01298 0.01315 Eigenvalues --- 0.01316 0.01317 0.01323 0.01333 0.01362 Eigenvalues --- 0.01433 0.01623 0.01625 0.01662 0.01675 Eigenvalues --- 0.01676 0.01679 0.01712 0.01770 0.01771 Eigenvalues --- 0.01796 0.01962 0.02025 0.02073 0.02073 Eigenvalues --- 0.02073 0.02099 0.02146 0.02153 0.02154 Eigenvalues --- 0.02203 0.02214 0.02246 0.02296 0.03790 Eigenvalues --- 0.03936 0.03977 0.04015 0.04019 0.05330 Eigenvalues --- 0.05348 0.05368 0.05371 0.05420 0.05421 Eigenvalues --- 0.05423 0.05442 0.05452 0.05472 0.05491 Eigenvalues --- 0.05492 0.05564 0.05677 0.05770 0.09373 Eigenvalues --- 0.09386 0.09523 0.09639 0.09842 0.12854 Eigenvalues --- 0.12861 0.12946 0.13040 0.13145 0.15709 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.20751 0.21935 0.21938 0.21953 Eigenvalues --- 0.21954 0.22515 0.23165 0.23461 0.23586 Eigenvalues --- 0.23587 0.23772 0.23777 0.24766 0.24934 Eigenvalues --- 0.24940 0.24951 0.24957 0.24959 0.24988 Eigenvalues --- 0.24990 0.24991 0.24998 0.24998 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25674 0.28512 Eigenvalues --- 0.28613 0.28623 0.28643 0.29332 0.29447 Eigenvalues --- 0.29455 0.29505 0.29626 0.30009 0.30093 Eigenvalues --- 0.30690 0.31291 0.31331 0.31380 0.31383 Eigenvalues --- 0.31451 0.31839 0.31852 0.31855 0.31860 Eigenvalues --- 0.31979 0.32267 0.34043 0.34044 0.34147 Eigenvalues --- 0.34162 0.34163 0.34407 0.34408 0.34411 Eigenvalues --- 0.34411 0.34417 0.34430 0.34454 0.34459 Eigenvalues --- 0.34488 0.34492 0.34506 0.34529 0.34530 Eigenvalues --- 0.34570 0.34723 0.34737 0.34946 0.35196 Eigenvalues --- 0.35595 0.35603 0.35612 0.35628 0.36141 Eigenvalues --- 0.36991 0.37131 0.37156 0.37334 0.39678 Eigenvalues --- 0.39830 0.39872 0.40336 0.40465 0.40807 Eigenvalues --- 0.46385 0.46504 0.46702 0.47451 0.47899 Eigenvalues --- 0.49401 0.49533 0.50630 0.50731 0.55328 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.51971569D-03. Quartic linear search produced a step of -0.03893. Iteration 1 RMS(Cart)= 0.09176961 RMS(Int)= 0.00162439 Iteration 2 RMS(Cart)= 0.00511321 RMS(Int)= 0.00002468 Iteration 3 RMS(Cart)= 0.00001410 RMS(Int)= 0.00002434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60395 0.00246 0.00018 0.00330 0.00348 2.60743 R2 3.31925 -0.00002 0.00004 -0.00070 -0.00066 3.31859 R3 2.75166 -0.00075 0.00007 -0.00236 -0.00229 2.74938 R4 2.69727 -0.00331 0.00024 -0.00913 -0.00890 2.68837 R5 2.85118 -0.00002 0.00002 -0.00018 -0.00017 2.85101 R6 2.59089 0.00492 -0.00063 0.01338 0.01275 2.60364 R7 2.04658 -0.00026 0.00000 -0.00072 -0.00072 2.04587 R8 3.29389 0.00123 -0.00106 0.01085 0.00978 3.30367 R9 2.81683 -0.02015 0.00363 -0.09022 -0.08659 2.73024 R10 2.90762 -0.00002 0.00000 -0.00005 -0.00005 2.90757 R11 2.07058 -0.00008 0.00000 -0.00021 -0.00021 2.07038 R12 2.06372 0.00000 0.00000 -0.00001 0.00000 2.06372 R13 2.06640 -0.00002 0.00000 -0.00007 -0.00007 2.06633 R14 2.06602 -0.00005 0.00000 -0.00015 -0.00015 2.06587 R15 2.06488 0.00001 0.00000 0.00003 0.00003 2.06491 R16 2.59563 0.00022 -0.00004 0.00068 0.00064 2.59627 R17 3.30607 0.00013 -0.00002 0.00055 0.00053 3.30660 R18 2.69381 -0.00028 0.00000 -0.00062 -0.00062 2.69318 R19 2.04698 -0.00002 0.00000 -0.00004 -0.00004 2.04693 R20 3.31800 0.00000 -0.00001 0.00008 0.00007 3.31807 R21 2.60785 0.00013 0.00000 0.00024 0.00024 2.60809 R22 2.85304 -0.00001 0.00000 0.00000 0.00000 2.85304 R23 2.75615 -0.00008 0.00000 -0.00019 -0.00019 2.75595 R24 2.59327 0.00002 0.00000 0.00002 0.00002 2.59330 R25 3.30762 0.00001 -0.00001 0.00009 0.00008 3.30770 R26 2.69554 -0.00002 0.00000 -0.00007 -0.00006 2.69548 R27 2.04705 0.00000 0.00000 -0.00001 -0.00001 2.04704 R28 3.31660 -0.00002 0.00000 -0.00005 -0.00005 3.31655 R29 2.60635 0.00006 0.00000 0.00011 0.00011 2.60645 R30 2.85283 0.00001 0.00000 0.00001 0.00001 2.85284 R31 2.75860 -0.00001 0.00000 -0.00003 -0.00003 2.75857 R32 2.59161 0.00000 0.00000 0.00002 0.00001 2.59162 R33 3.31479 0.00001 0.00000 0.00004 0.00003 3.31483 R34 2.70308 0.00000 0.00000 0.00000 0.00000 2.70308 R35 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R36 3.27672 -0.00002 0.00000 -0.00007 -0.00006 3.27666 R37 2.58449 0.00002 0.00000 0.00005 0.00005 2.58454 R38 2.85474 0.00003 -0.00001 0.00013 0.00013 2.85486 R39 2.03869 0.00000 0.00000 0.00002 0.00001 2.03870 R40 2.90810 0.00000 0.00000 0.00000 0.00000 2.90810 R41 2.06105 -0.00001 0.00000 -0.00002 -0.00002 2.06103 R42 2.07063 0.00000 0.00000 0.00001 0.00001 2.07064 R43 2.06636 -0.00001 0.00000 -0.00001 -0.00001 2.06635 R44 2.06511 0.00000 0.00000 0.00001 0.00001 2.06512 R45 2.06574 -0.00001 0.00000 -0.00001 -0.00001 2.06573 R46 2.90786 -0.00001 0.00000 -0.00007 -0.00006 2.90780 R47 2.06127 -0.00001 0.00000 -0.00003 -0.00003 2.06124 R48 2.07086 0.00000 0.00000 0.00001 0.00001 2.07087 R49 2.06639 -0.00001 0.00000 -0.00004 -0.00004 2.06635 R50 2.06512 0.00000 0.00000 -0.00001 -0.00001 2.06512 R51 2.06559 0.00000 0.00000 0.00000 0.00000 2.06560 R52 2.89055 -0.00001 0.00001 -0.00008 -0.00007 2.89048 R53 2.07256 0.00000 0.00000 -0.00001 -0.00001 2.07255 R54 2.07254 0.00000 0.00000 -0.00002 -0.00001 2.07253 R55 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R56 2.06646 0.00000 0.00000 -0.00002 -0.00002 2.06645 R57 2.06636 -0.00001 0.00000 -0.00003 -0.00003 2.06633 R58 2.64456 -0.01193 -0.00163 -0.01269 -0.01435 2.63021 R59 3.24015 0.01681 -0.00312 0.06199 0.05889 3.29904 R60 2.70613 -0.00150 0.00001 -0.00532 -0.00535 2.70079 R61 2.89220 -0.00654 0.00070 -0.02609 -0.02539 2.86681 R62 3.20623 0.01244 -0.00180 0.04358 0.04182 3.24805 R63 2.58809 -0.00216 0.00056 -0.00796 -0.00741 2.58068 R64 2.04046 -0.00003 0.00086 -0.00587 -0.00501 2.03545 R65 2.04174 -0.00094 0.00057 -0.00636 -0.00579 2.03595 R66 2.88111 0.00249 -0.00179 0.01918 0.01739 2.89850 R67 2.07406 -0.00100 0.00144 -0.01258 -0.01114 2.06292 R68 2.07302 -0.00068 0.00148 -0.01188 -0.01040 2.06262 R69 2.07326 -0.00290 0.00147 -0.01831 -0.01685 2.05641 R70 2.07291 -0.00226 0.00149 -0.01658 -0.01509 2.05782 R71 2.07312 -0.00234 0.00148 -0.01676 -0.01528 2.05785 A1 1.93301 0.00115 0.00012 0.00273 0.00285 1.93586 A2 2.28582 0.00024 -0.00013 0.00214 0.00201 2.28782 A3 2.06430 -0.00139 0.00001 -0.00485 -0.00485 2.05945 A4 1.95349 0.00060 0.00003 0.00181 0.00184 1.95533 A5 2.19821 -0.00026 -0.00006 -0.00045 -0.00051 2.19769 A6 2.13119 -0.00033 0.00003 -0.00134 -0.00131 2.12987 A7 2.01177 -0.00141 -0.00089 0.00073 -0.00017 2.01160 A8 2.13344 -0.00017 0.00048 -0.00566 -0.00518 2.12827 A9 2.13780 0.00158 0.00041 0.00490 0.00531 2.14311 A10 1.91244 0.00101 0.00128 -0.00375 -0.00247 1.90997 A11 2.18142 0.01098 0.00235 0.02497 0.02732 2.20875 A12 2.18932 -0.01199 -0.00364 -0.02122 -0.02485 2.16447 A13 1.61396 -0.00135 -0.00054 -0.00156 -0.00211 1.61185 A14 1.98219 -0.00010 0.00002 -0.00061 -0.00059 1.98160 A15 1.88989 0.00000 -0.00001 0.00002 0.00001 1.88991 A16 1.91679 0.00002 0.00000 -0.00015 -0.00015 1.91665 A17 1.90155 0.00007 0.00000 0.00055 0.00055 1.90210 A18 1.91190 0.00002 -0.00001 0.00000 0.00000 1.91190 A19 1.85716 -0.00001 -0.00001 0.00025 0.00024 1.85741 A20 1.93100 -0.00005 0.00001 -0.00036 -0.00035 1.93065 A21 1.94175 -0.00004 0.00001 -0.00025 -0.00025 1.94150 A22 1.93955 0.00002 -0.00001 0.00016 0.00015 1.93970 A23 1.88484 0.00005 -0.00001 0.00030 0.00029 1.88512 A24 1.88499 0.00002 0.00000 0.00010 0.00009 1.88509 A25 1.87944 0.00001 0.00000 0.00009 0.00009 1.87953 A26 2.23146 0.00008 -0.00002 0.00035 0.00034 2.23180 A27 2.13546 -0.00017 -0.00001 -0.00062 -0.00063 2.13483 A28 1.91489 0.00010 0.00003 0.00021 0.00024 1.91513 A29 2.00802 -0.00008 -0.00001 -0.00026 -0.00027 2.00775 A30 2.12983 0.00008 -0.00001 0.00046 0.00045 2.13028 A31 2.14520 0.00000 0.00002 -0.00020 -0.00018 2.14502 A32 1.60961 -0.00015 -0.00002 -0.00040 -0.00042 1.60919 A33 1.95630 0.00004 -0.00001 0.00017 0.00016 1.95646 A34 2.12951 -0.00001 -0.00001 0.00002 0.00002 2.12953 A35 2.19610 -0.00002 0.00002 -0.00015 -0.00013 2.19597 A36 1.93592 0.00010 0.00001 0.00027 0.00028 1.93620 A37 2.06178 -0.00009 0.00000 -0.00030 -0.00030 2.06148 A38 2.28547 -0.00001 -0.00001 0.00004 0.00003 2.28550 A39 2.23061 -0.00005 0.00002 -0.00028 -0.00026 2.23034 A40 2.13460 0.00003 -0.00002 0.00028 0.00026 2.13486 A41 1.91605 0.00002 0.00000 0.00006 0.00007 1.91611 A42 2.00711 -0.00001 0.00000 -0.00004 -0.00004 2.00707 A43 2.12896 0.00001 0.00000 0.00007 0.00007 2.12903 A44 2.14701 0.00000 0.00000 -0.00004 -0.00003 2.14698 A45 1.60830 -0.00002 0.00000 -0.00007 -0.00007 1.60823 A46 1.95592 -0.00002 0.00000 -0.00001 -0.00001 1.95591 A47 2.13190 -0.00002 0.00000 -0.00005 -0.00005 2.13185 A48 2.19424 0.00003 0.00000 0.00012 0.00012 2.19436 A49 1.93734 0.00002 0.00000 0.00005 0.00006 1.93739 A50 2.06379 -0.00006 -0.00002 -0.00013 -0.00014 2.06365 A51 2.28200 0.00004 0.00001 0.00007 0.00008 2.28208 A52 2.23462 0.00002 -0.00001 0.00013 0.00012 2.23475 A53 2.12874 -0.00003 0.00001 -0.00018 -0.00017 2.12857 A54 1.91767 0.00001 0.00000 0.00003 0.00003 1.91770 A55 1.99997 0.00000 0.00000 -0.00001 -0.00001 1.99997 A56 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A57 2.15186 0.00000 0.00000 0.00002 0.00002 2.15188 A58 1.59886 -0.00001 0.00000 -0.00004 -0.00004 1.59883 A59 1.94477 -0.00001 0.00000 -0.00005 -0.00005 1.94472 A60 2.14169 0.00004 -0.00001 0.00025 0.00023 2.14192 A61 2.19669 -0.00003 0.00001 -0.00019 -0.00018 2.19651 A62 1.96328 0.00001 0.00000 0.00007 0.00007 1.96334 A63 2.08009 -0.00002 0.00000 -0.00012 -0.00011 2.07997 A64 2.23979 0.00001 0.00000 0.00005 0.00005 2.23984 A65 1.96737 -0.00003 0.00000 -0.00008 -0.00008 1.96729 A66 1.92298 0.00000 0.00000 0.00002 0.00002 1.92299 A67 1.90026 0.00001 0.00000 0.00011 0.00010 1.90036 A68 1.90434 0.00001 0.00001 0.00004 0.00005 1.90439 A69 1.90802 0.00000 0.00001 -0.00004 -0.00003 1.90799 A70 1.85760 -0.00001 0.00000 -0.00006 -0.00005 1.85755 A71 1.93138 -0.00002 0.00000 -0.00010 -0.00010 1.93128 A72 1.93261 0.00002 0.00000 0.00014 0.00014 1.93275 A73 1.94494 0.00000 0.00001 -0.00003 -0.00003 1.94491 A74 1.88744 0.00000 0.00000 -0.00005 -0.00004 1.88739 A75 1.88443 0.00000 0.00000 -0.00001 -0.00001 1.88442 A76 1.88096 0.00000 0.00000 0.00004 0.00004 1.88101 A77 1.96856 0.00004 -0.00002 0.00031 0.00029 1.96885 A78 1.91938 -0.00003 0.00002 -0.00031 -0.00029 1.91909 A79 1.90155 -0.00001 0.00000 -0.00006 -0.00006 1.90149 A80 1.90576 0.00000 -0.00001 0.00012 0.00011 1.90588 A81 1.90727 -0.00001 0.00000 -0.00002 -0.00002 1.90725 A82 1.85802 0.00000 0.00000 -0.00006 -0.00006 1.85796 A83 1.93127 -0.00002 0.00001 -0.00015 -0.00014 1.93112 A84 1.93306 0.00002 -0.00001 0.00015 0.00015 1.93320 A85 1.94528 0.00001 0.00000 0.00004 0.00004 1.94532 A86 1.88752 0.00000 0.00000 0.00002 0.00002 1.88754 A87 1.88376 0.00000 0.00000 -0.00002 -0.00002 1.88374 A88 1.88084 -0.00001 0.00000 -0.00004 -0.00004 1.88080 A89 2.01253 -0.00002 0.00002 -0.00022 -0.00021 2.01232 A90 1.89392 0.00001 -0.00001 0.00022 0.00021 1.89413 A91 1.89246 -0.00001 0.00000 -0.00019 -0.00018 1.89228 A92 1.90803 0.00001 -0.00001 0.00021 0.00020 1.90823 A93 1.90763 0.00001 0.00000 -0.00003 -0.00004 1.90759 A94 1.84156 0.00000 0.00000 0.00004 0.00004 1.84160 A95 1.92938 0.00001 0.00000 0.00010 0.00009 1.92947 A96 1.94427 0.00001 0.00000 0.00005 0.00005 1.94432 A97 1.94374 -0.00003 0.00002 -0.00026 -0.00025 1.94349 A98 1.87943 -0.00001 0.00000 0.00000 0.00000 1.87943 A99 1.87963 0.00001 -0.00001 0.00007 0.00006 1.87969 A100 1.88475 0.00001 0.00000 0.00005 0.00005 1.88480 A101 2.31056 -0.01249 -0.00456 -0.01589 -0.02045 2.29011 A102 2.03337 0.01193 0.00425 0.01705 0.02130 2.05467 A103 1.93926 0.00056 0.00031 -0.00115 -0.00085 1.93840 A104 1.93415 0.00444 0.00048 0.00816 0.00857 1.94272 A105 2.22646 -0.01460 -0.00150 -0.04193 -0.04340 2.18306 A106 2.12258 0.01016 0.00102 0.03378 0.03483 2.15741 A107 1.62552 -0.00617 0.00048 -0.01902 -0.01845 1.60707 A108 1.98190 0.00146 -0.00138 0.01157 0.01015 1.99204 A109 2.15216 0.00034 -0.00013 0.00561 0.00550 2.15766 A110 2.14913 -0.00180 0.00151 -0.01718 -0.01565 2.13348 A111 1.94396 -0.00028 0.00012 0.00044 0.00058 1.94454 A112 2.12334 -0.00215 0.00075 -0.01856 -0.01783 2.10551 A113 2.21589 0.00244 -0.00087 0.01812 0.01724 2.23313 A114 2.00424 0.00126 -0.00280 0.02841 0.02547 2.02971 A115 1.88655 0.00040 0.00007 0.00657 0.00660 1.89315 A116 1.88598 0.00037 0.00009 0.00614 0.00620 1.89218 A117 1.90556 -0.00041 0.00105 -0.00864 -0.00781 1.89775 A118 1.90477 -0.00040 0.00108 -0.00883 -0.00796 1.89682 A119 1.87235 -0.00140 0.00062 -0.02724 -0.02672 1.84563 A120 1.93672 -0.00222 -0.00016 -0.01361 -0.01374 1.92298 A121 1.94716 0.00065 -0.00058 0.00843 0.00781 1.95497 A122 1.94676 0.00057 -0.00057 0.00777 0.00717 1.95393 A123 1.87333 0.00058 0.00059 -0.00210 -0.00150 1.87183 A124 1.87414 0.00062 0.00055 -0.00181 -0.00124 1.87290 A125 1.88226 -0.00015 0.00024 0.00097 0.00114 1.88340 D1 -0.00788 -0.00006 0.00003 -0.00234 -0.00231 -0.01020 D2 -3.12340 -0.00007 0.00007 -0.00301 -0.00294 -3.12635 D3 3.12140 -0.00005 0.00000 -0.00153 -0.00153 3.11987 D4 0.00588 -0.00006 0.00003 -0.00219 -0.00216 0.00372 D5 0.01188 0.00007 -0.00004 0.00299 0.00296 0.01484 D6 -3.11916 0.00005 0.00000 0.00225 0.00225 -3.11692 D7 -2.37715 -0.00027 0.00017 -0.01327 -0.01311 -2.39025 D8 0.82664 -0.00025 0.00009 -0.01211 -0.01202 0.81461 D9 0.75138 -0.00025 0.00013 -0.01236 -0.01223 0.73915 D10 -2.32802 -0.00023 0.00005 -0.01120 -0.01115 -2.33917 D11 -0.00187 0.00000 -0.00001 0.00016 0.00015 -0.00172 D12 -3.12435 0.00005 0.00003 0.00223 0.00226 -3.12209 D13 3.11481 0.00001 -0.00005 0.00081 0.00076 3.11557 D14 -0.00768 0.00006 0.00000 0.00288 0.00287 -0.00481 D15 -1.82494 0.00003 0.00000 0.00031 0.00031 -1.82463 D16 2.34375 0.00000 -0.00001 0.00000 -0.00001 2.34374 D17 0.32255 0.00000 0.00000 -0.00023 -0.00023 0.32232 D18 1.34521 0.00000 0.00004 -0.00046 -0.00043 1.34478 D19 -0.76928 -0.00003 0.00003 -0.00078 -0.00075 -0.77003 D20 -2.79048 -0.00003 0.00004 -0.00101 -0.00096 -2.79145 D21 0.01069 0.00006 -0.00001 0.00204 0.00204 0.01273 D22 -3.13047 0.00008 0.00012 0.00239 0.00252 -3.12795 D23 3.13312 -0.00002 -0.00005 -0.00016 -0.00022 3.13290 D24 -0.00804 0.00000 0.00008 0.00019 0.00026 -0.00777 D25 -0.01266 -0.00007 0.00002 -0.00279 -0.00277 -0.01543 D26 3.12849 -0.00008 -0.00010 -0.00313 -0.00323 3.12527 D27 -3.13928 -0.00011 -0.00009 -0.00950 -0.00959 3.13432 D28 -0.00171 -0.00007 0.00006 -0.00832 -0.00826 -0.00997 D29 0.00281 -0.00009 0.00005 -0.00910 -0.00904 -0.00623 D30 3.14038 -0.00006 0.00020 -0.00792 -0.00772 3.13266 D31 -3.10743 -0.00001 0.00001 -0.00063 -0.00063 -3.10806 D32 -1.01226 -0.00001 0.00001 -0.00067 -0.00066 -1.01292 D33 1.08183 -0.00001 0.00000 -0.00062 -0.00061 1.08121 D34 -0.99949 -0.00002 0.00001 -0.00062 -0.00061 -1.00010 D35 1.09568 -0.00002 0.00001 -0.00065 -0.00064 1.09504 D36 -3.09341 -0.00002 0.00001 -0.00060 -0.00060 -3.09401 D37 1.02558 0.00002 -0.00001 -0.00001 -0.00001 1.02556 D38 3.12075 0.00002 0.00000 -0.00004 -0.00005 3.12070 D39 -1.06835 0.00002 -0.00001 0.00001 0.00000 -1.06835 D40 -3.09233 0.00002 -0.00005 0.00061 0.00056 -3.09177 D41 0.06606 0.00002 -0.00006 0.00067 0.00062 0.06668 D42 -0.00654 -0.00001 0.00002 -0.00045 -0.00044 -0.00698 D43 -3.13133 -0.00001 0.00001 -0.00039 -0.00038 -3.13171 D44 3.09682 0.00001 0.00004 0.00033 0.00038 3.09720 D45 0.00738 0.00003 -0.00002 0.00130 0.00127 0.00866 D46 0.00165 -0.00002 0.00000 -0.00096 -0.00096 0.00069 D47 3.09208 -0.00001 0.00000 -0.00010 -0.00010 3.09198 D48 3.12627 -0.00002 0.00000 -0.00102 -0.00101 3.12526 D49 -0.06648 -0.00001 0.00000 -0.00015 -0.00015 -0.06663 D50 -0.00660 -0.00004 0.00002 -0.00186 -0.00183 -0.00843 D51 3.12923 -0.00002 -0.00001 -0.00073 -0.00074 3.12850 D52 0.00407 0.00004 -0.00002 0.00191 0.00189 0.00597 D53 -3.13080 0.00002 0.00002 0.00059 0.00062 -3.13018 D54 -3.08401 0.00003 -0.00001 0.00100 0.00099 -3.08302 D55 0.06431 0.00000 0.00003 -0.00032 -0.00029 0.06401 D56 -1.25069 0.00000 0.00000 0.00001 0.00001 -1.25068 D57 2.90068 0.00000 -0.00001 0.00000 -0.00001 2.90068 D58 0.86964 0.00000 0.00000 -0.00001 -0.00001 0.86962 D59 1.83243 0.00002 -0.00001 0.00101 0.00100 1.83343 D60 -0.29939 0.00002 -0.00001 0.00100 0.00099 -0.29840 D61 -2.33044 0.00001 -0.00001 0.00099 0.00098 -2.32945 D62 0.84016 -0.00012 0.00007 -0.00615 -0.00608 0.83409 D63 -2.22770 -0.00015 0.00010 -0.00738 -0.00728 -2.23498 D64 -2.30855 -0.00009 0.00003 -0.00475 -0.00472 -2.31327 D65 0.90677 -0.00012 0.00006 -0.00599 -0.00593 0.90084 D66 -3.08386 -0.00003 0.00002 -0.00117 -0.00115 -3.08501 D67 0.07283 -0.00003 0.00002 -0.00107 -0.00105 0.07178 D68 -0.00848 0.00000 0.00000 -0.00005 -0.00005 -0.00854 D69 -3.13498 0.00000 -0.00001 0.00005 0.00004 -3.13494 D70 3.08884 0.00003 -0.00002 0.00137 0.00135 3.09019 D71 0.00914 0.00001 0.00000 0.00035 0.00035 0.00949 D72 0.00275 -0.00001 0.00000 -0.00039 -0.00039 0.00236 D73 3.09610 0.00002 -0.00002 0.00084 0.00082 3.09692 D74 3.12907 -0.00001 0.00000 -0.00049 -0.00048 3.12858 D75 -0.06077 0.00002 -0.00002 0.00074 0.00072 -0.06005 D76 -0.00778 -0.00001 0.00000 -0.00057 -0.00058 -0.00835 D77 3.12431 -0.00003 0.00001 -0.00130 -0.00130 3.12301 D78 0.00438 0.00001 0.00000 0.00064 0.00064 0.00502 D79 -3.12616 0.00003 -0.00001 0.00149 0.00148 -3.12468 D80 -3.08690 -0.00001 0.00003 -0.00064 -0.00061 -3.08752 D81 0.06575 0.00001 0.00001 0.00021 0.00023 0.06597 D82 -1.21992 -0.00001 0.00001 -0.00032 -0.00031 -1.22023 D83 2.93141 -0.00002 0.00001 -0.00046 -0.00045 2.93096 D84 0.90113 0.00000 0.00000 -0.00019 -0.00019 0.90095 D85 1.86660 0.00002 -0.00002 0.00108 0.00106 1.86766 D86 -0.26526 0.00001 -0.00001 0.00093 0.00092 -0.26434 D87 -2.29553 0.00003 -0.00002 0.00121 0.00119 -2.29435 D88 0.88309 -0.00004 0.00002 -0.00181 -0.00179 0.88130 D89 -2.18071 -0.00003 0.00004 -0.00152 -0.00148 -2.18220 D90 -2.27022 -0.00006 0.00003 -0.00271 -0.00268 -2.27290 D91 0.94916 -0.00005 0.00005 -0.00243 -0.00237 0.94679 D92 -3.08837 0.00002 0.00001 0.00071 0.00072 -3.08766 D93 0.07355 0.00000 0.00002 -0.00018 -0.00016 0.07340 D94 -0.01694 0.00001 -0.00001 0.00044 0.00043 -0.01651 D95 -3.13820 -0.00001 0.00000 -0.00044 -0.00044 -3.13864 D96 3.09516 -0.00001 -0.00001 -0.00048 -0.00050 3.09466 D97 0.01870 0.00000 0.00000 -0.00025 -0.00025 0.01845 D98 0.00495 -0.00001 0.00001 -0.00045 -0.00044 0.00451 D99 -3.12734 -0.00003 0.00002 -0.00124 -0.00122 -3.12856 D100 3.12594 0.00001 0.00000 0.00044 0.00044 3.12638 D101 -0.00635 -0.00001 0.00001 -0.00035 -0.00034 -0.00669 D102 -0.01647 0.00000 0.00000 0.00000 0.00000 -0.01647 D103 3.11727 0.00002 -0.00001 0.00067 0.00066 3.11793 D104 0.00980 0.00001 -0.00001 0.00025 0.00024 0.01003 D105 -3.12306 -0.00001 0.00001 -0.00050 -0.00049 -3.12356 D106 -3.14146 0.00003 -0.00002 0.00107 0.00105 -3.14041 D107 0.00887 0.00001 0.00000 0.00032 0.00032 0.00919 D108 3.13199 0.00003 -0.00002 0.00173 0.00171 3.13371 D109 0.98559 0.00002 -0.00002 0.00144 0.00143 0.98702 D110 -1.00645 0.00002 -0.00001 0.00138 0.00137 -1.00508 D111 0.00109 0.00001 -0.00001 0.00082 0.00082 0.00190 D112 -2.14531 0.00000 -0.00001 0.00054 0.00053 -2.14478 D113 2.14583 0.00000 0.00000 0.00048 0.00048 2.14630 D114 3.12574 0.00000 0.00000 -0.00035 -0.00034 3.12540 D115 -1.06475 0.00000 0.00000 -0.00038 -0.00037 -1.06513 D116 1.02872 0.00000 0.00000 -0.00025 -0.00025 1.02848 D117 -1.01516 -0.00001 0.00000 -0.00034 -0.00034 -1.01550 D118 1.07753 -0.00001 0.00000 -0.00037 -0.00037 1.07715 D119 -3.11218 0.00000 0.00000 -0.00024 -0.00025 -3.11243 D120 1.00983 0.00000 0.00001 -0.00041 -0.00040 1.00943 D121 3.10252 -0.00001 0.00001 -0.00044 -0.00043 3.10209 D122 -1.08719 0.00000 0.00001 -0.00031 -0.00030 -1.08749 D123 3.12484 0.00001 -0.00001 0.00075 0.00074 3.12558 D124 -1.06533 0.00001 -0.00001 0.00077 0.00076 -1.06456 D125 1.02851 0.00001 -0.00001 0.00085 0.00084 1.02935 D126 -1.01884 0.00000 0.00000 0.00065 0.00065 -1.01819 D127 1.07417 0.00000 0.00000 0.00068 0.00067 1.07485 D128 -3.11517 0.00001 0.00000 0.00076 0.00075 -3.11442 D129 1.00703 0.00000 0.00000 0.00064 0.00063 1.00767 D130 3.10005 0.00000 -0.00001 0.00066 0.00066 3.10070 D131 -1.08930 0.00001 -0.00001 0.00074 0.00073 -1.08856 D132 3.13981 -0.00002 0.00002 -0.00110 -0.00108 3.13873 D133 -1.05443 -0.00002 0.00001 -0.00100 -0.00099 -1.05541 D134 1.05096 -0.00002 0.00002 -0.00107 -0.00106 1.04991 D135 -1.00448 -0.00001 0.00001 -0.00081 -0.00080 -1.00528 D136 1.08446 -0.00001 0.00001 -0.00071 -0.00070 1.08376 D137 -3.09334 -0.00001 0.00001 -0.00078 -0.00077 -3.09411 D138 1.00316 0.00000 0.00000 -0.00067 -0.00066 1.00250 D139 3.09211 0.00000 0.00000 -0.00056 -0.00056 3.09155 D140 -1.08569 0.00000 0.00001 -0.00064 -0.00064 -1.08632 D141 3.13687 0.00011 0.00016 0.00288 0.00303 3.13990 D142 -0.00388 0.00006 0.00014 0.00119 0.00135 -0.00253 D143 -0.00086 0.00005 0.00001 0.00172 0.00173 0.00087 D144 3.14158 0.00001 -0.00001 0.00002 0.00005 -3.14156 D145 -3.13782 -0.00002 -0.00014 -0.00179 -0.00192 -3.13974 D146 0.00059 -0.00003 -0.00001 -0.00090 -0.00091 -0.00032 D147 0.00078 -0.00005 -0.00001 -0.00193 -0.00195 -0.00117 D148 -3.14115 -0.00003 0.00001 -0.00118 -0.00119 3.14085 D149 3.14159 -0.00002 0.00001 -0.00039 -0.00034 3.14124 D150 -0.00034 0.00000 0.00003 0.00036 0.00042 0.00007 D151 -3.12741 0.00005 0.00020 0.00473 0.00494 -3.12248 D152 1.02397 -0.00057 0.00064 -0.00826 -0.00771 1.01625 D153 -0.99705 0.00067 -0.00017 0.01710 0.01701 -0.98003 D154 0.01511 0.00001 0.00018 0.00288 0.00307 0.01818 D155 -2.11670 -0.00061 0.00062 -0.01011 -0.00958 -2.12627 D156 2.14547 0.00062 -0.00020 0.01525 0.01515 2.16062 D157 -0.00014 0.00001 0.00001 -0.00021 -0.00020 -0.00034 D158 3.14148 0.00001 0.00001 0.00016 0.00017 -3.14154 D159 -0.00034 0.00003 0.00000 0.00127 0.00126 0.00092 D160 3.14122 0.00003 -0.00001 0.00087 0.00086 -3.14111 D161 3.14158 0.00000 -0.00002 0.00052 0.00051 -3.14109 D162 -0.00003 0.00000 -0.00002 0.00012 0.00010 0.00007 D163 3.14052 -0.00003 0.00004 -0.00102 -0.00098 3.13954 D164 -1.05459 -0.00034 0.00029 -0.00723 -0.00696 -1.06155 D165 1.05169 0.00031 -0.00018 0.00525 0.00509 1.05678 D166 -1.02117 0.00106 -0.00102 0.02066 0.01959 -1.00159 D167 1.06689 0.00074 -0.00077 0.01446 0.01361 1.08050 D168 -3.11000 0.00139 -0.00124 0.02693 0.02566 -3.08434 D169 1.02037 -0.00108 0.00104 -0.02195 -0.02085 0.99953 D170 3.10844 -0.00140 0.00129 -0.02815 -0.02683 3.08161 D171 -1.06846 -0.00075 0.00082 -0.01568 -0.01477 -1.08323 Item Value Threshold Converged? Maximum Force 0.020152 0.000450 NO RMS Force 0.002387 0.000300 NO Maximum Displacement 0.749418 0.001800 NO RMS Displacement 0.095568 0.001200 NO Predicted change in Energy=-3.435413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988083 -0.432280 -0.435605 2 6 0 3.480838 -1.685749 -0.735329 3 6 0 4.899827 -1.736440 -0.647243 4 6 0 5.509246 -0.553620 -0.289680 5 16 0 4.290982 0.672944 -0.029532 6 1 0 5.455462 -2.639170 -0.867306 7 6 0 2.661296 -2.883845 -1.146501 8 6 0 2.496533 -3.928418 -0.028881 9 1 0 3.149758 -3.355758 -2.006172 10 1 0 1.677186 -2.558743 -1.490674 11 1 0 1.925478 -4.789193 -0.387489 12 1 0 3.466938 -4.289136 0.322269 13 1 0 1.968505 -3.506753 0.829833 14 6 0 1.626990 0.081486 -0.420497 15 6 0 1.174908 1.286460 -0.901359 16 16 0 0.309044 -0.783405 0.338909 17 6 0 -0.211128 1.539618 -0.687054 18 1 0 1.826617 1.980072 -1.418542 19 6 0 -0.832306 0.500464 -0.024419 20 6 0 -2.220033 0.323236 0.387524 21 6 0 -2.688421 -0.083756 1.611540 22 16 0 -3.558467 0.522126 -0.722787 23 6 0 -4.104402 -0.233783 1.695576 24 1 0 -2.025386 -0.261014 2.449625 25 6 0 -4.728760 0.064432 0.502409 26 6 0 -6.143168 0.065957 0.141325 27 6 0 -6.739174 -0.525245 -0.943143 28 16 0 -7.333065 0.977391 1.052591 29 6 0 -8.144511 -0.283380 -1.055362 30 1 0 -6.183869 -1.139641 -1.641531 31 6 0 -8.598195 0.507875 -0.036227 32 1 0 -9.605827 0.844178 0.152082 33 6 0 -0.859465 2.840705 -1.094748 34 6 0 -0.440121 4.019887 -0.199263 35 1 0 -1.945517 2.743331 -1.071659 36 1 0 -0.590067 3.060857 -2.133781 37 1 0 -0.915293 4.946188 -0.533693 38 1 0 -0.734367 3.841814 0.838016 39 1 0 0.642443 4.170396 -0.217885 40 6 0 -4.786851 -0.728000 2.948208 41 6 0 -4.516762 -2.217032 3.226707 42 1 0 -5.863033 -0.566359 2.874321 43 1 0 -4.441262 -0.132053 3.800452 44 1 0 -5.013120 -2.533092 4.148338 45 1 0 -4.890191 -2.838116 2.408755 46 1 0 -3.447441 -2.416018 3.335115 47 6 0 -8.985923 -0.859648 -2.169922 48 6 0 -10.471983 -0.500928 -2.119464 49 1 0 -8.875294 -1.950770 -2.161623 50 1 0 -8.565682 -0.529433 -3.127618 51 1 0 -11.004486 -0.953592 -2.959133 52 1 0 -10.938157 -0.860330 -1.197895 53 1 0 -10.622573 0.580705 -2.174567 54 6 0 6.928657 -0.326618 -0.144279 55 6 0 7.643944 0.816412 0.200800 56 16 0 8.000322 -1.674468 -0.431620 57 6 0 9.050308 0.562754 0.220740 58 6 0 9.390609 -0.721578 -0.094940 59 1 0 9.787756 1.309770 0.462220 60 1 0 10.376914 -1.152004 -0.146711 61 6 0 7.029648 2.166901 0.517437 62 6 0 8.010479 3.298588 0.848878 63 1 0 6.339152 2.045132 1.354151 64 1 0 6.415579 2.473839 -0.331126 65 1 0 7.466546 4.217904 1.056701 66 1 0 8.611560 3.073181 1.728485 67 1 0 8.689637 3.503665 0.022722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2419462 0.0270292 0.0260448 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.6753402975 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81209575 A.U. after 14 cycles Convg = 0.5925D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369717 0.000034953 -0.001538326 2 6 0.001772808 0.000207792 0.001335211 3 6 -0.003760119 0.000010967 -0.001393796 4 6 -0.002284299 -0.000040793 0.002491090 5 16 -0.001554653 -0.000175104 -0.001572514 6 1 0.000374279 -0.000094291 0.000099624 7 6 -0.000195871 -0.000027219 0.000025545 8 6 -0.000005098 0.000029257 -0.000018711 9 1 -0.000002922 0.000017033 -0.000016690 10 1 -0.000024646 -0.000004433 0.000057287 11 1 -0.000008540 0.000002714 -0.000010328 12 1 -0.000006797 -0.000007406 -0.000003841 13 1 0.000013109 -0.000004701 -0.000000501 14 6 0.000488137 -0.000020927 0.000323443 15 6 -0.000026190 0.000171074 -0.000372078 16 16 -0.000245568 -0.000110790 0.000039562 17 6 0.000104342 -0.000121266 0.000151041 18 1 -0.000046718 -0.000026545 0.000030998 19 6 -0.000176882 0.000171346 -0.000125069 20 6 0.000131183 -0.000098640 0.000042677 21 6 -0.000076573 0.000039424 0.000088591 22 16 0.000002730 0.000018012 -0.000077167 23 6 0.000020413 0.000038288 0.000014913 24 1 -0.000005817 -0.000000410 -0.000002201 25 6 -0.000048355 0.000027952 0.000005779 26 6 0.000026579 -0.000009498 0.000038153 27 6 0.000015883 -0.000044833 -0.000066021 28 16 -0.000023576 -0.000011967 0.000006656 29 6 0.000022775 0.000014783 0.000004697 30 1 0.000000195 0.000008719 0.000002398 31 6 -0.000029051 0.000011622 0.000007785 32 1 0.000008645 0.000006717 0.000014140 33 6 -0.000013862 -0.000024506 0.000007033 34 6 0.000009096 0.000003863 0.000005580 35 1 0.000036385 0.000002040 -0.000033402 36 1 -0.000010977 -0.000003337 -0.000007068 37 1 0.000002765 -0.000003338 -0.000000248 38 1 -0.000005671 -0.000006484 -0.000000482 39 1 -0.000000300 0.000001755 0.000001528 40 6 -0.000002305 -0.000027097 -0.000014687 41 6 -0.000003144 -0.000002031 -0.000016307 42 1 0.000012757 0.000032498 0.000000738 43 1 0.000008977 -0.000008728 -0.000003044 44 1 -0.000006719 0.000000408 0.000002868 45 1 0.000009911 -0.000017131 -0.000006338 46 1 0.000003315 0.000018330 0.000009187 47 6 0.000000618 0.000005327 -0.000009266 48 6 -0.000023269 -0.000019457 -0.000005694 49 1 -0.000002564 0.000020590 -0.000008704 50 1 0.000005205 -0.000004396 0.000020041 51 1 0.000005414 -0.000001649 -0.000008421 52 1 -0.000008999 -0.000003887 0.000003005 53 1 0.000006048 0.000009552 -0.000010343 54 6 0.002494033 0.000067144 -0.007444238 55 6 0.002306196 -0.000186745 0.002634572 56 16 0.000224955 0.000164344 0.005600854 57 6 -0.002015701 0.000097681 0.001889036 58 6 0.002828195 -0.000180270 -0.004740773 59 1 0.002251057 -0.000065365 -0.001696753 60 1 0.000228773 0.000013558 0.001331655 61 6 0.001546766 -0.000084359 0.003449675 62 6 -0.001554656 0.000159759 0.002859694 63 1 -0.001541369 0.002105150 -0.001643636 64 1 -0.001752441 -0.002000245 -0.001576970 65 1 -0.001476958 -0.000006670 -0.002640600 66 1 0.001230714 0.002432654 0.001219563 67 1 0.001118068 -0.002500785 0.001249597 ------------------------------------------------------------------- Cartesian Forces: Max 0.007444238 RMS 0.001148935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005887070 RMS 0.000817371 Search for a local minimum. Step number 3 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.99D-01 RLast= 1.69D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00251 0.00252 0.00255 Eigenvalues --- 0.00372 0.00626 0.00638 0.00638 0.00647 Eigenvalues --- 0.00763 0.01226 0.01285 0.01298 0.01314 Eigenvalues --- 0.01316 0.01317 0.01327 0.01330 0.01362 Eigenvalues --- 0.01427 0.01623 0.01626 0.01663 0.01675 Eigenvalues --- 0.01677 0.01680 0.01712 0.01770 0.01772 Eigenvalues --- 0.01798 0.01958 0.02025 0.02071 0.02073 Eigenvalues --- 0.02073 0.02100 0.02146 0.02153 0.02154 Eigenvalues --- 0.02206 0.02214 0.02247 0.02299 0.03782 Eigenvalues --- 0.03791 0.03940 0.04013 0.04020 0.05330 Eigenvalues --- 0.05348 0.05367 0.05371 0.05419 0.05421 Eigenvalues --- 0.05424 0.05453 0.05473 0.05474 0.05491 Eigenvalues --- 0.05492 0.05564 0.05611 0.05837 0.09372 Eigenvalues --- 0.09389 0.09518 0.09790 0.09840 0.12854 Eigenvalues --- 0.12863 0.12943 0.13144 0.13217 0.15401 Eigenvalues --- 0.15996 0.15997 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16122 0.21162 0.21935 0.21938 0.21954 Eigenvalues --- 0.21955 0.22461 0.22683 0.23461 0.23586 Eigenvalues --- 0.23587 0.23772 0.23922 0.24925 0.24934 Eigenvalues --- 0.24942 0.24952 0.24958 0.24959 0.24989 Eigenvalues --- 0.24991 0.24991 0.24998 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25278 0.26758 0.28613 Eigenvalues --- 0.28623 0.28643 0.29240 0.29447 0.29455 Eigenvalues --- 0.29505 0.29626 0.29646 0.30009 0.30095 Eigenvalues --- 0.30436 0.31291 0.31331 0.31380 0.31383 Eigenvalues --- 0.31451 0.31837 0.31852 0.31855 0.31860 Eigenvalues --- 0.32253 0.32958 0.34043 0.34044 0.34147 Eigenvalues --- 0.34162 0.34163 0.34407 0.34408 0.34410 Eigenvalues --- 0.34411 0.34415 0.34417 0.34430 0.34454 Eigenvalues --- 0.34459 0.34488 0.34492 0.34506 0.34529 Eigenvalues --- 0.34570 0.34723 0.34737 0.34976 0.35595 Eigenvalues --- 0.35603 0.35612 0.35620 0.36141 0.36333 Eigenvalues --- 0.36991 0.37155 0.37333 0.38546 0.39272 Eigenvalues --- 0.39756 0.39830 0.40234 0.40336 0.40476 Eigenvalues --- 0.46384 0.46504 0.46736 0.47451 0.47925 Eigenvalues --- 0.49401 0.49533 0.50631 0.50673 0.52865 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.79212056D-04. Quartic linear search produced a step of 0.00578. Iteration 1 RMS(Cart)= 0.05079572 RMS(Int)= 0.00034499 Iteration 2 RMS(Cart)= 0.00078869 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 0.00097 0.00002 0.00179 0.00181 2.60924 R2 3.31859 -0.00063 0.00000 -0.00211 -0.00211 3.31648 R3 2.74938 -0.00016 -0.00001 -0.00062 -0.00063 2.74875 R4 2.68837 -0.00095 -0.00005 -0.00305 -0.00310 2.68527 R5 2.85101 0.00020 0.00000 0.00058 0.00058 2.85160 R6 2.60364 0.00120 0.00007 0.00360 0.00368 2.60732 R7 2.04587 0.00017 0.00000 0.00041 0.00041 2.04627 R8 3.30367 0.00235 0.00006 0.00876 0.00882 3.31249 R9 2.73024 0.00589 -0.00050 0.01072 0.01022 2.74046 R10 2.90757 0.00001 0.00000 0.00002 0.00002 2.90759 R11 2.07038 -0.00002 0.00000 -0.00008 -0.00008 2.07030 R12 2.06372 -0.00001 0.00000 -0.00003 -0.00003 2.06369 R13 2.06633 0.00000 0.00000 -0.00001 -0.00001 2.06632 R14 2.06587 -0.00001 0.00000 -0.00004 -0.00004 2.06583 R15 2.06491 -0.00001 0.00000 -0.00001 -0.00001 2.06490 R16 2.59627 0.00016 0.00000 0.00038 0.00039 2.59666 R17 3.30660 0.00021 0.00000 0.00071 0.00071 3.30731 R18 2.69318 -0.00010 0.00000 -0.00027 -0.00027 2.69291 R19 2.04693 -0.00002 0.00000 -0.00006 -0.00006 2.04687 R20 3.31807 0.00005 0.00000 0.00019 0.00019 3.31827 R21 2.60809 0.00009 0.00000 0.00019 0.00019 2.60828 R22 2.85304 0.00003 0.00000 0.00011 0.00011 2.85314 R23 2.75595 -0.00006 0.00000 -0.00016 -0.00016 2.75579 R24 2.59330 0.00007 0.00000 0.00014 0.00014 2.59344 R25 3.30770 0.00000 0.00000 0.00001 0.00001 3.30771 R26 2.69548 0.00002 0.00000 0.00003 0.00003 2.69551 R27 2.04704 0.00000 0.00000 -0.00001 -0.00001 2.04702 R28 3.31655 0.00000 0.00000 0.00000 0.00000 3.31655 R29 2.60645 0.00004 0.00000 0.00007 0.00007 2.60653 R30 2.85284 -0.00001 0.00000 -0.00004 -0.00004 2.85280 R31 2.75857 0.00000 0.00000 0.00001 0.00001 2.75858 R32 2.59162 -0.00001 0.00000 -0.00001 -0.00001 2.59162 R33 3.31483 0.00001 0.00000 0.00004 0.00004 3.31486 R34 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-0.00156 -0.00157 3.13716 D133 -1.05541 -0.00001 -0.00001 -0.00152 -0.00152 -1.05693 D134 1.04991 -0.00001 -0.00001 -0.00155 -0.00155 1.04835 D135 -1.00528 0.00000 0.00000 -0.00139 -0.00139 -1.00668 D136 1.08376 0.00000 0.00000 -0.00134 -0.00135 1.08242 D137 -3.09411 0.00000 0.00000 -0.00137 -0.00138 -3.09548 D138 1.00250 -0.00001 0.00000 -0.00139 -0.00139 1.00111 D139 3.09155 0.00000 0.00000 -0.00134 -0.00134 3.09020 D140 -1.08632 -0.00001 0.00000 -0.00137 -0.00138 -1.08770 D141 3.13990 0.00003 0.00002 0.00075 0.00077 3.14067 D142 -0.00253 0.00003 0.00001 0.00084 0.00085 -0.00168 D143 0.00087 0.00001 0.00001 0.00036 0.00037 0.00124 D144 -3.14156 0.00001 0.00000 0.00045 0.00045 -3.14111 D145 -3.13974 -0.00003 -0.00001 -0.00123 -0.00124 -3.14098 D146 -0.00032 -0.00002 -0.00001 -0.00090 -0.00090 -0.00122 D147 -0.00117 0.00001 -0.00001 0.00057 0.00056 -0.00060 D148 3.14085 -0.00001 -0.00001 -0.00026 -0.00026 3.14058 D149 3.14124 0.00001 0.00000 0.00049 0.00049 -3.14145 D150 0.00007 -0.00001 0.00000 -0.00034 -0.00034 -0.00026 D151 -3.12248 -0.00004 0.00003 -0.00652 -0.00649 -3.12897 D152 1.01625 0.00052 -0.00004 -0.00283 -0.00283 1.01342 D153 -0.98003 -0.00051 0.00010 -0.00857 -0.00852 -0.98856 D154 0.01818 -0.00004 0.00002 -0.00642 -0.00640 0.01178 D155 -2.12627 0.00052 -0.00006 -0.00273 -0.00274 -2.12901 D156 2.16062 -0.00050 0.00009 -0.00847 -0.00843 2.15219 D157 -0.00034 0.00003 0.00000 0.00123 0.00123 0.00089 D158 -3.14154 0.00000 0.00000 0.00015 0.00016 -3.14137 D159 0.00092 -0.00003 0.00001 -0.00127 -0.00126 -0.00034 D160 -3.14111 0.00000 0.00000 -0.00010 -0.00009 -3.14119 D161 -3.14109 -0.00001 0.00000 -0.00045 -0.00044 -3.14153 D162 0.00007 0.00001 0.00000 0.00072 0.00073 0.00080 D163 3.13954 0.00001 -0.00001 -0.00015 -0.00016 3.13939 D164 -1.06155 0.00008 -0.00004 0.00017 0.00013 -1.06142 D165 1.05678 -0.00006 0.00003 -0.00058 -0.00056 1.05623 D166 -1.00159 -0.00001 0.00011 0.00214 0.00226 -0.99932 D167 1.08050 0.00006 0.00008 0.00246 0.00255 1.08305 D168 -3.08434 -0.00008 0.00015 0.00170 0.00186 -3.08248 D169 0.99953 -0.00001 -0.00012 -0.00365 -0.00378 0.99575 D170 3.08161 0.00006 -0.00015 -0.00333 -0.00349 3.07812 D171 -1.08323 -0.00008 -0.00009 -0.00409 -0.00418 -1.08741 Item Value Threshold Converged? Maximum Force 0.005887 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.304478 0.001800 NO RMS Displacement 0.050981 0.001200 NO Predicted change in Energy=-3.938515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986885 -0.430764 -0.437605 2 6 0 3.484307 -1.675912 -0.767224 3 6 0 4.902048 -1.724646 -0.684571 4 6 0 5.515358 -0.549522 -0.301677 5 16 0 4.287747 0.667750 -0.012088 6 1 0 5.459286 -2.620768 -0.927465 7 6 0 2.666826 -2.867506 -1.201861 8 6 0 2.506628 -3.934988 -0.105408 9 1 0 3.154859 -3.320407 -2.071885 10 1 0 1.681185 -2.538220 -1.537530 11 1 0 1.935575 -4.788965 -0.479910 12 1 0 3.478505 -4.301478 0.235479 13 1 0 1.980601 -3.531644 0.763269 14 6 0 1.625330 0.080183 -0.407883 15 6 0 1.174110 1.303572 -0.841299 16 16 0 0.303880 -0.815336 0.309643 17 6 0 -0.212199 1.548512 -0.620270 18 1 0 1.827161 2.017524 -1.328154 19 6 0 -0.835764 0.483723 -0.001839 20 6 0 -2.224303 0.291180 0.400071 21 6 0 -2.695171 -0.173610 1.602445 22 16 0 -3.561408 0.550117 -0.699420 23 6 0 -4.111844 -0.321418 1.678649 24 1 0 -2.033416 -0.394356 2.431153 25 6 0 -4.734352 0.037850 0.501398 26 6 0 -6.148491 0.064030 0.140185 27 6 0 -6.746138 -0.467391 -0.973912 28 16 0 -7.335199 0.932640 1.096367 29 6 0 -8.150252 -0.213602 -1.074561 30 1 0 -6.192888 -1.047175 -1.702851 31 6 0 -8.601434 0.525666 -0.016064 32 1 0 -9.607708 0.856327 0.188672 33 6 0 -0.858233 2.866049 -0.975644 34 6 0 -0.437593 4.007389 -0.032991 35 1 0 -1.944448 2.769934 -0.957289 36 1 0 -0.587609 3.127594 -2.004721 37 1 0 -0.910259 4.947431 -0.330612 38 1 0 -0.733734 3.788484 0.995895 39 1 0 0.645323 4.156097 -0.044117 40 6 0 -4.797061 -0.872556 2.905732 41 6 0 -4.534900 -2.374785 3.111236 42 1 0 -5.872363 -0.701907 2.840026 43 1 0 -4.448508 -0.320646 3.785969 44 1 0 -5.034944 -2.733307 4.015167 45 1 0 -4.909533 -2.952894 2.262898 46 1 0 -3.466837 -2.584357 3.211921 47 6 0 -8.993056 -0.726820 -2.218528 48 6 0 -10.476804 -0.360891 -2.152917 49 1 0 -8.889721 -1.817675 -2.265493 50 1 0 -8.568395 -0.351216 -3.157375 51 1 0 -11.010117 -0.765403 -3.016305 52 1 0 -10.947969 -0.764568 -1.252463 53 1 0 -10.619783 0.723184 -2.151865 54 6 0 6.937941 -0.312194 -0.150068 55 6 0 7.646543 0.834919 0.188283 56 16 0 8.036565 -1.655725 -0.419335 57 6 0 9.055184 0.603483 0.220513 58 6 0 9.415773 -0.675541 -0.081441 59 1 0 9.780796 1.367011 0.461233 60 1 0 10.406656 -1.098914 -0.124687 61 6 0 7.017835 2.175703 0.488423 62 6 0 8.000384 3.303450 0.821709 63 1 0 6.316720 2.063612 1.322183 64 1 0 6.407638 2.483499 -0.367075 65 1 0 7.451704 4.225803 1.019631 66 1 0 8.593285 3.075845 1.710182 67 1 0 8.688249 3.499030 -0.003808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2425325 0.0269909 0.0259823 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4253.0442991369 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81252344 A.U. after 14 cycles Convg = 0.6040D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259373 -0.000122725 -0.000648353 2 6 0.000665739 0.000341620 0.000562627 3 6 -0.000164521 -0.000019337 -0.000744735 4 6 -0.001532591 -0.000307684 0.001759713 5 16 -0.000174456 -0.000078938 -0.001005265 6 1 0.000368778 -0.000139124 0.000154377 7 6 -0.000032140 -0.000011368 0.000098532 8 6 -0.000016287 0.000026799 -0.000020771 9 1 -0.000014496 0.000024760 0.000015297 10 1 0.000012877 -0.000048560 0.000041741 11 1 -0.000007844 0.000006880 -0.000003565 12 1 -0.000006892 -0.000003129 0.000001289 13 1 0.000020546 -0.000001516 -0.000001879 14 6 0.000251908 -0.000012642 0.000354622 15 6 0.000046794 0.000175696 -0.000361345 16 16 -0.000144983 0.000048194 -0.000004000 17 6 0.000092526 -0.000127828 0.000126533 18 1 -0.000035592 -0.000027336 0.000005872 19 6 -0.000157733 0.000106248 -0.000063080 20 6 0.000172299 -0.000150016 0.000082289 21 6 -0.000098970 0.000070488 0.000085997 22 16 -0.000040983 0.000000100 -0.000041219 23 6 0.000078491 0.000055611 0.000020272 24 1 -0.000005001 0.000000530 -0.000010596 25 6 -0.000042106 0.000017712 -0.000012988 26 6 0.000022556 0.000010267 0.000026958 27 6 0.000013955 -0.000065624 -0.000041621 28 16 -0.000032434 0.000007899 0.000003179 29 6 0.000012250 0.000000417 -0.000025339 30 1 -0.000002662 0.000016838 0.000012430 31 6 -0.000005632 -0.000009365 0.000009927 32 1 0.000007706 0.000004240 0.000025026 33 6 0.000032043 -0.000028913 -0.000025974 34 6 0.000017590 -0.000002703 0.000000088 35 1 0.000049506 0.000006332 -0.000027647 36 1 -0.000012993 -0.000006852 0.000005423 37 1 0.000000293 -0.000001347 0.000002497 38 1 0.000001356 -0.000011254 0.000002061 39 1 -0.000005026 0.000002487 -0.000007868 40 6 -0.000002219 -0.000065658 -0.000041135 41 6 -0.000008640 -0.000004740 -0.000006749 42 1 0.000018753 0.000051037 0.000001944 43 1 0.000010292 -0.000010902 0.000002388 44 1 -0.000000877 0.000003018 0.000011894 45 1 0.000000766 -0.000021840 -0.000017303 46 1 0.000001207 0.000020011 0.000026032 47 6 0.000043979 0.000037161 0.000003681 48 6 -0.000017558 -0.000025240 0.000008216 49 1 -0.000015105 0.000018069 -0.000003813 50 1 0.000005356 -0.000007102 0.000020874 51 1 0.000007686 0.000007673 0.000002202 52 1 -0.000010975 -0.000002615 -0.000004685 53 1 -0.000014794 -0.000003713 -0.000023027 54 6 0.001722529 0.000072328 -0.002122993 55 6 -0.000842640 0.000111516 0.001517291 56 16 -0.000067257 0.000255692 0.001881579 57 6 0.000292966 -0.000029709 0.000615507 58 6 -0.000346843 -0.000126219 -0.001108146 59 1 0.000021226 -0.000008933 -0.000388811 60 1 -0.000041389 0.000025377 0.000563315 61 6 0.000874120 -0.000070860 -0.000458151 62 6 -0.000809944 0.000071725 0.000130467 63 1 -0.000289268 0.000625142 -0.000413246 64 1 -0.000553986 -0.000620053 -0.000292148 65 1 -0.000009881 -0.000062344 -0.000826539 66 1 0.000234792 0.000607857 0.000281177 67 1 0.000204458 -0.000593535 0.000289675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122993 RMS 0.000389544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001314894 RMS 0.000209126 Search for a local minimum. Step number 4 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.09D+00 RLast= 9.45D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00231 0.00239 0.00251 0.00252 0.00255 Eigenvalues --- 0.00372 0.00625 0.00637 0.00638 0.00646 Eigenvalues --- 0.00763 0.01231 0.01253 0.01287 0.01298 Eigenvalues --- 0.01316 0.01318 0.01318 0.01327 0.01362 Eigenvalues --- 0.01420 0.01623 0.01627 0.01664 0.01675 Eigenvalues --- 0.01677 0.01680 0.01712 0.01770 0.01773 Eigenvalues --- 0.01798 0.01958 0.02025 0.02070 0.02072 Eigenvalues --- 0.02073 0.02097 0.02146 0.02153 0.02154 Eigenvalues --- 0.02204 0.02214 0.02245 0.02300 0.03791 Eigenvalues --- 0.03850 0.03942 0.04013 0.04020 0.05330 Eigenvalues --- 0.05349 0.05367 0.05372 0.05419 0.05421 Eigenvalues --- 0.05425 0.05453 0.05459 0.05474 0.05491 Eigenvalues --- 0.05492 0.05563 0.05653 0.05885 0.09369 Eigenvalues --- 0.09389 0.09514 0.09556 0.09841 0.12852 Eigenvalues --- 0.12862 0.12941 0.13133 0.13144 0.14808 Eigenvalues --- 0.15996 0.15998 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16055 Eigenvalues --- 0.16123 0.21448 0.21935 0.21939 0.21953 Eigenvalues --- 0.21980 0.22465 0.22794 0.23461 0.23586 Eigenvalues --- 0.23589 0.23772 0.23857 0.24932 0.24938 Eigenvalues --- 0.24944 0.24950 0.24960 0.24961 0.24990 Eigenvalues --- 0.24991 0.24991 0.24998 0.24998 0.24999 Eigenvalues --- 0.25000 0.25017 0.26108 0.26573 0.28613 Eigenvalues --- 0.28623 0.28643 0.29090 0.29446 0.29454 Eigenvalues --- 0.29505 0.29547 0.29626 0.30009 0.30100 Eigenvalues --- 0.31127 0.31291 0.31332 0.31381 0.31384 Eigenvalues --- 0.31453 0.31832 0.31852 0.31855 0.31864 Eigenvalues --- 0.32215 0.32952 0.34042 0.34044 0.34141 Eigenvalues --- 0.34147 0.34162 0.34164 0.34407 0.34408 Eigenvalues --- 0.34411 0.34411 0.34417 0.34430 0.34454 Eigenvalues --- 0.34459 0.34488 0.34492 0.34506 0.34529 Eigenvalues --- 0.34570 0.34723 0.34737 0.35011 0.35595 Eigenvalues --- 0.35603 0.35608 0.35612 0.36141 0.36408 Eigenvalues --- 0.36902 0.36992 0.37178 0.37463 0.39590 Eigenvalues --- 0.39830 0.39980 0.40337 0.40482 0.40948 Eigenvalues --- 0.46386 0.46505 0.46872 0.47451 0.48374 Eigenvalues --- 0.49400 0.49533 0.50630 0.51403 0.53128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.92007052D-05. Quartic linear search produced a step of 0.10969. Iteration 1 RMS(Cart)= 0.05794029 RMS(Int)= 0.00043013 Iteration 2 RMS(Cart)= 0.00112007 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60924 0.00071 0.00020 0.00171 0.00191 2.61115 R2 3.31648 -0.00036 -0.00023 -0.00120 -0.00143 3.31505 R3 2.74875 -0.00026 -0.00007 -0.00082 -0.00089 2.74785 R4 2.68527 -0.00060 -0.00034 -0.00191 -0.00225 2.68302 R5 2.85160 0.00011 0.00006 0.00041 0.00047 2.85207 R6 2.60732 -0.00103 0.00040 -0.00193 -0.00152 2.60580 R7 2.04627 0.00022 0.00004 0.00069 0.00074 2.04701 R8 3.31249 0.00063 0.00097 0.00262 0.00359 3.31608 R9 2.74046 0.00033 0.00112 -0.00065 0.00047 2.74093 R10 2.90759 0.00002 0.00000 0.00007 0.00007 2.90767 R11 2.07030 -0.00001 -0.00001 -0.00003 -0.00004 2.07026 R12 2.06369 -0.00002 0.00000 -0.00005 -0.00005 2.06363 R13 2.06632 0.00000 0.00000 0.00001 0.00001 2.06633 R14 2.06583 -0.00001 0.00000 -0.00002 -0.00003 2.06580 R15 2.06490 0.00000 0.00000 -0.00001 -0.00001 2.06489 R16 2.59666 0.00012 0.00004 0.00030 0.00034 2.59700 R17 3.30731 0.00010 0.00008 0.00041 0.00048 3.30779 R18 2.69291 -0.00017 -0.00003 -0.00048 -0.00051 2.69240 R19 2.04687 -0.00001 -0.00001 -0.00003 -0.00003 2.04684 R20 3.31827 0.00003 0.00002 0.00012 0.00014 3.31841 R21 2.60828 0.00014 0.00002 0.00031 0.00033 2.60861 R22 2.85314 0.00005 0.00001 0.00018 0.00019 2.85333 R23 2.75579 -0.00014 -0.00002 -0.00042 -0.00044 2.75535 R24 2.59344 0.00008 0.00002 0.00019 0.00021 2.59364 R25 3.30771 0.00001 0.00000 0.00004 0.00004 3.30775 R26 2.69551 -0.00003 0.00000 -0.00009 -0.00009 2.69542 R27 2.04702 -0.00001 0.00000 -0.00002 -0.00002 2.04701 R28 3.31655 -0.00001 0.00000 -0.00003 -0.00003 3.31652 R29 2.60653 0.00005 0.00001 0.00011 0.00011 2.60664 R30 2.85280 -0.00004 0.00000 -0.00013 -0.00013 2.85267 R31 2.75858 -0.00001 0.00000 -0.00004 -0.00004 2.75854 R32 2.59162 -0.00001 0.00000 -0.00002 -0.00002 2.59159 R33 3.31486 0.00001 0.00000 0.00006 0.00007 3.31493 R34 2.70308 -0.00003 0.00000 -0.00008 -0.00008 2.70300 R35 2.04718 0.00000 0.00000 0.00000 0.00000 2.04719 R36 3.27663 0.00001 0.00000 0.00005 0.00005 3.27668 R37 2.58451 -0.00003 0.00000 -0.00006 -0.00006 2.58444 R38 2.85491 -0.00001 0.00000 -0.00003 -0.00002 2.85489 R39 2.03866 -0.00002 0.00000 -0.00006 -0.00007 2.03860 R40 2.90809 0.00001 0.00000 0.00003 0.00003 2.90811 R41 2.06096 -0.00004 -0.00001 -0.00013 -0.00014 2.06083 R42 2.07064 0.00001 0.00000 0.00002 0.00002 2.07066 R43 2.06635 0.00000 0.00000 -0.00001 0.00000 2.06635 R44 2.06510 -0.00001 0.00000 -0.00004 -0.00004 2.06507 R45 2.06573 -0.00001 0.00000 -0.00002 -0.00002 2.06570 R46 2.90775 0.00001 -0.00001 0.00005 0.00004 2.90780 R47 2.06120 -0.00002 0.00000 -0.00006 -0.00007 2.06113 R48 2.07088 0.00000 0.00000 -0.00001 -0.00001 2.07087 R49 2.06635 0.00000 0.00000 0.00001 0.00001 2.06636 R50 2.06512 0.00000 0.00000 0.00001 0.00001 2.06512 R51 2.06562 0.00001 0.00000 0.00005 0.00005 2.06567 R52 2.89055 0.00004 0.00001 0.00014 0.00015 2.89070 R53 2.07255 0.00000 0.00000 0.00001 0.00001 2.07256 R54 2.07255 0.00001 0.00000 0.00003 0.00004 2.07258 R55 2.06447 -0.00001 0.00000 -0.00003 -0.00003 2.06444 R56 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R57 2.06635 0.00002 0.00000 0.00007 0.00007 2.06641 R58 2.62697 -0.00123 -0.00036 -0.00259 -0.00294 2.62402 R59 3.31891 0.00116 0.00218 0.00519 0.00737 3.32628 R60 2.69832 0.00015 -0.00027 0.00021 -0.00006 2.69826 R61 2.85534 0.00131 -0.00126 0.00444 0.00318 2.85852 R62 3.26061 0.00010 0.00138 0.00157 0.00294 3.26356 R63 2.57524 0.00008 -0.00060 -0.00015 -0.00074 2.57449 R64 2.04181 0.00020 0.00070 0.00044 0.00113 2.04294 R65 2.03790 0.00035 0.00021 0.00091 0.00112 2.03902 R66 2.89584 -0.00027 -0.00029 -0.00023 -0.00052 2.89532 R67 2.06947 0.00078 0.00072 0.00227 0.00299 2.07246 R68 2.06919 0.00087 0.00072 0.00259 0.00331 2.07250 R69 2.06228 0.00082 0.00064 0.00231 0.00295 2.06523 R70 2.06380 0.00067 0.00066 0.00181 0.00247 2.06627 R71 2.06395 0.00066 0.00067 0.00179 0.00246 2.06641 A1 1.93404 0.00017 -0.00020 0.00115 0.00095 1.93499 A2 2.29011 0.00018 0.00025 0.00069 0.00094 2.29105 A3 2.05896 -0.00036 -0.00005 -0.00185 -0.00191 2.05705 A4 1.95678 -0.00002 0.00016 0.00001 0.00017 1.95695 A5 2.19654 0.00010 -0.00013 0.00037 0.00024 2.19678 A6 2.12960 -0.00007 -0.00003 -0.00041 -0.00044 2.12916 A7 2.01577 -0.00017 0.00046 -0.00088 -0.00043 2.01534 A8 2.12794 0.00043 -0.00004 0.00276 0.00272 2.13067 A9 2.13926 -0.00026 -0.00042 -0.00190 -0.00232 2.13694 A10 1.90286 0.00063 -0.00078 0.00195 0.00117 1.90402 A11 2.21987 0.00014 0.00122 0.00057 0.00178 2.22165 A12 2.16046 -0.00077 -0.00044 -0.00251 -0.00296 2.15751 A13 1.61519 -0.00061 0.00037 -0.00225 -0.00189 1.61331 A14 1.98123 -0.00006 -0.00004 -0.00027 -0.00031 1.98091 A15 1.89005 0.00004 0.00002 0.00041 0.00042 1.89047 A16 1.91705 0.00002 0.00004 0.00004 0.00009 1.91714 A17 1.90232 0.00001 0.00002 0.00012 0.00014 1.90247 A18 1.91162 0.00002 -0.00003 -0.00003 -0.00006 1.91156 A19 1.85731 -0.00002 -0.00001 -0.00026 -0.00027 1.85704 A20 1.93066 0.00001 0.00000 0.00010 0.00010 1.93077 A21 1.94147 0.00000 0.00000 -0.00002 -0.00002 1.94144 A22 1.93965 -0.00001 -0.00001 -0.00008 -0.00009 1.93956 A23 1.88522 0.00000 0.00001 0.00002 0.00003 1.88525 A24 1.88510 0.00000 0.00000 0.00006 0.00006 1.88516 A25 1.87951 0.00000 0.00000 -0.00008 -0.00008 1.87943 A26 2.23150 -0.00020 -0.00003 -0.00092 -0.00095 2.23055 A27 2.13578 0.00024 0.00010 0.00103 0.00114 2.13692 A28 1.91446 -0.00004 -0.00007 -0.00021 -0.00029 1.91417 A29 2.00817 0.00005 0.00005 0.00024 0.00029 2.00846 A30 2.13015 0.00000 -0.00001 0.00002 0.00001 2.13016 A31 2.14475 -0.00005 -0.00003 -0.00029 -0.00032 2.14442 A32 1.60958 -0.00002 0.00004 -0.00004 0.00001 1.60958 A33 1.95670 0.00000 0.00003 -0.00001 0.00001 1.95672 A34 2.12910 -0.00015 -0.00005 -0.00066 -0.00071 2.12839 A35 2.19611 0.00015 0.00002 0.00069 0.00071 2.19682 A36 1.93584 0.00000 -0.00004 0.00000 -0.00004 1.93580 A37 2.06168 -0.00012 0.00002 -0.00052 -0.00050 2.06118 A38 2.28565 0.00012 0.00002 0.00052 0.00054 2.28619 A39 2.23047 0.00000 0.00001 -0.00003 -0.00002 2.23046 A40 2.13496 0.00003 0.00001 0.00012 0.00013 2.13508 A41 1.91595 -0.00003 -0.00002 -0.00014 -0.00016 1.91579 A42 2.00718 0.00002 0.00001 0.00010 0.00012 2.00729 A43 2.12901 0.00000 0.00000 -0.00001 -0.00001 2.12899 A44 2.14689 -0.00001 -0.00001 -0.00010 -0.00011 2.14678 A45 1.60838 0.00002 0.00002 0.00008 0.00010 1.60848 A46 1.95590 0.00000 0.00000 -0.00003 -0.00003 1.95586 A47 2.13182 -0.00002 0.00000 -0.00010 -0.00011 2.13171 A48 2.19444 0.00002 0.00001 0.00010 0.00011 2.19455 A49 1.93732 0.00000 -0.00001 -0.00001 -0.00002 1.93730 A50 2.06337 -0.00013 -0.00003 -0.00056 -0.00059 2.06278 A51 2.28243 0.00013 0.00004 0.00059 0.00063 2.28306 A52 2.23474 -0.00010 0.00000 -0.00047 -0.00047 2.23427 A53 2.12865 0.00012 0.00001 0.00051 0.00051 2.12916 A54 1.91759 -0.00002 -0.00001 -0.00007 -0.00008 1.91750 A55 2.00004 0.00002 0.00001 0.00008 0.00009 2.00013 A56 2.13110 -0.00001 -0.00001 -0.00008 -0.00009 2.13102 A57 2.15187 0.00000 0.00000 -0.00001 -0.00001 2.15185 A58 1.59890 -0.00001 0.00001 0.00000 0.00001 1.59891 A59 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A60 2.14197 -0.00005 0.00001 -0.00021 -0.00021 2.14177 A61 2.19646 0.00005 -0.00001 0.00021 0.00021 2.19666 A62 1.96330 0.00000 -0.00001 0.00000 -0.00001 1.96329 A63 2.07999 0.00001 0.00000 0.00004 0.00004 2.08003 A64 2.23988 -0.00001 0.00000 -0.00004 -0.00004 2.23984 A65 1.96716 0.00000 -0.00001 -0.00001 -0.00002 1.96714 A66 1.92335 0.00003 0.00004 0.00032 0.00036 1.92371 A67 1.90040 0.00000 0.00000 -0.00006 -0.00006 1.90035 A68 1.90423 -0.00002 -0.00002 -0.00016 -0.00018 1.90405 A69 1.90789 0.00000 -0.00001 -0.00009 -0.00010 1.90779 A70 1.85753 0.00000 0.00000 0.00001 0.00000 1.85754 A71 1.93127 0.00000 0.00000 -0.00003 -0.00003 1.93124 A72 1.93273 0.00000 0.00000 -0.00001 -0.00001 1.93272 A73 1.94491 0.00001 0.00000 0.00008 0.00008 1.94499 A74 1.88739 0.00000 0.00000 -0.00001 -0.00001 1.88738 A75 1.88441 0.00000 0.00000 -0.00003 -0.00003 1.88439 A76 1.88104 0.00000 0.00000 -0.00001 0.00000 1.88104 A77 1.96888 -0.00004 0.00000 -0.00021 -0.00020 1.96867 A78 1.91919 0.00005 0.00001 0.00038 0.00039 1.91958 A79 1.90145 0.00000 0.00000 -0.00003 -0.00004 1.90142 A80 1.90578 -0.00003 -0.00001 -0.00033 -0.00034 1.90544 A81 1.90733 0.00004 0.00001 0.00029 0.00030 1.90764 A82 1.85788 -0.00001 -0.00001 -0.00010 -0.00011 1.85777 A83 1.93114 0.00002 0.00000 0.00014 0.00014 1.93128 A84 1.93305 -0.00005 -0.00002 -0.00040 -0.00042 1.93263 A85 1.94546 0.00005 0.00002 0.00036 0.00037 1.94583 A86 1.88758 0.00001 0.00000 0.00000 0.00001 1.88758 A87 1.88371 -0.00002 0.00000 -0.00007 -0.00008 1.88363 A88 1.88079 0.00000 0.00000 -0.00003 -0.00003 1.88076 A89 2.01241 0.00008 0.00001 0.00041 0.00042 2.01283 A90 1.89415 -0.00003 0.00000 -0.00012 -0.00012 1.89403 A91 1.89215 -0.00002 -0.00001 -0.00004 -0.00006 1.89209 A92 1.90835 -0.00002 0.00001 -0.00011 -0.00010 1.90824 A93 1.90750 -0.00002 -0.00001 -0.00011 -0.00012 1.90739 A94 1.84159 0.00001 0.00000 -0.00007 -0.00007 1.84152 A95 1.92949 -0.00002 0.00000 -0.00014 -0.00014 1.92935 A96 1.94439 0.00001 0.00001 0.00011 0.00011 1.94450 A97 1.94341 0.00003 -0.00001 0.00021 0.00020 1.94361 A98 1.87943 0.00000 0.00000 -0.00009 -0.00009 1.87933 A99 1.87971 -0.00001 0.00000 -0.00005 -0.00005 1.87966 A100 1.88478 -0.00002 0.00000 -0.00004 -0.00004 1.88474 A101 2.29231 -0.00027 0.00024 0.00003 0.00027 2.29258 A102 2.06282 -0.00040 0.00089 -0.00259 -0.00170 2.06112 A103 1.92805 0.00067 -0.00113 0.00257 0.00143 1.92949 A104 1.95477 -0.00017 0.00132 -0.00090 0.00042 1.95519 A105 2.17546 -0.00016 -0.00083 -0.00075 -0.00158 2.17388 A106 2.15295 0.00033 -0.00049 0.00165 0.00116 2.15411 A107 1.60622 -0.00083 -0.00009 -0.00377 -0.00386 1.60236 A108 1.99123 -0.00012 -0.00009 -0.00029 -0.00038 1.99085 A109 2.15676 -0.00028 -0.00010 -0.00185 -0.00195 2.15481 A110 2.13519 0.00040 0.00019 0.00214 0.00233 2.13752 A111 1.94449 0.00046 -0.00001 0.00239 0.00238 1.94687 A112 2.09854 -0.00068 -0.00076 -0.00489 -0.00565 2.09289 A113 2.24015 0.00022 0.00077 0.00250 0.00327 2.24343 A114 2.01468 -0.00004 -0.00165 0.00084 -0.00081 2.01387 A115 1.90371 0.00013 0.00116 0.00126 0.00241 1.90612 A116 1.90299 0.00006 0.00119 0.00126 0.00245 1.90544 A117 1.89677 -0.00013 -0.00011 -0.00206 -0.00216 1.89461 A118 1.89691 0.00001 0.00001 -0.00033 -0.00031 1.89660 A119 1.84090 -0.00002 -0.00052 -0.00119 -0.00172 1.83918 A120 1.91672 0.00033 -0.00069 0.00260 0.00192 1.91864 A121 1.95159 -0.00034 -0.00037 -0.00238 -0.00276 1.94883 A122 1.95111 -0.00027 -0.00031 -0.00191 -0.00223 1.94888 A123 1.87711 0.00005 0.00058 0.00077 0.00135 1.87846 A124 1.87798 0.00001 0.00056 0.00041 0.00097 1.87895 A125 1.88631 0.00024 0.00032 0.00068 0.00099 1.88730 D1 -0.00924 -0.00004 0.00010 -0.00264 -0.00253 -0.01177 D2 -3.12671 -0.00001 -0.00004 -0.00085 -0.00089 -3.12760 D3 3.11844 -0.00006 -0.00016 -0.00360 -0.00375 3.11469 D4 0.00098 -0.00004 -0.00030 -0.00181 -0.00211 -0.00114 D5 0.01352 0.00002 -0.00014 0.00218 0.00203 0.01555 D6 -3.11623 0.00003 0.00008 0.00298 0.00305 -3.11318 D7 -2.40897 -0.00022 -0.00205 -0.01869 -0.02075 -2.42972 D8 0.79637 -0.00019 -0.00200 -0.01643 -0.01843 0.77794 D9 0.71791 -0.00024 -0.00233 -0.01969 -0.02202 0.69589 D10 -2.35994 -0.00021 -0.00228 -0.01743 -0.01970 -2.37964 D11 -0.00168 0.00004 0.00000 0.00184 0.00184 0.00017 D12 -3.12149 0.00007 0.00007 0.00326 0.00332 -3.11817 D13 3.11686 0.00001 0.00014 0.00015 0.00029 3.11714 D14 -0.00296 0.00004 0.00020 0.00157 0.00177 -0.00119 D15 -1.82142 0.00003 0.00035 0.00546 0.00581 -1.81561 D16 2.34681 0.00002 0.00034 0.00520 0.00553 2.35234 D17 0.32520 0.00002 0.00032 0.00526 0.00558 0.33078 D18 1.34653 0.00005 0.00019 0.00740 0.00759 1.35412 D19 -0.76843 0.00005 0.00018 0.00714 0.00731 -0.76111 D20 -2.79003 0.00005 0.00016 0.00720 0.00736 -2.78267 D21 0.01165 -0.00002 -0.00012 -0.00015 -0.00027 0.01139 D22 -3.12966 -0.00006 -0.00019 -0.00394 -0.00414 -3.13379 D23 3.13131 -0.00004 -0.00017 -0.00151 -0.00168 3.12963 D24 -0.01000 -0.00008 -0.00024 -0.00531 -0.00555 -0.01555 D25 -0.01408 -0.00001 0.00015 -0.00115 -0.00100 -0.01508 D26 3.12724 0.00004 0.00022 0.00249 0.00270 3.12994 D27 3.10333 -0.00007 -0.00340 -0.03359 -0.03699 3.06634 D28 -0.04056 -0.00003 -0.00335 -0.03064 -0.03400 -0.07456 D29 -0.03794 -0.00012 -0.00348 -0.03791 -0.04138 -0.07933 D30 3.10135 -0.00008 -0.00343 -0.03496 -0.03840 3.06296 D31 -3.10984 -0.00002 -0.00019 -0.00320 -0.00340 -3.11323 D32 -1.01459 -0.00001 -0.00018 -0.00312 -0.00330 -1.01789 D33 1.07946 -0.00002 -0.00019 -0.00328 -0.00348 1.07598 D34 -1.00178 0.00000 -0.00018 -0.00278 -0.00296 -1.00474 D35 1.09346 0.00001 -0.00017 -0.00269 -0.00286 1.09060 D36 -3.09568 0.00000 -0.00018 -0.00286 -0.00304 -3.09872 D37 1.02374 -0.00001 -0.00020 -0.00304 -0.00324 1.02050 D38 3.11898 -0.00001 -0.00019 -0.00296 -0.00314 3.11584 D39 -1.07016 -0.00001 -0.00020 -0.00312 -0.00332 -1.07348 D40 -3.08873 -0.00001 0.00033 -0.00021 0.00012 -3.08862 D41 0.06870 0.00002 0.00022 0.00151 0.00173 0.07043 D42 -0.00432 -0.00003 0.00029 -0.00220 -0.00191 -0.00623 D43 -3.13007 0.00000 0.00018 -0.00048 -0.00029 -3.13036 D44 3.09390 0.00000 -0.00036 0.00085 0.00049 3.09439 D45 0.00576 0.00004 -0.00032 0.00278 0.00246 0.00822 D46 -0.00012 0.00000 -0.00009 0.00015 0.00006 -0.00006 D47 3.09036 0.00001 -0.00018 0.00044 0.00026 3.09061 D48 3.12548 -0.00003 0.00002 -0.00159 -0.00157 3.12391 D49 -0.06723 -0.00002 -0.00007 -0.00130 -0.00137 -0.06859 D50 -0.00593 -0.00004 0.00027 -0.00275 -0.00248 -0.00841 D51 3.13057 -0.00005 0.00023 -0.00318 -0.00295 3.12762 D52 0.00452 0.00003 -0.00016 0.00199 0.00183 0.00635 D53 -3.13112 0.00004 -0.00010 0.00249 0.00239 -3.12874 D54 -3.08360 0.00003 -0.00006 0.00174 0.00167 -3.08192 D55 0.06394 0.00004 -0.00001 0.00224 0.00223 0.06617 D56 -1.24834 0.00002 0.00026 0.00338 0.00363 -1.24470 D57 2.90305 0.00003 0.00026 0.00336 0.00362 2.90667 D58 0.87179 0.00001 0.00024 0.00321 0.00345 0.87524 D59 1.83484 0.00002 0.00015 0.00368 0.00383 1.83867 D60 -0.29695 0.00003 0.00016 0.00366 0.00382 -0.29314 D61 -2.32822 0.00001 0.00014 0.00351 0.00364 -2.32458 D62 0.82634 -0.00007 -0.00085 -0.00618 -0.00703 0.81931 D63 -2.24388 -0.00005 -0.00098 -0.00499 -0.00596 -2.24984 D64 -2.32155 -0.00008 -0.00091 -0.00671 -0.00762 -2.32917 D65 0.89142 -0.00006 -0.00103 -0.00552 -0.00655 0.88487 D66 -3.08620 0.00001 -0.00013 0.00054 0.00041 -3.08578 D67 0.07118 0.00002 -0.00007 0.00085 0.00078 0.07197 D68 -0.00869 -0.00001 -0.00002 -0.00052 -0.00053 -0.00923 D69 -3.13450 0.00000 0.00005 -0.00021 -0.00016 -3.13466 D70 3.09129 -0.00001 0.00012 -0.00086 -0.00074 3.09055 D71 0.00962 0.00000 0.00001 0.00014 0.00015 0.00977 D72 0.00246 0.00001 0.00001 0.00075 0.00076 0.00322 D73 3.09795 0.00000 0.00011 -0.00013 -0.00002 3.09793 D74 3.12808 0.00000 -0.00005 0.00044 0.00038 3.12847 D75 -0.05961 0.00000 0.00005 -0.00044 -0.00039 -0.06000 D76 -0.00843 0.00000 -0.00001 0.00027 0.00027 -0.00816 D77 3.12248 0.00003 -0.00006 0.00190 0.00184 3.12432 D78 0.00502 -0.00001 0.00000 -0.00061 -0.00060 0.00442 D79 -3.12414 -0.00004 0.00006 -0.00249 -0.00243 -3.12657 D80 -3.08849 0.00000 -0.00011 0.00032 0.00021 -3.08828 D81 0.06554 -0.00003 -0.00005 -0.00157 -0.00161 0.06393 D82 -1.22144 -0.00003 -0.00013 -0.00387 -0.00400 -1.22544 D83 2.92979 -0.00001 -0.00013 -0.00358 -0.00371 2.92608 D84 0.89985 -0.00002 -0.00012 -0.00366 -0.00378 0.89607 D85 1.86752 -0.00005 -0.00002 -0.00488 -0.00489 1.86263 D86 -0.26444 -0.00002 -0.00001 -0.00459 -0.00460 -0.26904 D87 -2.29438 -0.00003 0.00000 -0.00466 -0.00467 -2.29905 D88 0.87861 -0.00003 -0.00029 -0.00229 -0.00259 0.87603 D89 -2.18404 -0.00002 -0.00020 -0.00165 -0.00186 -2.18590 D90 -2.27615 0.00000 -0.00036 -0.00029 -0.00065 -2.27680 D91 0.94438 0.00001 -0.00026 0.00035 0.00008 0.94446 D92 -3.08706 0.00000 0.00007 0.00044 0.00051 -3.08655 D93 0.07384 0.00002 0.00005 0.00100 0.00104 0.07488 D94 -0.01666 0.00000 -0.00002 -0.00011 -0.00012 -0.01678 D95 -3.13895 0.00001 -0.00003 0.00044 0.00041 -3.13854 D96 3.09426 -0.00002 -0.00004 -0.00063 -0.00067 3.09359 D97 0.01875 0.00000 0.00003 -0.00007 -0.00004 0.01872 D98 0.00436 0.00001 -0.00002 0.00029 0.00027 0.00463 D99 -3.12914 0.00001 -0.00006 0.00071 0.00064 -3.12850 D100 3.12639 -0.00001 0.00000 -0.00027 -0.00027 3.12613 D101 -0.00711 0.00000 -0.00005 0.00015 0.00010 -0.00700 D102 -0.01687 0.00001 -0.00004 0.00024 0.00020 -0.01667 D103 3.11786 -0.00001 -0.00001 -0.00059 -0.00060 3.11727 D104 0.01041 -0.00001 0.00004 -0.00034 -0.00029 0.01012 D105 -3.12355 0.00001 0.00000 0.00059 0.00059 -3.12296 D106 -3.13958 -0.00001 0.00009 -0.00077 -0.00068 -3.14026 D107 0.00965 0.00000 0.00005 0.00015 0.00020 0.00985 D108 3.13682 0.00002 0.00034 0.00340 0.00374 3.14056 D109 0.98991 0.00001 0.00032 0.00335 0.00367 0.99359 D110 -1.00212 0.00002 0.00032 0.00352 0.00384 -0.99828 D111 0.00452 0.00002 0.00029 0.00388 0.00417 0.00869 D112 -2.14239 0.00002 0.00026 0.00384 0.00410 -2.13829 D113 2.14876 0.00003 0.00027 0.00400 0.00427 2.15303 D114 3.12445 -0.00001 -0.00010 -0.00021 -0.00032 3.12414 D115 -1.06609 -0.00001 -0.00011 -0.00025 -0.00035 -1.06645 D116 1.02754 -0.00001 -0.00010 -0.00021 -0.00031 1.02723 D117 -1.01620 0.00001 -0.00008 0.00007 0.00000 -1.01620 D118 1.07644 0.00001 -0.00008 0.00004 -0.00004 1.07640 D119 -3.11311 0.00001 -0.00007 0.00008 0.00000 -3.11311 D120 1.00858 0.00000 -0.00009 -0.00006 -0.00015 1.00843 D121 3.10122 0.00000 -0.00010 -0.00010 -0.00019 3.10103 D122 -1.08833 0.00000 -0.00009 -0.00006 -0.00015 -1.08848 D123 3.12784 0.00000 0.00025 0.00150 0.00174 3.12959 D124 -1.06235 -0.00001 0.00024 0.00132 0.00157 -1.06078 D125 1.03155 -0.00001 0.00024 0.00126 0.00150 1.03305 D126 -1.01585 0.00002 0.00026 0.00161 0.00187 -1.01399 D127 1.07714 0.00001 0.00025 0.00144 0.00169 1.07883 D128 -3.11215 0.00001 0.00025 0.00137 0.00162 -3.11053 D129 1.00989 0.00001 0.00024 0.00147 0.00171 1.01161 D130 3.10289 0.00000 0.00024 0.00130 0.00154 3.10443 D131 -1.08640 0.00000 0.00024 0.00123 0.00147 -1.08493 D132 3.13716 0.00000 -0.00017 0.00017 0.00000 3.13716 D133 -1.05693 0.00000 -0.00017 0.00003 -0.00013 -1.05707 D134 1.04835 0.00001 -0.00017 0.00020 0.00003 1.04838 D135 -1.00668 0.00001 -0.00015 0.00022 0.00007 -1.00661 D136 1.08242 0.00000 -0.00015 0.00008 -0.00007 1.08235 D137 -3.09548 0.00001 -0.00015 0.00024 0.00009 -3.09539 D138 1.00111 -0.00001 -0.00015 0.00002 -0.00013 1.00098 D139 3.09020 -0.00001 -0.00015 -0.00012 -0.00027 3.08993 D140 -1.08770 0.00000 -0.00015 0.00004 -0.00011 -1.08781 D141 3.14067 0.00011 0.00008 0.00654 0.00662 -3.13589 D142 -0.00168 0.00008 0.00009 0.00369 0.00379 0.00211 D143 0.00124 0.00007 0.00004 0.00377 0.00381 0.00505 D144 -3.14111 0.00004 0.00005 0.00093 0.00098 -3.14013 D145 -3.14098 -0.00010 -0.00014 -0.00588 -0.00601 3.13620 D146 -0.00122 -0.00007 -0.00010 -0.00352 -0.00361 -0.00484 D147 -0.00060 -0.00004 0.00006 -0.00211 -0.00205 -0.00265 D148 3.14058 -0.00002 -0.00003 -0.00153 -0.00156 3.13902 D149 -3.14145 0.00000 0.00005 0.00069 0.00075 -3.14070 D150 -0.00026 0.00001 -0.00004 0.00127 0.00123 0.00097 D151 -3.12897 0.00002 -0.00071 0.02038 0.01967 -3.10930 D152 1.01342 0.00012 -0.00031 0.02150 0.02119 1.03462 D153 -0.98856 0.00005 -0.00093 0.02154 0.02060 -0.96796 D154 0.01178 -0.00001 -0.00070 0.01722 0.01652 0.02830 D155 -2.12901 0.00009 -0.00030 0.01834 0.01805 -2.11096 D156 2.15219 0.00001 -0.00092 0.01839 0.01746 2.16965 D157 0.00089 0.00005 0.00014 0.00235 0.00248 0.00337 D158 -3.14137 0.00002 0.00002 0.00118 0.00120 -3.14017 D159 -0.00034 -0.00002 -0.00014 -0.00061 -0.00075 -0.00109 D160 -3.14119 0.00001 -0.00001 0.00068 0.00067 -3.14052 D161 -3.14153 -0.00003 -0.00005 -0.00118 -0.00123 3.14042 D162 0.00080 0.00000 0.00008 0.00011 0.00019 0.00099 D163 3.13939 0.00001 -0.00002 0.00073 0.00071 3.14010 D164 -1.06142 0.00007 0.00001 0.00190 0.00191 -1.05951 D165 1.05623 -0.00005 -0.00006 -0.00028 -0.00034 1.05589 D166 -0.99932 0.00004 0.00025 0.00137 0.00162 -0.99770 D167 1.08305 0.00011 0.00028 0.00254 0.00282 1.08587 D168 -3.08248 -0.00002 0.00020 0.00036 0.00057 -3.08191 D169 0.99575 -0.00005 -0.00041 -0.00127 -0.00169 0.99406 D170 3.07812 0.00002 -0.00038 -0.00010 -0.00049 3.07763 D171 -1.08741 -0.00011 -0.00046 -0.00228 -0.00274 -1.09016 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.383013 0.001800 NO RMS Displacement 0.058458 0.001200 NO Predicted change in Energy=-5.397368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987144 -0.424105 -0.425791 2 6 0 3.484130 -1.662338 -0.785018 3 6 0 4.901305 -1.710893 -0.713847 4 6 0 5.515049 -0.544268 -0.309175 5 16 0 4.287688 0.666731 0.016980 6 1 0 5.460669 -2.599013 -0.981701 7 6 0 2.665379 -2.845635 -1.240306 8 6 0 2.506166 -3.932509 -0.162874 9 1 0 3.151658 -3.283068 -2.119158 10 1 0 1.679437 -2.509944 -1.568568 11 1 0 1.931323 -4.777982 -0.550653 12 1 0 3.478243 -4.307763 0.167708 13 1 0 1.984548 -3.543507 0.714946 14 6 0 1.626420 0.086442 -0.379048 15 6 0 1.178852 1.327763 -0.763017 16 16 0 0.301089 -0.833991 0.299348 17 6 0 -0.207437 1.566419 -0.536802 18 1 0 1.834496 2.059409 -1.219106 19 6 0 -0.835457 0.478291 0.035144 20 6 0 -2.225911 0.270800 0.421868 21 6 0 -2.702934 -0.249318 1.599015 22 16 0 -3.557895 0.583894 -0.669754 23 6 0 -4.120187 -0.397163 1.662453 24 1 0 -2.045209 -0.510370 2.419158 25 6 0 -4.736957 0.018090 0.500629 26 6 0 -6.149075 0.062289 0.133406 27 6 0 -6.740119 -0.414562 -1.008543 28 16 0 -7.341364 0.884808 1.122888 29 6 0 -8.143473 -0.155423 -1.105470 30 1 0 -6.182669 -0.959376 -1.760885 31 6 0 -8.600862 0.532647 -0.015627 32 1 0 -9.608331 0.853283 0.198759 33 6 0 -0.848634 2.899314 -0.840298 34 6 0 -0.424381 4.001141 0.146728 35 1 0 -1.935156 2.806824 -0.826235 36 1 0 -0.576367 3.200231 -1.858131 37 1 0 -0.893295 4.953921 -0.114032 38 1 0 -0.722134 3.743117 1.166016 39 1 0 0.659076 4.146122 0.142145 40 6 0 -4.811486 -1.004172 2.859300 41 6 0 -4.557813 -2.516134 2.990976 42 1 0 -5.885733 -0.825019 2.799831 43 1 0 -4.462353 -0.497994 3.766380 44 1 0 -5.063427 -2.916590 3.873965 45 1 0 -4.932091 -3.049052 2.113387 46 1 0 -3.491301 -2.736500 3.085138 47 6 0 -8.979274 -0.613393 -2.277664 48 6 0 -10.462513 -0.246026 -2.206965 49 1 0 -8.878806 -1.701343 -2.373225 50 1 0 -8.546345 -0.197128 -3.195372 51 1 0 -10.990068 -0.609406 -3.091893 52 1 0 -10.942002 -0.688568 -1.329459 53 1 0 -10.602615 0.837354 -2.157966 54 6 0 6.937812 -0.306823 -0.157088 55 6 0 7.646830 0.842840 0.164946 56 16 0 8.035421 -1.659875 -0.407656 57 6 0 9.055544 0.611941 0.196491 58 6 0 9.414764 -0.671020 -0.088114 59 1 0 9.780601 1.380588 0.424979 60 1 0 10.404518 -1.098808 -0.128509 61 6 0 7.016647 2.188794 0.446768 62 6 0 8.000470 3.326692 0.737847 63 1 0 6.330184 2.094983 1.296897 64 1 0 6.387932 2.477422 -0.404235 65 1 0 7.452888 4.253505 0.926379 66 1 0 8.610325 3.116937 1.620828 67 1 0 8.672983 3.504571 -0.105848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2424007 0.0270141 0.0259676 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4253.2834469027 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81258572 A.U. after 13 cycles Convg = 0.7301D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104987 0.000101147 -0.000176921 2 6 -0.000266706 0.000154988 -0.000040952 3 6 0.000473330 0.000010135 -0.000239491 4 6 -0.000543720 -0.000304657 0.000421331 5 16 0.000098975 -0.000073871 0.000137502 6 1 0.000075360 -0.000147334 -0.000053943 7 6 -0.000002282 -0.000020636 -0.000006135 8 6 -0.000008537 0.000028374 -0.000038774 9 1 0.000020691 0.000041717 0.000009056 10 1 -0.000020094 -0.000052157 0.000041805 11 1 -0.000003106 0.000002489 -0.000001827 12 1 0.000008226 -0.000004922 0.000002198 13 1 0.000007914 -0.000002211 0.000005924 14 6 0.000191175 0.000213904 0.000272659 15 6 0.000010382 0.000037804 -0.000232612 16 16 -0.000197907 -0.000191350 0.000097770 17 6 -0.000007574 -0.000089146 0.000107054 18 1 -0.000038847 -0.000038237 0.000010004 19 6 -0.000054458 0.000132607 -0.000199676 20 6 0.000152332 -0.000078935 0.000051690 21 6 -0.000091795 0.000050529 -0.000012803 22 16 -0.000017203 0.000009654 -0.000006585 23 6 0.000067045 -0.000020891 0.000046071 24 1 -0.000004197 0.000015324 -0.000024681 25 6 -0.000040373 0.000041892 0.000027505 26 6 0.000043453 0.000053025 -0.000036820 27 6 0.000009720 -0.000065602 0.000013817 28 16 -0.000012501 0.000002792 0.000002356 29 6 -0.000023850 -0.000018757 -0.000052866 30 1 -0.000002746 0.000006105 0.000008161 31 6 -0.000008330 0.000007551 0.000022107 32 1 -0.000002075 -0.000001800 0.000004635 33 6 0.000029861 -0.000032998 -0.000005037 34 6 0.000010528 0.000001685 0.000014645 35 1 0.000003116 0.000020671 0.000014296 36 1 -0.000017794 -0.000011312 -0.000000307 37 1 -0.000003465 -0.000006239 0.000004468 38 1 0.000011898 -0.000007944 0.000001301 39 1 -0.000000690 0.000003548 -0.000007783 40 6 0.000006323 -0.000035088 -0.000052669 41 6 -0.000020250 -0.000012767 0.000006214 42 1 -0.000008441 0.000028214 -0.000019420 43 1 0.000008898 -0.000010628 0.000017831 44 1 0.000000236 0.000008035 0.000007443 45 1 -0.000005517 0.000000316 0.000002646 46 1 0.000007238 -0.000001515 0.000014222 47 6 0.000065146 0.000027443 0.000009318 48 6 0.000015733 -0.000017433 0.000010392 49 1 -0.000022210 0.000014564 0.000002179 50 1 0.000001958 0.000003754 0.000014713 51 1 -0.000001029 0.000004622 0.000009571 52 1 -0.000010122 0.000002512 -0.000002209 53 1 -0.000020963 -0.000001566 -0.000014677 54 6 0.000516555 0.000236119 -0.000184130 55 6 -0.000992680 -0.000174890 0.000235128 56 16 0.000258635 0.000079720 -0.000429234 57 6 0.000736339 0.000098018 0.000280137 58 6 -0.000315287 -0.000033254 0.000151960 59 1 -0.000227846 -0.000007167 0.000048729 60 1 -0.000018070 0.000000993 -0.000025690 61 6 -0.000040032 -0.000183114 -0.000827759 62 6 -0.000002046 -0.000012134 -0.000010661 63 1 0.000153625 -0.000029356 0.000235454 64 1 0.000120832 0.000236709 0.000306943 65 1 0.000153012 0.000026847 0.000228897 66 1 -0.000071214 -0.000169485 -0.000133646 67 1 -0.000029590 0.000153591 -0.000060823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992680 RMS 0.000160184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000564726 RMS 0.000085942 Search for a local minimum. Step number 5 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.15D+00 RLast= 1.05D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00128 0.00240 0.00251 0.00253 0.00256 Eigenvalues --- 0.00372 0.00610 0.00629 0.00638 0.00642 Eigenvalues --- 0.00763 0.01085 0.01234 0.01289 0.01298 Eigenvalues --- 0.01316 0.01317 0.01323 0.01339 0.01362 Eigenvalues --- 0.01421 0.01622 0.01646 0.01669 0.01675 Eigenvalues --- 0.01677 0.01695 0.01712 0.01768 0.01772 Eigenvalues --- 0.01802 0.01956 0.02025 0.02067 0.02071 Eigenvalues --- 0.02076 0.02084 0.02145 0.02153 0.02155 Eigenvalues --- 0.02188 0.02214 0.02252 0.02300 0.03789 Eigenvalues --- 0.03853 0.03945 0.04014 0.04021 0.05330 Eigenvalues --- 0.05349 0.05368 0.05373 0.05417 0.05421 Eigenvalues --- 0.05425 0.05452 0.05474 0.05492 0.05492 Eigenvalues --- 0.05550 0.05564 0.05683 0.05882 0.09370 Eigenvalues --- 0.09387 0.09511 0.09845 0.09972 0.12853 Eigenvalues --- 0.12857 0.12939 0.13114 0.13147 0.15479 Eigenvalues --- 0.15905 0.15996 0.15997 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16078 Eigenvalues --- 0.16272 0.21800 0.21935 0.21939 0.21953 Eigenvalues --- 0.22165 0.22491 0.22742 0.23461 0.23574 Eigenvalues --- 0.23586 0.23771 0.23910 0.24652 0.24937 Eigenvalues --- 0.24939 0.24945 0.24953 0.24960 0.24969 Eigenvalues --- 0.24990 0.24991 0.24993 0.24998 0.24999 Eigenvalues --- 0.24999 0.25045 0.25873 0.27015 0.28613 Eigenvalues --- 0.28622 0.28643 0.29370 0.29446 0.29454 Eigenvalues --- 0.29504 0.29625 0.30009 0.30055 0.30474 Eigenvalues --- 0.31289 0.31330 0.31378 0.31382 0.31450 Eigenvalues --- 0.31743 0.31836 0.31852 0.31856 0.32148 Eigenvalues --- 0.32912 0.33521 0.34043 0.34044 0.34147 Eigenvalues --- 0.34160 0.34163 0.34406 0.34408 0.34409 Eigenvalues --- 0.34411 0.34417 0.34430 0.34454 0.34456 Eigenvalues --- 0.34485 0.34491 0.34503 0.34526 0.34533 Eigenvalues --- 0.34583 0.34728 0.34738 0.35013 0.35595 Eigenvalues --- 0.35603 0.35612 0.35713 0.36141 0.36609 Eigenvalues --- 0.36986 0.37084 0.37254 0.38022 0.39529 Eigenvalues --- 0.39830 0.40028 0.40337 0.40488 0.44989 Eigenvalues --- 0.46416 0.46513 0.46776 0.47452 0.49016 Eigenvalues --- 0.49396 0.49530 0.50631 0.51103 0.56070 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.88936291D-04. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.22833056 RMS(Int)= 0.01221865 Iteration 2 RMS(Cart)= 0.07810327 RMS(Int)= 0.00123950 Iteration 3 RMS(Cart)= 0.00306560 RMS(Int)= 0.00001233 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00001225 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 0.00002 0.00382 0.00071 0.00452 2.61567 R2 3.31505 0.00008 -0.00286 0.00006 -0.00280 3.31225 R3 2.74785 -0.00010 -0.00178 -0.00075 -0.00253 2.74532 R4 2.68302 0.00025 -0.00451 0.00003 -0.00448 2.67853 R5 2.85207 0.00001 0.00094 0.00019 0.00113 2.85320 R6 2.60580 -0.00045 -0.00304 -0.00027 -0.00330 2.60250 R7 2.04701 -0.00004 0.00147 -0.00012 0.00135 2.04836 R8 3.31608 -0.00009 0.00719 0.00205 0.00924 3.32532 R9 2.74093 0.00021 0.00093 0.00057 0.00150 2.74243 R10 2.90767 0.00000 0.00014 0.00002 0.00016 2.90782 R11 2.07026 -0.00002 -0.00007 -0.00012 -0.00019 2.07007 R12 2.06363 0.00001 -0.00011 0.00006 -0.00005 2.06359 R13 2.06633 0.00000 0.00002 0.00001 0.00003 2.06635 R14 2.06580 0.00001 -0.00005 0.00001 -0.00004 2.06576 R15 2.06489 -0.00001 -0.00003 -0.00005 -0.00008 2.06481 R16 2.59700 0.00016 0.00068 0.00075 0.00143 2.59843 R17 3.30779 0.00006 0.00097 0.00058 0.00154 3.30933 R18 2.69240 -0.00006 -0.00103 -0.00035 -0.00138 2.69102 R19 2.04684 0.00000 -0.00006 -0.00004 -0.00011 2.04673 R20 3.31841 0.00003 0.00028 0.00024 0.00053 3.31893 R21 2.60861 0.00002 0.00067 0.00011 0.00078 2.60939 R22 2.85333 -0.00001 0.00038 -0.00004 0.00033 2.85366 R23 2.75535 -0.00009 -0.00088 -0.00051 -0.00138 2.75397 R24 2.59364 0.00008 0.00041 0.00035 0.00076 2.59441 R25 3.30775 -0.00001 0.00008 0.00000 0.00007 3.30782 R26 2.69542 -0.00004 -0.00017 -0.00017 -0.00035 2.69507 R27 2.04701 0.00000 -0.00004 0.00002 -0.00002 2.04699 R28 3.31652 -0.00001 -0.00007 -0.00007 -0.00014 3.31638 R29 2.60664 -0.00003 0.00023 -0.00011 0.00011 2.60676 R30 2.85267 -0.00002 -0.00026 -0.00012 -0.00038 2.85229 R31 2.75854 -0.00003 -0.00008 -0.00015 -0.00023 2.75830 R32 2.59159 0.00001 -0.00005 0.00003 -0.00001 2.59158 R33 3.31493 0.00001 0.00013 0.00007 0.00020 3.31513 R34 2.70300 -0.00002 -0.00017 -0.00009 -0.00025 2.70275 R35 2.04719 0.00000 0.00001 0.00001 0.00002 2.04721 R36 3.27668 0.00003 0.00009 0.00016 0.00025 3.27694 R37 2.58444 -0.00001 -0.00013 -0.00004 -0.00017 2.58427 R38 2.85489 -0.00003 -0.00004 -0.00018 -0.00022 2.85466 R39 2.03860 0.00000 -0.00014 -0.00002 -0.00015 2.03844 R40 2.90811 0.00000 0.00005 0.00002 0.00008 2.90819 R41 2.06083 0.00000 -0.00027 -0.00004 -0.00032 2.06051 R42 2.07066 0.00001 0.00004 0.00004 0.00008 2.07074 R43 2.06635 0.00000 -0.00001 0.00000 -0.00001 2.06634 R44 2.06507 -0.00001 -0.00007 -0.00005 -0.00012 2.06495 R45 2.06570 0.00000 -0.00004 -0.00002 -0.00006 2.06565 R46 2.90780 0.00003 0.00008 0.00021 0.00029 2.90809 R47 2.06113 0.00002 -0.00013 0.00007 -0.00006 2.06108 R48 2.07087 -0.00001 -0.00001 -0.00007 -0.00008 2.07079 R49 2.06636 0.00001 0.00001 0.00003 0.00005 2.06641 R50 2.06512 0.00001 0.00002 0.00004 0.00005 2.06518 R51 2.06567 0.00001 0.00010 0.00008 0.00018 2.06584 R52 2.89070 0.00001 0.00029 0.00010 0.00039 2.89109 R53 2.07256 0.00001 0.00002 0.00005 0.00007 2.07263 R54 2.07258 0.00000 0.00007 0.00000 0.00007 2.07265 R55 2.06444 0.00000 -0.00006 0.00000 -0.00005 2.06439 R56 2.06644 0.00001 0.00000 0.00003 0.00003 2.06647 R57 2.06641 0.00001 0.00013 0.00007 0.00020 2.06662 R58 2.62402 -0.00026 -0.00589 -0.00221 -0.00810 2.61592 R59 3.32628 -0.00021 0.01474 0.00631 0.02106 3.34734 R60 2.69826 0.00056 -0.00012 0.00192 0.00180 2.70006 R61 2.85852 0.00023 0.00636 -0.00234 0.00402 2.86254 R62 3.26356 -0.00040 0.00589 0.00284 0.00873 3.27228 R63 2.57449 -0.00011 -0.00149 -0.00208 -0.00357 2.57092 R64 2.04294 -0.00022 0.00227 0.00016 0.00243 2.04537 R65 2.03902 -0.00003 0.00225 0.00008 0.00233 2.04135 R66 2.89532 0.00003 -0.00104 0.00025 -0.00079 2.89453 R67 2.07246 -0.00018 0.00598 0.00011 0.00609 2.07855 R68 2.07250 -0.00032 0.00662 -0.00071 0.00591 2.07841 R69 2.06523 -0.00025 0.00591 -0.00073 0.00517 2.07040 R70 2.06627 -0.00019 0.00493 -0.00026 0.00467 2.07094 R71 2.06641 -0.00016 0.00492 -0.00005 0.00488 2.07129 A1 1.93499 -0.00010 0.00191 -0.00087 0.00102 1.93601 A2 2.29105 0.00004 0.00188 0.00077 0.00264 2.29369 A3 2.05705 0.00007 -0.00382 0.00002 -0.00381 2.05325 A4 1.95695 -0.00008 0.00033 -0.00005 0.00028 1.95723 A5 2.19678 0.00010 0.00048 0.00041 0.00089 2.19767 A6 2.12916 -0.00002 -0.00088 -0.00038 -0.00126 2.12790 A7 2.01534 0.00011 -0.00086 0.00181 0.00097 2.01631 A8 2.13067 0.00004 0.00544 0.00047 0.00590 2.13656 A9 2.13694 -0.00014 -0.00465 -0.00235 -0.00701 2.12992 A10 1.90402 0.00002 0.00233 -0.00209 0.00021 1.90423 A11 2.22165 -0.00014 0.00357 0.00281 0.00631 2.22796 A12 2.15751 0.00012 -0.00591 -0.00076 -0.00674 2.15077 A13 1.61331 0.00006 -0.00377 0.00124 -0.00251 1.61080 A14 1.98091 -0.00006 -0.00063 -0.00066 -0.00129 1.97962 A15 1.89047 0.00001 0.00085 -0.00015 0.00070 1.89117 A16 1.91714 0.00005 0.00017 0.00097 0.00115 1.91828 A17 1.90247 0.00002 0.00029 -0.00005 0.00023 1.90270 A18 1.91156 0.00001 -0.00012 0.00013 0.00001 1.91157 A19 1.85704 -0.00002 -0.00055 -0.00022 -0.00077 1.85627 A20 1.93077 0.00000 0.00020 0.00003 0.00024 1.93100 A21 1.94144 -0.00001 -0.00005 -0.00022 -0.00027 1.94117 A22 1.93956 0.00000 -0.00018 0.00005 -0.00013 1.93943 A23 1.88525 0.00001 0.00007 0.00008 0.00015 1.88540 A24 1.88516 0.00000 0.00011 0.00007 0.00018 1.88534 A25 1.87943 0.00000 -0.00016 -0.00001 -0.00017 1.87926 A26 2.23055 -0.00009 -0.00191 -0.00072 -0.00263 2.22792 A27 2.13692 0.00018 0.00228 0.00171 0.00399 2.14091 A28 1.91417 -0.00009 -0.00058 -0.00073 -0.00131 1.91286 A29 2.00846 0.00004 0.00057 0.00042 0.00099 2.00945 A30 2.13016 0.00000 0.00002 0.00008 0.00010 2.13026 A31 2.14442 -0.00004 -0.00064 -0.00051 -0.00115 2.14327 A32 1.60958 0.00005 0.00001 0.00045 0.00046 1.61004 A33 1.95672 0.00003 0.00003 0.00025 0.00028 1.95700 A34 2.12839 -0.00005 -0.00142 -0.00054 -0.00196 2.12643 A35 2.19682 0.00002 0.00141 0.00020 0.00161 2.19843 A36 1.93580 -0.00002 -0.00008 -0.00030 -0.00039 1.93541 A37 2.06118 -0.00007 -0.00100 -0.00047 -0.00149 2.05969 A38 2.28619 0.00009 0.00108 0.00073 0.00179 2.28799 A39 2.23046 0.00007 -0.00004 0.00044 0.00040 2.23086 A40 2.13508 -0.00003 0.00025 -0.00023 0.00002 2.13510 A41 1.91579 -0.00004 -0.00032 -0.00034 -0.00067 1.91512 A42 2.00729 0.00001 0.00023 0.00016 0.00039 2.00768 A43 2.12899 0.00001 -0.00003 0.00015 0.00012 2.12911 A44 2.14678 -0.00002 -0.00021 -0.00030 -0.00051 2.14627 A45 1.60848 0.00002 0.00020 0.00022 0.00042 1.60890 A46 1.95586 0.00002 -0.00007 0.00006 -0.00001 1.95585 A47 2.13171 0.00000 -0.00021 -0.00005 -0.00027 2.13145 A48 2.19455 -0.00001 0.00021 -0.00006 0.00015 2.19470 A49 1.93730 0.00000 -0.00004 -0.00009 -0.00014 1.93717 A50 2.06278 -0.00007 -0.00119 -0.00059 -0.00179 2.06099 A51 2.28306 0.00008 0.00126 0.00071 0.00196 2.28502 A52 2.23427 -0.00012 -0.00094 -0.00090 -0.00185 2.23242 A53 2.12916 0.00012 0.00103 0.00094 0.00197 2.13113 A54 1.91750 -0.00001 -0.00017 -0.00007 -0.00024 1.91726 A55 2.00013 0.00001 0.00018 0.00007 0.00025 2.00038 A56 2.13102 0.00000 -0.00017 -0.00005 -0.00023 2.13079 A57 2.15185 0.00000 -0.00003 -0.00004 -0.00007 2.15179 A58 1.59891 0.00000 0.00001 0.00001 0.00002 1.59893 A59 1.94472 0.00001 0.00000 0.00004 0.00004 1.94476 A60 2.14177 -0.00008 -0.00041 -0.00059 -0.00100 2.14077 A61 2.19666 0.00007 0.00041 0.00053 0.00094 2.19760 A62 1.96329 -0.00001 -0.00002 -0.00006 -0.00008 1.96321 A63 2.08003 0.00001 0.00009 0.00008 0.00016 2.08020 A64 2.23984 0.00000 -0.00008 -0.00003 -0.00011 2.23973 A65 1.96714 -0.00001 -0.00005 -0.00012 -0.00017 1.96698 A66 1.92371 -0.00002 0.00072 -0.00031 0.00040 1.92411 A67 1.90035 0.00001 -0.00011 0.00025 0.00014 1.90049 A68 1.90405 0.00002 -0.00036 0.00015 -0.00021 1.90384 A69 1.90779 0.00000 -0.00021 0.00000 -0.00021 1.90758 A70 1.85754 0.00000 0.00001 0.00004 0.00005 1.85759 A71 1.93124 -0.00001 -0.00007 -0.00015 -0.00021 1.93103 A72 1.93272 0.00001 -0.00003 0.00013 0.00011 1.93282 A73 1.94499 0.00001 0.00016 0.00014 0.00030 1.94529 A74 1.88738 0.00000 -0.00001 0.00004 0.00003 1.88741 A75 1.88439 0.00000 -0.00005 -0.00005 -0.00010 1.88429 A76 1.88104 -0.00001 -0.00001 -0.00013 -0.00013 1.88091 A77 1.96867 -0.00005 -0.00041 -0.00041 -0.00082 1.96785 A78 1.91958 0.00004 0.00079 0.00061 0.00140 1.92098 A79 1.90142 0.00000 -0.00007 -0.00017 -0.00025 1.90117 A80 1.90544 -0.00001 -0.00068 -0.00027 -0.00095 1.90449 A81 1.90764 0.00003 0.00061 0.00029 0.00090 1.90853 A82 1.85777 -0.00001 -0.00022 -0.00002 -0.00024 1.85753 A83 1.93128 0.00001 0.00028 0.00019 0.00046 1.93174 A84 1.93263 0.00000 -0.00084 -0.00013 -0.00097 1.93166 A85 1.94583 0.00001 0.00075 0.00019 0.00093 1.94677 A86 1.88758 -0.00001 0.00001 -0.00010 -0.00008 1.88750 A87 1.88363 -0.00001 -0.00015 -0.00003 -0.00018 1.88345 A88 1.88076 -0.00001 -0.00005 -0.00013 -0.00019 1.88057 A89 2.01283 0.00006 0.00084 0.00058 0.00143 2.01425 A90 1.89403 -0.00001 -0.00024 -0.00015 -0.00039 1.89364 A91 1.89209 -0.00002 -0.00011 0.00000 -0.00011 1.89198 A92 1.90824 -0.00003 -0.00020 -0.00040 -0.00060 1.90764 A93 1.90739 -0.00001 -0.00023 -0.00001 -0.00025 1.90714 A94 1.84152 0.00001 -0.00014 -0.00007 -0.00020 1.84131 A95 1.92935 -0.00002 -0.00028 -0.00025 -0.00053 1.92882 A96 1.94450 0.00001 0.00023 0.00009 0.00032 1.94482 A97 1.94361 0.00003 0.00040 0.00047 0.00087 1.94448 A98 1.87933 0.00000 -0.00018 -0.00021 -0.00039 1.87894 A99 1.87966 -0.00001 -0.00010 -0.00006 -0.00016 1.87950 A100 1.88474 -0.00002 -0.00008 -0.00007 -0.00015 1.88459 A101 2.29258 0.00044 0.00054 0.00342 0.00395 2.29653 A102 2.06112 -0.00039 -0.00340 -0.00032 -0.00373 2.05739 A103 1.92949 -0.00005 0.00287 -0.00310 -0.00026 1.92922 A104 1.95519 -0.00009 0.00083 0.00290 0.00370 1.95890 A105 2.17388 0.00033 -0.00316 -0.00106 -0.00422 2.16966 A106 2.15411 -0.00024 0.00231 -0.00185 0.00046 2.15457 A107 1.60236 0.00025 -0.00772 0.00059 -0.00713 1.59523 A108 1.99085 -0.00003 -0.00077 0.00029 -0.00049 1.99036 A109 2.15481 -0.00005 -0.00389 -0.00090 -0.00479 2.15003 A110 2.13752 0.00008 0.00466 0.00061 0.00528 2.14280 A111 1.94687 -0.00009 0.00476 -0.00070 0.00405 1.95092 A112 2.09289 0.00005 -0.01131 -0.00217 -0.01348 2.07941 A113 2.24343 0.00004 0.00654 0.00287 0.00941 2.25283 A114 2.01387 0.00007 -0.00161 -0.00250 -0.00411 2.00976 A115 1.90612 -0.00012 0.00483 0.00061 0.00542 1.91154 A116 1.90544 -0.00020 0.00489 -0.00044 0.00445 1.90989 A117 1.89461 0.00005 -0.00432 0.00064 -0.00367 1.89094 A118 1.89660 0.00013 -0.00062 0.00226 0.00164 1.89824 A119 1.83918 0.00006 -0.00343 -0.00039 -0.00384 1.83535 A120 1.91864 0.00012 0.00384 -0.00065 0.00320 1.92184 A121 1.94883 0.00011 -0.00552 0.00053 -0.00500 1.94382 A122 1.94888 0.00003 -0.00445 -0.00001 -0.00447 1.94441 A123 1.87846 -0.00013 0.00270 -0.00042 0.00229 1.88075 A124 1.87895 -0.00007 0.00193 0.00064 0.00258 1.88153 A125 1.88730 -0.00007 0.00199 -0.00009 0.00186 1.88916 D1 -0.01177 0.00003 -0.00506 0.00178 -0.00327 -0.01505 D2 -3.12760 0.00003 -0.00178 0.00225 0.00047 -3.12713 D3 3.11469 -0.00003 -0.00751 -0.00497 -0.01249 3.10220 D4 -0.00114 -0.00002 -0.00423 -0.00450 -0.00874 -0.00988 D5 0.01555 -0.00003 0.00407 -0.00205 0.00200 0.01755 D6 -3.11318 0.00001 0.00610 0.00368 0.00974 -3.10343 D7 -2.42972 -0.00008 -0.04149 -0.02900 -0.07049 -2.50021 D8 0.77794 -0.00014 -0.03686 -0.03467 -0.07154 0.70640 D9 0.69589 -0.00014 -0.04404 -0.03614 -0.08018 0.61571 D10 -2.37964 -0.00020 -0.03941 -0.04181 -0.08122 -2.46086 D11 0.00017 0.00000 0.00369 -0.00044 0.00323 0.00339 D12 -3.11817 0.00004 0.00665 0.00287 0.00952 -3.10865 D13 3.11714 0.00000 0.00058 -0.00088 -0.00031 3.11683 D14 -0.00119 0.00003 0.00354 0.00244 0.00598 0.00479 D15 -1.81561 0.00003 0.01163 0.01740 0.02903 -1.78658 D16 2.35234 0.00004 0.01107 0.01801 0.02908 2.38142 D17 0.33078 0.00003 0.01115 0.01783 0.02898 0.35976 D18 1.35412 0.00004 0.01519 0.01791 0.03309 1.38722 D19 -0.76111 0.00005 0.01463 0.01851 0.03314 -0.72797 D20 -2.78267 0.00004 0.01471 0.01833 0.03305 -2.74963 D21 0.01139 -0.00003 -0.00053 -0.00111 -0.00163 0.00975 D22 -3.13379 -0.00009 -0.00827 -0.01193 -0.02028 3.12911 D23 3.12963 -0.00006 -0.00336 -0.00439 -0.00771 3.12192 D24 -0.01555 -0.00013 -0.01111 -0.01521 -0.02636 -0.04191 D25 -0.01508 0.00003 -0.00200 0.00177 -0.00023 -0.01531 D26 3.12994 0.00010 0.00540 0.01210 0.01739 -3.13585 D27 3.06634 -0.00011 -0.07398 -0.18090 -0.25488 2.81146 D28 -0.07456 -0.00009 -0.06800 -0.17642 -0.24443 -0.31900 D29 -0.07933 -0.00019 -0.08277 -0.19318 -0.27593 -0.35526 D30 3.06296 -0.00016 -0.07679 -0.18870 -0.26548 2.79748 D31 -3.11323 0.00001 -0.00679 -0.00889 -0.01568 -3.12892 D32 -1.01789 0.00001 -0.00660 -0.00891 -0.01551 -1.03341 D33 1.07598 0.00001 -0.00695 -0.00904 -0.01599 1.05999 D34 -1.00474 -0.00001 -0.00592 -0.00956 -0.01548 -1.02022 D35 1.09060 -0.00001 -0.00573 -0.00958 -0.01531 1.07529 D36 -3.09872 -0.00001 -0.00608 -0.00970 -0.01579 -3.11450 D37 1.02050 -0.00001 -0.00648 -0.00979 -0.01627 1.00423 D38 3.11584 -0.00001 -0.00629 -0.00981 -0.01610 3.09974 D39 -1.07348 -0.00001 -0.00664 -0.00993 -0.01657 -1.09005 D40 -3.08862 0.00000 0.00024 0.00094 0.00118 -3.08744 D41 0.07043 0.00000 0.00346 0.00119 0.00465 0.07509 D42 -0.00623 0.00006 -0.00382 0.00611 0.00229 -0.00394 D43 -3.13036 0.00006 -0.00059 0.00635 0.00577 -3.12460 D44 3.09439 -0.00003 0.00097 -0.00343 -0.00246 3.09193 D45 0.00822 -0.00007 0.00492 -0.00818 -0.00325 0.00497 D46 -0.00006 0.00000 0.00012 0.00022 0.00034 0.00027 D47 3.09061 -0.00001 0.00051 -0.00151 -0.00099 3.08962 D48 3.12391 -0.00001 -0.00313 -0.00002 -0.00315 3.12076 D49 -0.06859 -0.00001 -0.00273 -0.00175 -0.00448 -0.07307 D50 -0.00841 0.00008 -0.00495 0.00845 0.00350 -0.00491 D51 3.12762 0.00002 -0.00590 0.00141 -0.00447 3.12314 D52 0.00635 -0.00006 0.00366 -0.00647 -0.00281 0.00355 D53 -3.12874 0.00001 0.00477 0.00177 0.00655 -3.12219 D54 -3.08192 -0.00005 0.00335 -0.00463 -0.00129 -3.08321 D55 0.06617 0.00002 0.00446 0.00360 0.00807 0.07424 D56 -1.24470 0.00002 0.00727 0.01012 0.01738 -1.22732 D57 2.90667 0.00002 0.00724 0.01023 0.01747 2.92415 D58 0.87524 0.00002 0.00689 0.01022 0.01711 0.89234 D59 1.83867 0.00002 0.00766 0.00814 0.01580 1.85448 D60 -0.29314 0.00001 0.00764 0.00826 0.01590 -0.27724 D61 -2.32458 0.00001 0.00729 0.00824 0.01553 -2.30905 D62 0.81931 0.00001 -0.01406 -0.00547 -0.01953 0.79977 D63 -2.24984 0.00003 -0.01193 -0.00291 -0.01483 -2.26467 D64 -2.32917 -0.00007 -0.01523 -0.01419 -0.02943 -2.35860 D65 0.88487 -0.00004 -0.01310 -0.01163 -0.02473 0.86014 D66 -3.08578 0.00003 0.00083 0.00317 0.00400 -3.08178 D67 0.07197 0.00003 0.00157 0.00242 0.00399 0.07596 D68 -0.00923 0.00001 -0.00107 0.00087 -0.00020 -0.00942 D69 -3.13466 0.00000 -0.00033 0.00012 -0.00021 -3.13487 D70 3.09055 -0.00002 -0.00148 -0.00290 -0.00439 3.08616 D71 0.00977 -0.00001 0.00030 -0.00078 -0.00048 0.00929 D72 0.00322 -0.00001 0.00151 -0.00050 0.00102 0.00423 D73 3.09793 -0.00002 -0.00004 -0.00168 -0.00172 3.09622 D74 3.12847 0.00000 0.00076 0.00027 0.00103 3.12950 D75 -0.06000 -0.00001 -0.00079 -0.00091 -0.00170 -0.06170 D76 -0.00816 0.00000 0.00053 0.00052 0.00105 -0.00711 D77 3.12432 0.00002 0.00369 0.00334 0.00701 3.13134 D78 0.00442 0.00000 -0.00121 -0.00012 -0.00133 0.00308 D79 -3.12657 -0.00002 -0.00486 -0.00340 -0.00827 -3.13484 D80 -3.08828 0.00001 0.00042 0.00111 0.00153 -3.08675 D81 0.06393 -0.00002 -0.00323 -0.00217 -0.00540 0.05852 D82 -1.22544 -0.00003 -0.00801 -0.01139 -0.01940 -1.24484 D83 2.92608 -0.00001 -0.00742 -0.01120 -0.01862 2.90746 D84 0.89607 -0.00003 -0.00755 -0.01142 -0.01898 0.87709 D85 1.86263 -0.00004 -0.00979 -0.01274 -0.02252 1.84010 D86 -0.26904 -0.00002 -0.00920 -0.01254 -0.02175 -0.29079 D87 -2.29905 -0.00003 -0.00934 -0.01276 -0.02210 -2.32115 D88 0.87603 -0.00002 -0.00517 -0.00414 -0.00931 0.86672 D89 -2.18590 -0.00002 -0.00371 -0.00352 -0.00723 -2.19313 D90 -2.27680 0.00001 -0.00130 -0.00066 -0.00196 -2.27877 D91 0.94446 0.00001 0.00016 -0.00005 0.00011 0.94457 D92 -3.08655 -0.00001 0.00102 -0.00015 0.00086 -3.08568 D93 0.07488 0.00000 0.00209 0.00105 0.00313 0.07801 D94 -0.01678 -0.00001 -0.00025 -0.00066 -0.00091 -0.01769 D95 -3.13854 0.00001 0.00082 0.00054 0.00136 -3.13718 D96 3.09359 0.00000 -0.00134 -0.00002 -0.00137 3.09223 D97 0.01872 0.00000 -0.00008 0.00054 0.00046 0.01918 D98 0.00463 0.00001 0.00055 0.00045 0.00100 0.00563 D99 -3.12850 0.00002 0.00129 0.00183 0.00311 -3.12538 D100 3.12613 -0.00001 -0.00054 -0.00076 -0.00130 3.12482 D101 -0.00700 0.00000 0.00020 0.00061 0.00081 -0.00619 D102 -0.01667 0.00000 0.00039 -0.00030 0.00009 -0.01658 D103 3.11727 -0.00001 -0.00120 -0.00107 -0.00227 3.11500 D104 0.01012 0.00000 -0.00059 -0.00002 -0.00061 0.00951 D105 -3.12296 0.00000 0.00118 0.00084 0.00202 -3.12094 D106 -3.14026 -0.00001 -0.00136 -0.00145 -0.00281 3.14011 D107 0.00985 -0.00001 0.00040 -0.00059 -0.00019 0.00966 D108 3.14056 0.00000 0.00749 0.00721 0.01470 -3.12792 D109 0.99359 0.00001 0.00734 0.00745 0.01479 1.00837 D110 -0.99828 0.00001 0.00768 0.00760 0.01529 -0.98299 D111 0.00869 0.00001 0.00834 0.00879 0.01713 0.02583 D112 -2.13829 0.00002 0.00820 0.00903 0.01722 -2.12106 D113 2.15303 0.00002 0.00854 0.00919 0.01772 2.17076 D114 3.12414 0.00001 -0.00063 0.00023 -0.00040 3.12373 D115 -1.06645 0.00001 -0.00070 0.00027 -0.00044 -1.06688 D116 1.02723 0.00001 -0.00062 0.00029 -0.00033 1.02689 D117 -1.01620 -0.00001 0.00000 -0.00014 -0.00015 -1.01635 D118 1.07640 -0.00001 -0.00008 -0.00011 -0.00018 1.07622 D119 -3.11311 -0.00001 0.00000 -0.00008 -0.00008 -3.11319 D120 1.00843 0.00000 -0.00031 -0.00002 -0.00032 1.00810 D121 3.10103 0.00000 -0.00038 0.00002 -0.00036 3.10067 D122 -1.08848 0.00000 -0.00030 0.00005 -0.00026 -1.08874 D123 3.12959 -0.00001 0.00349 0.00285 0.00634 3.13592 D124 -1.06078 -0.00001 0.00313 0.00277 0.00590 -1.05488 D125 1.03305 -0.00001 0.00300 0.00264 0.00563 1.03868 D126 -1.01399 0.00000 0.00373 0.00316 0.00689 -1.00710 D127 1.07883 0.00000 0.00338 0.00307 0.00645 1.08528 D128 -3.11053 0.00000 0.00324 0.00294 0.00618 -3.10435 D129 1.01161 0.00000 0.00342 0.00314 0.00657 1.01817 D130 3.10443 0.00000 0.00307 0.00306 0.00613 3.11056 D131 -1.08493 0.00000 0.00293 0.00293 0.00586 -1.07907 D132 3.13716 0.00001 0.00000 0.00045 0.00045 3.13761 D133 -1.05707 0.00000 -0.00027 0.00008 -0.00019 -1.05726 D134 1.04838 0.00001 0.00005 0.00038 0.00044 1.04882 D135 -1.00661 0.00001 0.00013 0.00035 0.00048 -1.00613 D136 1.08235 0.00000 -0.00014 -0.00002 -0.00016 1.08219 D137 -3.09539 0.00001 0.00019 0.00028 0.00047 -3.09492 D138 1.00098 0.00000 -0.00027 0.00004 -0.00023 1.00075 D139 3.08993 -0.00001 -0.00054 -0.00033 -0.00087 3.08906 D140 -1.08781 0.00000 -0.00022 -0.00002 -0.00024 -1.08805 D141 -3.13589 0.00003 0.01325 0.00643 0.01971 -3.11618 D142 0.00211 0.00004 0.00758 0.00484 0.01245 0.01456 D143 0.00505 0.00001 0.00762 0.00221 0.00984 0.01490 D144 -3.14013 0.00001 0.00196 0.00062 0.00258 -3.13755 D145 3.13620 -0.00004 -0.01202 -0.00651 -0.01847 3.11774 D146 -0.00484 -0.00002 -0.00723 -0.00292 -0.01012 -0.01496 D147 -0.00265 0.00001 -0.00409 -0.00004 -0.00415 -0.00680 D148 3.13902 -0.00001 -0.00313 -0.00187 -0.00502 3.13400 D149 -3.14070 0.00000 0.00150 0.00153 0.00305 -3.13766 D150 0.00097 -0.00001 0.00246 -0.00030 0.00218 0.00315 D151 -3.10930 0.00002 0.03933 0.07310 0.11243 -2.99688 D152 1.03462 0.00000 0.04239 0.07357 0.11597 1.15058 D153 -0.96796 0.00010 0.04120 0.07394 0.11513 -0.85282 D154 0.02830 0.00003 0.03304 0.07134 0.10438 0.13268 D155 -2.11096 0.00000 0.03609 0.07181 0.10792 -2.00305 D156 2.16965 0.00010 0.03491 0.07218 0.10708 2.27673 D157 0.00337 0.00002 0.00497 0.00293 0.00787 0.01124 D158 -3.14017 0.00001 0.00240 0.00116 0.00359 -3.13658 D159 -0.00109 -0.00002 -0.00151 -0.00222 -0.00376 -0.00486 D160 -3.14052 0.00000 0.00134 -0.00026 0.00109 -3.13943 D161 3.14042 0.00000 -0.00246 -0.00041 -0.00290 3.13753 D162 0.00099 0.00001 0.00039 0.00155 0.00196 0.00295 D163 3.14010 -0.00002 0.00143 -0.00278 -0.00136 3.13875 D164 -1.05951 -0.00004 0.00382 -0.00340 0.00041 -1.05910 D165 1.05589 -0.00003 -0.00068 -0.00314 -0.00382 1.05207 D166 -0.99770 -0.00008 0.00325 -0.00325 0.00000 -0.99770 D167 1.08587 -0.00010 0.00564 -0.00386 0.00177 1.08764 D168 -3.08191 -0.00009 0.00114 -0.00361 -0.00246 -3.08438 D169 0.99406 0.00009 -0.00337 -0.00220 -0.00557 0.98849 D170 3.07763 0.00007 -0.00098 -0.00281 -0.00380 3.07383 D171 -1.09016 0.00008 -0.00548 -0.00256 -0.00803 -1.09819 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 2.114762 0.001800 NO RMS Displacement 0.297364 0.001200 NO Predicted change in Energy=-3.841521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986169 -0.383945 -0.380880 2 6 0 3.484233 -1.565721 -0.901669 3 6 0 4.900451 -1.610844 -0.864678 4 6 0 5.515703 -0.502071 -0.327350 5 16 0 4.286130 0.652712 0.173771 6 1 0 5.465611 -2.447951 -1.258105 7 6 0 2.664799 -2.689515 -1.489250 8 6 0 2.497050 -3.886770 -0.537306 9 1 0 3.154758 -3.029894 -2.407973 10 1 0 1.681510 -2.317637 -1.784751 11 1 0 1.908951 -4.677067 -1.011901 12 1 0 3.465976 -4.308141 -0.256920 13 1 0 1.985719 -3.590438 0.381722 14 6 0 1.627068 0.113711 -0.255579 15 6 0 1.190650 1.409785 -0.398559 16 16 0 0.284875 -0.910011 0.210574 17 6 0 -0.196869 1.611680 -0.149801 18 1 0 1.855490 2.210385 -0.698722 19 6 0 -0.839856 0.438795 0.193138 20 6 0 -2.237231 0.168830 0.506658 21 6 0 -2.737755 -0.589260 1.536043 22 16 0 -3.548947 0.721727 -0.512013 23 6 0 -4.156467 -0.734728 1.543905 24 1 0 -2.096025 -1.027411 2.290740 25 6 0 -4.750935 -0.073814 0.489086 26 6 0 -6.154732 0.054875 0.110515 27 6 0 -6.717913 -0.156906 -1.121851 28 16 0 -7.371413 0.645171 1.227998 29 6 0 -8.118896 0.122079 -1.192452 30 1 0 -6.142233 -0.526767 -1.961740 31 6 0 -8.603053 0.556303 0.010543 32 1 0 -9.616123 0.824069 0.266623 33 6 0 -0.823298 2.984850 -0.198513 34 6 0 -0.387301 3.878506 0.976069 35 1 0 -1.910644 2.903655 -0.200169 36 1 0 -0.547066 3.467509 -1.142701 37 1 0 -0.845283 4.868355 0.897959 38 1 0 -0.688696 3.438484 1.929792 39 1 0 0.697670 4.009802 0.997330 40 6 0 -4.870758 -1.581588 2.568990 41 6 0 -4.648565 -3.089184 2.354576 42 1 0 -5.940824 -1.371630 2.547769 43 1 0 -4.519714 -1.301367 3.568518 44 1 0 -5.175041 -3.669456 3.117360 45 1 0 -5.020512 -3.398506 1.374634 46 1 0 -3.588173 -3.349949 2.406057 47 6 0 -8.925265 -0.068059 -2.455621 48 6 0 -10.406792 0.298721 -2.350086 49 1 0 -8.832432 -1.113617 -2.773643 50 1 0 -8.461909 0.523546 -3.254544 51 1 0 -10.910635 0.135228 -3.305495 52 1 0 -10.916456 -0.309835 -1.597953 53 1 0 -10.539515 1.350135 -2.080105 54 6 0 6.938207 -0.276574 -0.149277 55 6 0 7.666821 0.883746 0.048288 56 16 0 8.011953 -1.684684 -0.193159 57 6 0 9.070125 0.631725 0.141683 58 6 0 9.406099 -0.681694 0.027909 59 1 0 9.803962 1.413567 0.289055 60 1 0 10.383559 -1.140142 0.064056 61 6 0 7.059165 2.268188 0.141371 62 6 0 8.067048 3.421385 0.163051 63 1 0 6.435975 2.336085 1.045170 64 1 0 6.365432 2.420446 -0.698400 65 1 0 7.541088 4.380265 0.228465 66 1 0 8.738442 3.348842 1.026159 67 1 0 8.678163 3.435739 -0.746740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2418055 0.0270644 0.0258674 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4252.3811535112 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81267909 A.U. after 15 cycles Convg = 0.5604D-08 -V/T = 2.0026 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768854 0.000236873 0.000934696 2 6 -0.002360665 0.000095715 -0.001570301 3 6 0.002708796 0.000189649 0.001448657 4 6 -0.000274292 -0.001039413 -0.002915071 5 16 0.002094301 0.000286185 0.002596734 6 1 -0.000320534 -0.000210198 -0.000388160 7 6 0.000270429 -0.000069871 -0.000142492 8 6 -0.000023560 0.000000094 -0.000008999 9 1 0.000073027 0.000042058 -0.000056690 10 1 -0.000021942 -0.000052519 0.000050573 11 1 0.000002541 0.000012126 0.000035193 12 1 0.000046908 -0.000003053 -0.000025196 13 1 -0.000069167 0.000030562 0.000031871 14 6 -0.000361746 0.000242783 0.000255367 15 6 -0.000161431 -0.000131922 0.000033904 16 16 0.000132259 -0.000143056 -0.000084675 17 6 0.000006931 0.000187748 -0.000114431 18 1 0.000007581 0.000084278 -0.000038942 19 6 0.000006306 -0.000358371 -0.000166824 20 6 -0.000004035 0.000020507 -0.000005909 21 6 0.000021613 -0.000017418 -0.000104164 22 16 0.000004984 -0.000019850 0.000042446 23 6 0.000079813 -0.000133423 -0.000009390 24 1 -0.000018124 0.000092684 -0.000034337 25 6 -0.000068044 -0.000085044 0.000192826 26 6 0.000170916 0.000154873 -0.000239881 27 6 -0.000047918 0.000011759 0.000157541 28 16 0.000022689 0.000028563 0.000002330 29 6 0.000041157 -0.000043685 0.000022497 30 1 -0.000010403 -0.000049921 -0.000041023 31 6 -0.000008480 0.000047249 0.000079937 32 1 -0.000020471 -0.000023142 -0.000088728 33 6 0.000070892 -0.000000105 0.000032200 34 6 -0.000019943 -0.000043741 0.000009730 35 1 -0.000067856 0.000008679 0.000030601 36 1 -0.000034455 -0.000007099 0.000023574 37 1 -0.000008333 0.000012743 -0.000009517 38 1 0.000012679 0.000040188 -0.000004173 39 1 0.000000412 0.000002727 -0.000001758 40 6 0.000013924 0.000181260 0.000102316 41 6 -0.000058326 -0.000019688 0.000036043 42 1 -0.000058163 -0.000120225 -0.000055492 43 1 -0.000024066 0.000000427 0.000046241 44 1 0.000013702 0.000018037 -0.000026940 45 1 -0.000028593 0.000076474 0.000038783 46 1 0.000023102 -0.000064418 -0.000100121 47 6 -0.000169980 -0.000197819 -0.000139689 48 6 0.000174344 0.000108886 0.000023823 49 1 -0.000025701 0.000003859 0.000026544 50 1 -0.000007089 0.000069829 -0.000000866 51 1 -0.000043338 -0.000012247 0.000009472 52 1 -0.000011409 0.000014007 0.000019148 53 1 0.000051074 0.000041489 0.000055374 54 6 -0.000125090 0.002111938 0.005271755 55 6 -0.001034418 -0.000999475 -0.002045186 56 16 0.000231139 -0.001789773 -0.005672772 57 6 0.001094785 -0.000063862 -0.001498694 58 6 -0.001525206 0.001373107 0.003925813 59 1 -0.000769568 0.000239529 0.000954041 60 1 0.000149997 -0.000540176 -0.001283963 61 6 -0.002175285 -0.000757133 -0.002281987 62 6 0.001141752 -0.000514111 -0.000269936 63 1 0.000891901 -0.000966505 0.001772965 64 1 0.001668166 0.002034347 0.000945500 65 1 0.000584468 0.000679984 0.001882422 66 1 -0.000887136 -0.001791715 -0.000642795 67 1 -0.000198966 0.001487763 -0.001021812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005672772 RMS 0.000943316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004338525 RMS 0.000481185 Search for a local minimum. Step number 6 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 2.43D+00 RLast= 6.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00012 0.00240 0.00251 0.00253 0.00257 Eigenvalues --- 0.00373 0.00626 0.00629 0.00639 0.00642 Eigenvalues --- 0.00770 0.01128 0.01244 0.01298 0.01311 Eigenvalues --- 0.01317 0.01323 0.01339 0.01362 0.01375 Eigenvalues --- 0.01423 0.01625 0.01659 0.01673 0.01676 Eigenvalues --- 0.01679 0.01701 0.01712 0.01772 0.01803 Eigenvalues --- 0.01847 0.01961 0.02025 0.02067 0.02075 Eigenvalues --- 0.02081 0.02098 0.02149 0.02155 0.02165 Eigenvalues --- 0.02186 0.02214 0.02252 0.02304 0.03781 Eigenvalues --- 0.03882 0.03953 0.04018 0.04022 0.05331 Eigenvalues --- 0.05351 0.05369 0.05374 0.05412 0.05419 Eigenvalues --- 0.05428 0.05446 0.05472 0.05493 0.05495 Eigenvalues --- 0.05562 0.05566 0.05741 0.05878 0.09367 Eigenvalues --- 0.09380 0.09502 0.09857 0.09991 0.12854 Eigenvalues --- 0.12864 0.12932 0.13094 0.13155 0.15768 Eigenvalues --- 0.15904 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16115 Eigenvalues --- 0.17078 0.21934 0.21936 0.21943 0.22008 Eigenvalues --- 0.22404 0.22606 0.22984 0.23462 0.23571 Eigenvalues --- 0.23589 0.23775 0.23963 0.24718 0.24932 Eigenvalues --- 0.24936 0.24950 0.24955 0.24957 0.24971 Eigenvalues --- 0.24989 0.24991 0.24994 0.24996 0.24999 Eigenvalues --- 0.25039 0.25367 0.26027 0.27008 0.28613 Eigenvalues --- 0.28626 0.28644 0.29387 0.29454 0.29455 Eigenvalues --- 0.29506 0.29626 0.30009 0.30095 0.30574 Eigenvalues --- 0.31292 0.31336 0.31379 0.31386 0.31451 Eigenvalues --- 0.31778 0.31849 0.31852 0.31868 0.32203 Eigenvalues --- 0.32934 0.33749 0.34043 0.34044 0.34147 Eigenvalues --- 0.34161 0.34163 0.34407 0.34408 0.34411 Eigenvalues --- 0.34411 0.34417 0.34430 0.34454 0.34459 Eigenvalues --- 0.34488 0.34493 0.34506 0.34529 0.34570 Eigenvalues --- 0.34720 0.34735 0.34904 0.35200 0.35595 Eigenvalues --- 0.35603 0.35612 0.35780 0.36143 0.36879 Eigenvalues --- 0.36989 0.37150 0.37368 0.39515 0.39830 Eigenvalues --- 0.39993 0.40332 0.40479 0.41759 0.46355 Eigenvalues --- 0.46499 0.46536 0.47448 0.48909 0.49366 Eigenvalues --- 0.49529 0.50624 0.50985 0.53436 0.87077 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.09636848D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.21054353 RMS(Int)= 0.01139026 Iteration 2 RMS(Cart)= 0.06928640 RMS(Int)= 0.00103259 Iteration 3 RMS(Cart)= 0.00258562 RMS(Int)= 0.00001277 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001274 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61567 -0.00095 0.00000 0.00317 0.00315 2.61883 R2 3.31225 0.00115 0.00000 -0.00073 -0.00074 3.31151 R3 2.74532 0.00033 0.00000 -0.00166 -0.00166 2.74366 R4 2.67853 0.00213 0.00000 -0.00126 -0.00126 2.67727 R5 2.85320 -0.00029 0.00000 0.00054 0.00054 2.85373 R6 2.60250 -0.00005 0.00000 -0.00332 -0.00331 2.59919 R7 2.04836 -0.00044 0.00000 0.00069 0.00069 2.04906 R8 3.32532 -0.00266 0.00000 0.00351 0.00352 3.32884 R9 2.74243 -0.00095 0.00000 0.00203 0.00203 2.74446 R10 2.90782 0.00006 0.00000 0.00027 0.00027 2.90809 R11 2.07007 -0.00006 0.00000 -0.00024 -0.00024 2.06982 R12 2.06359 0.00001 0.00000 -0.00006 -0.00006 2.06353 R13 2.06635 0.00002 0.00000 0.00006 0.00006 2.06641 R14 2.06576 0.00002 0.00000 -0.00001 -0.00001 2.06576 R15 2.06481 0.00001 0.00000 -0.00004 -0.00004 2.06477 R16 2.59843 0.00018 0.00000 0.00133 0.00133 2.59976 R17 3.30933 -0.00019 0.00000 0.00097 0.00097 3.31030 R18 2.69102 0.00004 0.00000 -0.00117 -0.00117 2.68985 R19 2.04673 -0.00003 0.00000 -0.00015 -0.00015 2.04658 R20 3.31893 0.00008 0.00000 0.00057 0.00057 3.31951 R21 2.60939 -0.00025 0.00000 0.00042 0.00042 2.60982 R22 2.85366 -0.00007 0.00000 0.00022 0.00022 2.85388 R23 2.75397 0.00001 0.00000 -0.00115 -0.00115 2.75282 R24 2.59441 0.00004 0.00000 0.00067 0.00067 2.59508 R25 3.30782 0.00008 0.00000 0.00025 0.00025 3.30807 R26 2.69507 -0.00013 0.00000 -0.00046 -0.00046 2.69461 R27 2.04699 0.00005 0.00000 0.00006 0.00006 2.04704 R28 3.31638 0.00005 0.00000 0.00000 0.00000 3.31638 R29 2.60676 -0.00015 0.00000 -0.00002 -0.00002 2.60673 R30 2.85229 0.00012 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1.01978 D130 3.11056 -0.00001 0.00000 0.00149 0.00149 3.11205 D131 -1.07907 0.00000 0.00000 0.00140 0.00140 -1.07767 D132 3.13761 0.00000 0.00000 -0.00100 -0.00100 3.13661 D133 -1.05726 0.00000 0.00000 -0.00142 -0.00142 -1.05867 D134 1.04882 -0.00002 0.00000 -0.00118 -0.00118 1.04764 D135 -1.00613 -0.00003 0.00000 -0.00136 -0.00136 -1.00748 D136 1.08219 -0.00003 0.00000 -0.00177 -0.00177 1.08042 D137 -3.09492 -0.00005 0.00000 -0.00154 -0.00154 -3.09646 D138 1.00075 0.00002 0.00000 -0.00147 -0.00147 0.99927 D139 3.08906 0.00003 0.00000 -0.00189 -0.00189 3.08717 D140 -1.08805 0.00000 0.00000 -0.00165 -0.00165 -1.08970 D141 -3.11618 0.00004 0.00000 0.01955 0.01957 -3.09662 D142 0.01456 -0.00004 0.00000 0.00892 0.00894 0.02350 D143 0.01490 0.00001 0.00000 0.00997 0.00998 0.02487 D144 -3.13755 -0.00007 0.00000 -0.00066 -0.00065 -3.13820 D145 3.11774 -0.00009 0.00000 -0.01901 -0.01898 3.09875 D146 -0.01496 -0.00006 0.00000 -0.01094 -0.01093 -0.02589 D147 -0.00680 0.00006 0.00000 -0.00324 -0.00325 -0.01005 D148 3.13400 -0.00010 0.00000 -0.00798 -0.00799 3.12601 D149 -3.13766 0.00013 0.00000 0.00731 0.00732 -3.13033 D150 0.00315 -0.00003 0.00000 0.00257 0.00258 0.00573 D151 -2.99688 0.00021 0.00000 0.11431 0.11431 -2.88257 D152 1.15058 -0.00014 0.00000 0.11533 0.11533 1.26591 D153 -0.85282 0.00043 0.00000 0.11569 0.11569 -0.73714 D154 0.13268 0.00012 0.00000 0.10251 0.10251 0.23519 D155 -2.00305 -0.00023 0.00000 0.10353 0.10353 -1.89951 D156 2.27673 0.00034 0.00000 0.10389 0.10389 2.38063 D157 0.01124 0.00009 0.00000 0.00920 0.00919 0.02043 D158 -3.13658 0.00008 0.00000 0.00572 0.00573 -3.13086 D159 -0.00486 -0.00009 0.00000 -0.00531 -0.00532 -0.01018 D160 -3.13943 -0.00009 0.00000 -0.00133 -0.00134 -3.14077 D161 3.13753 0.00008 0.00000 -0.00058 -0.00058 3.13694 D162 0.00295 0.00007 0.00000 0.00339 0.00340 0.00635 D163 3.13875 -0.00019 0.00000 -0.00897 -0.00898 3.12977 D164 -1.05910 -0.00035 0.00000 -0.00846 -0.00846 -1.06756 D165 1.05207 -0.00014 0.00000 -0.01086 -0.01086 1.04120 D166 -0.99770 -0.00028 0.00000 -0.00775 -0.00775 -1.00544 D167 1.08764 -0.00045 0.00000 -0.00723 -0.00723 1.08040 D168 -3.08438 -0.00023 0.00000 -0.00964 -0.00963 -3.09401 D169 0.98849 0.00027 0.00000 -0.00869 -0.00869 0.97981 D170 3.07383 0.00010 0.00000 -0.00817 -0.00817 3.06566 D171 -1.09819 0.00032 0.00000 -0.01057 -0.01057 -1.10876 Item Value Threshold Converged? Maximum Force 0.004339 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 1.794535 0.001800 NO RMS Displacement 0.270306 0.001200 NO Predicted change in Energy=-2.085417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987671 0.352659 0.338929 2 6 0 3.494914 1.465880 0.990040 3 6 0 4.911273 1.494871 0.973506 4 6 0 5.518185 0.443577 0.326776 5 16 0 4.280488 -0.632853 -0.315453 6 1 0 5.487174 2.270277 1.466273 7 6 0 2.684935 2.529237 1.692678 8 6 0 2.511290 3.813077 0.862135 9 1 0 3.186096 2.778325 2.634209 10 1 0 1.703697 2.133535 1.962862 11 1 0 1.925101 4.553099 1.413937 12 1 0 3.478623 4.260516 0.619142 13 1 0 1.995659 3.606767 -0.078822 14 6 0 1.626907 -0.119250 0.155651 15 6 0 1.194508 -1.423567 0.089015 16 16 0 0.274149 0.960350 -0.114703 17 6 0 -0.195440 -1.588797 -0.169491 18 1 0 1.864771 -2.259916 0.244478 19 6 0 -0.846923 -0.378591 -0.304723 20 6 0 -2.248880 -0.065554 -0.546768 21 6 0 -2.766032 0.865705 -1.413452 22 16 0 -3.545416 -0.803049 0.369496 23 6 0 -4.185071 1.001068 -1.377760 24 1 0 -2.136462 1.438287 -2.083688 25 6 0 -4.763391 0.154181 -0.455190 26 6 0 -6.161217 -0.050497 -0.088865 27 6 0 -6.706522 -0.076871 1.169296 28 16 0 -7.393137 -0.426601 -1.279946 29 6 0 -8.105751 -0.370560 1.205989 30 1 0 -6.119493 0.132312 2.055449 31 6 0 -8.606771 -0.573608 -0.050078 32 1 0 -9.623133 -0.792617 -0.337455 33 6 0 -0.815238 -2.955352 -0.340093 34 6 0 -0.378038 -3.647242 -1.643401 35 1 0 -1.902858 -2.881215 -0.323667 36 1 0 -0.534347 -3.581545 0.514197 37 1 0 -0.831774 -4.638828 -1.724197 38 1 0 -0.683304 -3.061490 -2.513865 39 1 0 0.707374 -3.768693 -1.687248 40 6 0 -4.915990 2.016318 -2.222174 41 6 0 -4.714596 3.458833 -1.725212 42 1 0 -5.982982 1.790819 -2.239870 43 1 0 -4.565158 1.936072 -3.257142 44 1 0 -5.253703 4.165728 -2.361962 45 1 0 -5.085677 3.569920 -0.703310 46 1 0 -3.658406 3.741008 -1.728773 47 6 0 -8.894049 -0.422462 2.493489 48 6 0 -10.373461 -0.782233 2.343746 49 1 0 -8.806782 0.549485 2.994261 50 1 0 -8.412282 -1.142840 3.165709 51 1 0 -10.863207 -0.801700 3.320055 52 1 0 -10.901316 -0.053111 1.722775 53 1 0 -10.500759 -1.768379 1.888346 54 6 0 6.938575 0.226623 0.115549 55 6 0 7.691624 -0.929181 0.048265 56 16 0 7.973688 1.658899 -0.072818 57 6 0 9.085810 -0.659561 -0.119546 58 6 0 9.388660 0.664054 -0.191274 59 1 0 9.834586 -1.439626 -0.178825 60 1 0 10.350436 1.141334 -0.315850 61 6 0 7.117564 -2.328047 0.167613 62 6 0 8.148791 -3.431687 0.420031 63 1 0 6.559482 -2.579650 -0.748173 64 1 0 6.368411 -2.348354 0.974152 65 1 0 7.650078 -4.405021 0.504821 66 1 0 8.872124 -3.497101 -0.402216 67 1 0 8.701667 -3.253474 1.351095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2413317 0.0270487 0.0257952 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4250.0880839231 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81275460 A.U. after 18 cycles Convg = 0.6196D-08 -V/T = 2.0026 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789454 -0.000172213 0.001627081 2 6 -0.003797542 -0.000417515 -0.002621356 3 6 0.004291943 0.000275957 0.002352726 4 6 -0.001305019 -0.000627570 -0.004916717 5 16 0.003942731 0.000305235 0.003815681 6 1 -0.000453910 0.000123956 -0.000543679 7 6 0.000396569 0.000073681 -0.000236800 8 6 -0.000073879 0.000071381 0.000007795 9 1 0.000100706 0.000036735 -0.000056721 10 1 -0.000058799 -0.000067166 -0.000032352 11 1 0.000027728 -0.000023230 0.000041705 12 1 0.000070348 -0.000012103 -0.000048605 13 1 -0.000078436 0.000044969 0.000073562 14 6 -0.000855199 0.000616206 -0.000087952 15 6 -0.000220415 -0.000364607 0.000424528 16 16 0.000295297 -0.000222861 -0.000088819 17 6 0.000028173 0.000234797 -0.000093288 18 1 0.000037721 0.000106920 -0.000145718 19 6 0.000099415 -0.000354687 -0.000150588 20 6 -0.000151607 0.000171848 0.000010457 21 6 0.000110472 0.000035362 -0.000263334 22 16 0.000059844 -0.000003265 0.000011148 23 6 0.000103759 -0.000120234 -0.000140275 24 1 -0.000015792 0.000028881 0.000001285 25 6 -0.000085505 -0.000194097 0.000231160 26 6 0.000049900 0.000096333 -0.000245525 27 6 -0.000046517 0.000070324 0.000190074 28 16 0.000069327 0.000032516 0.000053679 29 6 0.000009365 -0.000060125 0.000013635 30 1 0.000012292 -0.000062435 -0.000061617 31 6 -0.000035650 0.000062858 0.000064136 32 1 -0.000022571 -0.000017573 -0.000141518 33 6 0.000017453 0.000045283 0.000122162 34 6 -0.000012653 -0.000065133 -0.000018084 35 1 -0.000117152 -0.000011388 0.000020161 36 1 -0.000034711 -0.000034329 0.000013544 37 1 -0.000008186 -0.000005715 0.000008898 38 1 -0.000005411 0.000046667 -0.000000136 39 1 -0.000019059 0.000012048 0.000000762 40 6 -0.000046504 0.000243556 0.000179815 41 6 -0.000018216 0.000010654 0.000078228 42 1 -0.000006152 -0.000137594 -0.000048172 43 1 -0.000024522 0.000005234 0.000053802 44 1 0.000021865 0.000008647 -0.000044841 45 1 -0.000048794 0.000067439 0.000061921 46 1 0.000033446 -0.000095325 -0.000155062 47 6 -0.000166445 -0.000191242 -0.000010976 48 6 0.000070953 0.000075299 -0.000090855 49 1 0.000024113 -0.000020889 0.000016705 50 1 -0.000026382 0.000072997 -0.000013670 51 1 -0.000032965 -0.000008148 0.000027447 52 1 0.000042715 0.000008222 0.000014134 53 1 0.000069039 0.000055060 0.000119217 54 6 0.000944317 0.004680717 0.007410463 55 6 -0.001090199 -0.002252266 -0.002591528 56 16 -0.000282454 -0.005569338 -0.007250635 57 6 0.000756850 -0.000763499 -0.002611841 58 6 -0.001918755 0.004109542 0.005218674 59 1 -0.000774454 0.000699229 0.001213261 60 1 0.000301936 -0.001268687 -0.001747710 61 6 -0.004062022 -0.000716100 -0.002670627 62 6 0.001818228 -0.001257396 0.000036522 63 1 0.000939894 -0.000889069 0.002932176 64 1 0.002786912 0.002716464 0.000551398 65 1 0.000808218 0.001504657 0.002349809 66 1 -0.001687299 -0.002402564 -0.000127195 67 1 0.000031099 0.001658690 -0.002091554 ------------------------------------------------------------------- Cartesian Forces: Max 0.007410463 RMS 0.001454350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006805880 RMS 0.000717159 Search for a local minimum. Step number 7 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 3.62D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00105 0.00251 0.00252 0.00255 0.00278 Eigenvalues --- 0.00373 0.00626 0.00629 0.00639 0.00641 Eigenvalues --- 0.00753 0.01160 0.01252 0.01298 0.01309 Eigenvalues --- 0.01319 0.01321 0.01335 0.01350 0.01363 Eigenvalues --- 0.01425 0.01624 0.01665 0.01675 0.01676 Eigenvalues --- 0.01682 0.01697 0.01713 0.01772 0.01802 Eigenvalues --- 0.01832 0.01962 0.02025 0.02065 0.02075 Eigenvalues --- 0.02077 0.02105 0.02147 0.02155 0.02163 Eigenvalues --- 0.02183 0.02214 0.02299 0.02341 0.03779 Eigenvalues --- 0.03879 0.03949 0.04019 0.04022 0.05330 Eigenvalues --- 0.05352 0.05370 0.05375 0.05411 0.05417 Eigenvalues --- 0.05430 0.05444 0.05470 0.05493 0.05495 Eigenvalues --- 0.05498 0.05566 0.05753 0.05869 0.09366 Eigenvalues --- 0.09377 0.09496 0.09613 0.09859 0.12853 Eigenvalues --- 0.12862 0.12927 0.13073 0.13157 0.15525 Eigenvalues --- 0.15869 0.15995 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16026 0.16113 Eigenvalues --- 0.16453 0.21840 0.21935 0.21943 0.21944 Eigenvalues --- 0.22014 0.22478 0.22754 0.23460 0.23546 Eigenvalues --- 0.23586 0.23773 0.23907 0.24614 0.24929 Eigenvalues --- 0.24934 0.24947 0.24956 0.24960 0.24969 Eigenvalues --- 0.24987 0.24990 0.24991 0.24996 0.25000 Eigenvalues --- 0.25131 0.25312 0.25731 0.26880 0.28613 Eigenvalues --- 0.28626 0.28644 0.29359 0.29452 0.29454 Eigenvalues --- 0.29506 0.29626 0.30008 0.30092 0.30436 Eigenvalues --- 0.31292 0.31336 0.31379 0.31386 0.31451 Eigenvalues --- 0.31783 0.31849 0.31852 0.31869 0.32224 Eigenvalues --- 0.32932 0.33514 0.34043 0.34044 0.34147 Eigenvalues --- 0.34161 0.34163 0.34407 0.34408 0.34411 Eigenvalues --- 0.34411 0.34417 0.34430 0.34454 0.34459 Eigenvalues --- 0.34488 0.34493 0.34506 0.34529 0.34567 Eigenvalues --- 0.34663 0.34724 0.34743 0.35092 0.35595 Eigenvalues --- 0.35603 0.35612 0.35719 0.36142 0.36909 Eigenvalues --- 0.36991 0.37151 0.37373 0.39534 0.39829 Eigenvalues --- 0.39921 0.40331 0.40442 0.40874 0.43282 Eigenvalues --- 0.46371 0.46507 0.47451 0.47581 0.49109 Eigenvalues --- 0.49390 0.49533 0.50630 0.51015 0.55531 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.62926178D-04. Quartic linear search produced a step of -0.31216. Iteration 1 RMS(Cart)= 0.03189503 RMS(Int)= 0.00011367 Iteration 2 RMS(Cart)= 0.00028638 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61883 -0.00156 -0.00098 -0.00141 -0.00240 2.61643 R2 3.31151 0.00178 0.00023 0.00443 0.00466 3.31617 R3 2.74366 0.00072 0.00052 0.00093 0.00145 2.74511 R4 2.67727 0.00334 0.00039 0.00715 0.00755 2.68482 R5 2.85373 -0.00045 -0.00017 -0.00092 -0.00109 2.85265 R6 2.59919 -0.00018 0.00103 -0.00324 -0.00221 2.59699 R7 2.04906 -0.00063 -0.00022 -0.00111 -0.00133 2.04773 R8 3.32884 -0.00426 -0.00110 -0.01092 -0.01202 3.31683 R9 2.74446 -0.00134 -0.00063 0.00423 0.00359 2.74805 R10 2.90809 0.00011 -0.00008 0.00039 0.00031 2.90840 R11 2.06982 -0.00005 0.00008 -0.00021 -0.00014 2.06968 R12 2.06353 0.00009 0.00002 0.00014 0.00016 2.06369 R13 2.06641 0.00001 -0.00002 0.00006 0.00004 2.06645 R14 2.06576 0.00002 0.00000 0.00008 0.00008 2.06584 R15 2.06477 -0.00001 0.00001 -0.00003 -0.00001 2.06476 R16 2.59976 0.00007 -0.00042 0.00069 0.00027 2.60003 R17 3.31030 -0.00033 -0.00030 -0.00050 -0.00081 3.30950 R18 2.68985 0.00014 0.00037 -0.00020 0.00016 2.69001 R19 2.04658 0.00002 0.00005 -0.00005 -0.00001 2.04658 R20 3.31951 0.00001 -0.00018 0.00031 0.00013 3.31964 R21 2.60982 -0.00034 -0.00013 -0.00043 -0.00056 2.60926 R22 2.85388 -0.00011 -0.00007 -0.00020 -0.00027 2.85361 R23 2.75282 0.00011 0.00036 -0.00029 0.00006 2.75288 R24 2.59508 -0.00009 -0.00021 0.00019 -0.00002 2.59506 R25 3.30807 0.00007 -0.00008 0.00033 0.00025 3.30832 R26 2.69461 -0.00012 0.00014 -0.00048 -0.00034 2.69427 R27 2.04704 0.00001 -0.00002 0.00009 0.00008 2.04712 R28 3.31638 0.00007 0.00000 0.00021 0.00021 3.31659 R29 2.60673 -0.00003 0.00001 -0.00016 -0.00015 2.60658 R30 2.85218 0.00015 0.00003 0.00034 0.00037 2.85255 R31 2.75797 -0.00002 0.00010 -0.00027 -0.00016 2.75781 R32 2.59177 0.00013 -0.00006 0.00035 0.00029 2.59206 R33 3.31525 -0.00006 -0.00004 -0.00011 -0.00015 3.31509 R34 2.70267 0.00011 0.00003 0.00019 0.00022 2.70288 R35 2.04722 0.00000 0.00000 -0.00001 -0.00001 2.04721 R36 3.27697 -0.00005 -0.00001 -0.00015 -0.00016 3.27681 R37 2.58413 0.00009 0.00004 0.00005 0.00009 2.58422 R38 2.85453 0.00002 0.00004 -0.00003 0.00001 2.85454 R39 2.03840 0.00010 0.00001 0.00020 0.00021 2.03862 R40 2.90826 -0.00002 -0.00002 -0.00001 -0.00003 2.90823 R41 2.06031 0.00011 0.00006 0.00015 0.00021 2.06052 R42 2.07081 0.00003 -0.00002 0.00007 0.00005 2.07086 R43 2.06633 -0.00001 0.00000 -0.00001 -0.00001 2.06632 R44 2.06491 0.00005 0.00001 0.00010 0.00011 2.06502 R45 2.06559 -0.00002 0.00002 -0.00005 -0.00004 2.06556 R46 2.90820 -0.00005 -0.00004 -0.00009 -0.00012 2.90808 R47 2.06113 0.00003 -0.00002 0.00016 0.00014 2.06128 R48 2.07068 -0.00003 0.00004 -0.00014 -0.00010 2.07058 R49 2.06645 -0.00001 -0.00001 0.00002 0.00001 2.06646 R50 2.06519 0.00001 0.00000 0.00001 0.00000 2.06519 R51 2.06592 -0.00006 -0.00003 -0.00010 -0.00013 2.06580 R52 2.89104 -0.00016 0.00001 -0.00053 -0.00052 2.89053 R53 2.07274 0.00001 -0.00003 0.00009 0.00005 2.07279 R54 2.07261 -0.00007 0.00001 -0.00021 -0.00019 2.07242 R55 2.06440 0.00003 0.00000 0.00010 0.00009 2.06449 R56 2.06651 -0.00001 -0.00001 0.00002 0.00000 2.06652 R57 2.06671 -0.00010 -0.00003 -0.00018 -0.00021 2.06650 R58 2.60994 0.00082 0.00187 -0.00023 0.00163 2.61157 R59 3.35838 -0.00681 -0.00345 -0.01714 -0.02058 3.33779 R60 2.70212 0.00034 -0.00064 0.00300 0.00236 2.70447 R61 2.86629 -0.00125 -0.00117 0.00194 0.00076 2.86706 R62 3.27632 -0.00264 -0.00126 -0.00917 -0.01043 3.26589 R63 2.56949 0.00186 0.00045 0.00388 0.00433 2.57381 R64 2.04639 -0.00138 -0.00032 -0.00284 -0.00316 2.04323 R65 2.04259 -0.00116 -0.00039 -0.00162 -0.00201 2.04058 R66 2.89391 0.00098 0.00019 0.00026 0.00045 2.89436 R67 2.08164 -0.00298 -0.00096 -0.00533 -0.00629 2.07535 R68 2.08054 -0.00376 -0.00067 -0.00780 -0.00846 2.07208 R69 2.07292 -0.00290 -0.00079 -0.00496 -0.00574 2.06718 R70 2.07318 -0.00268 -0.00070 -0.00457 -0.00527 2.06791 R71 2.07381 -0.00257 -0.00079 -0.00417 -0.00495 2.06885 A1 1.93604 -0.00064 -0.00001 -0.00207 -0.00208 1.93395 A2 2.29623 -0.00054 -0.00079 -0.00050 -0.00129 2.29494 A3 2.05050 0.00118 0.00086 0.00256 0.00342 2.05392 A4 1.95722 -0.00032 0.00000 -0.00080 -0.00080 1.95642 A5 2.19929 0.00050 -0.00050 0.00232 0.00182 2.20110 A6 2.12614 -0.00018 0.00055 -0.00158 -0.00103 2.12511 A7 2.01637 -0.00069 -0.00002 -0.00225 -0.00228 2.01409 A8 2.14159 0.00001 -0.00157 0.00180 0.00023 2.14182 A9 2.12458 0.00068 0.00167 0.00019 0.00187 2.12645 A10 1.90547 0.00076 -0.00039 0.00376 0.00336 1.90883 A11 2.23207 -0.00015 -0.00128 -0.00182 -0.00310 2.22897 A12 2.14464 -0.00061 0.00191 -0.00284 -0.00092 2.14372 A13 1.60936 0.00088 0.00045 0.00117 0.00160 1.61096 A14 1.97888 0.00022 0.00023 0.00051 0.00074 1.97962 A15 1.89092 -0.00020 0.00008 -0.00207 -0.00199 1.88893 A16 1.91977 -0.00001 -0.00046 0.00165 0.00118 1.92095 A17 1.90269 -0.00004 0.00000 -0.00074 -0.00073 1.90196 A18 1.91182 -0.00003 -0.00008 0.00088 0.00080 1.91262 A19 1.85550 0.00004 0.00024 -0.00035 -0.00011 1.85539 A20 1.93128 -0.00004 -0.00009 0.00001 -0.00008 1.93120 A21 1.94077 -0.00010 0.00013 -0.00069 -0.00056 1.94020 A22 1.93961 0.00016 -0.00005 0.00090 0.00084 1.94045 A23 1.88550 0.00004 -0.00003 0.00000 -0.00003 1.88547 A24 1.88533 -0.00005 0.00000 -0.00018 -0.00018 1.88515 A25 1.87911 -0.00002 0.00005 -0.00004 0.00001 1.87912 A26 2.22541 0.00024 0.00079 -0.00057 0.00021 2.22562 A27 2.14473 -0.00011 -0.00119 0.00167 0.00048 2.14520 A28 1.91146 -0.00012 0.00044 -0.00094 -0.00050 1.91096 A29 2.01061 0.00003 -0.00036 0.00073 0.00036 2.01097 A30 2.13021 0.00007 0.00002 0.00018 0.00020 2.13040 A31 2.14215 -0.00010 0.00035 -0.00085 -0.00050 2.14165 A32 1.61058 0.00014 -0.00017 0.00064 0.00047 1.61105 A33 1.95703 0.00000 -0.00001 -0.00013 -0.00014 1.95689 A34 2.12506 0.00028 0.00043 0.00030 0.00073 2.12579 A35 2.19972 -0.00028 -0.00040 -0.00021 -0.00061 2.19911 A36 1.93509 -0.00004 0.00010 -0.00028 -0.00018 1.93491 A37 2.05826 -0.00003 0.00045 -0.00075 -0.00030 2.05796 A38 2.28971 0.00008 -0.00054 0.00106 0.00052 2.29023 A39 2.23067 -0.00021 0.00006 -0.00073 -0.00067 2.23000 A40 2.13565 0.00018 -0.00017 0.00087 0.00070 2.13635 A41 1.91464 0.00004 0.00015 -0.00007 0.00008 1.91472 A42 2.00793 -0.00001 -0.00008 0.00000 -0.00008 2.00786 A43 2.12948 0.00004 -0.00012 0.00047 0.00036 2.12984 A44 2.14562 -0.00003 0.00020 -0.00048 -0.00028 2.14535 A45 1.60907 -0.00006 -0.00005 -0.00013 -0.00018 1.60889 A46 1.95593 0.00006 -0.00002 0.00023 0.00021 1.95614 A47 2.13151 -0.00006 -0.00002 0.00007 0.00005 2.13156 A48 2.19460 0.00000 0.00003 -0.00019 -0.00016 2.19444 A49 1.93713 -0.00003 0.00001 -0.00004 -0.00003 1.93710 A50 2.06039 0.00041 0.00019 0.00121 0.00139 2.06179 A51 2.28566 -0.00038 -0.00020 -0.00118 -0.00139 2.28428 A52 2.23161 0.00030 0.00025 0.00068 0.00093 2.23254 A53 2.13200 -0.00035 -0.00027 -0.00075 -0.00102 2.13098 A54 1.91719 0.00006 0.00002 0.00022 0.00024 1.91742 A55 2.00036 -0.00010 0.00001 -0.00036 -0.00036 2.00000 A56 2.13084 0.00008 -0.00002 0.00039 0.00037 2.13121 A57 2.15173 0.00002 0.00002 -0.00001 0.00001 2.15174 A58 1.59891 0.00002 0.00001 -0.00003 -0.00002 1.59889 A59 1.94484 0.00001 -0.00002 0.00011 0.00008 1.94492 A60 2.14062 0.00023 0.00004 0.00074 0.00078 2.14140 A61 2.19765 -0.00023 -0.00001 -0.00085 -0.00086 2.19679 A62 1.96324 0.00001 -0.00001 0.00008 0.00007 1.96330 A63 2.08025 -0.00004 -0.00002 -0.00014 -0.00016 2.08009 A64 2.23964 0.00003 0.00003 0.00008 0.00011 2.23975 A65 1.96697 0.00008 0.00000 0.00034 0.00034 1.96731 A66 1.92429 -0.00006 -0.00005 -0.00053 -0.00058 1.92370 A67 1.90056 -0.00003 -0.00002 0.00004 0.00002 1.90057 A68 1.90363 0.00000 0.00007 -0.00002 0.00004 1.90367 A69 1.90761 0.00001 -0.00001 0.00040 0.00039 1.90800 A70 1.85753 -0.00001 0.00002 -0.00026 -0.00024 1.85729 A71 1.93092 -0.00001 0.00003 -0.00006 -0.00002 1.93089 A72 1.93292 0.00000 -0.00003 0.00006 0.00003 1.93295 A73 1.94552 0.00001 -0.00007 0.00012 0.00005 1.94557 A74 1.88739 0.00001 0.00001 0.00000 0.00000 1.88739 A75 1.88423 0.00001 0.00002 0.00004 0.00005 1.88429 A76 1.88075 -0.00001 0.00005 -0.00017 -0.00012 1.88063 A77 1.96759 0.00007 0.00008 0.00018 0.00026 1.96785 A78 1.92171 -0.00010 -0.00023 -0.00019 -0.00041 1.92129 A79 1.90088 0.00001 0.00009 -0.00035 -0.00026 1.90062 A80 1.90397 0.00009 0.00016 0.00057 0.00073 1.90471 A81 1.90896 -0.00010 -0.00013 -0.00054 -0.00067 1.90829 A82 1.85745 0.00003 0.00002 0.00032 0.00035 1.85780 A83 1.93198 -0.00004 -0.00007 -0.00013 -0.00020 1.93178 A84 1.93136 0.00018 0.00009 0.00094 0.00103 1.93239 A85 1.94691 -0.00025 -0.00005 -0.00133 -0.00137 1.94554 A86 1.88744 -0.00004 0.00002 -0.00001 0.00001 1.88745 A87 1.88341 0.00012 0.00001 0.00033 0.00034 1.88375 A88 1.88058 0.00004 0.00000 0.00022 0.00022 1.88080 A89 2.01452 -0.00038 -0.00008 -0.00142 -0.00150 2.01302 A90 1.89354 0.00012 0.00003 0.00032 0.00035 1.89389 A91 1.89203 0.00010 -0.00002 0.00029 0.00028 1.89231 A92 1.90711 0.00010 0.00017 -0.00005 0.00011 1.90722 A93 1.90742 0.00012 -0.00009 0.00073 0.00064 1.90806 A94 1.84133 -0.00005 -0.00001 0.00028 0.00027 1.84160 A95 1.92862 0.00005 0.00006 0.00030 0.00036 1.92898 A96 1.94503 -0.00005 -0.00007 -0.00020 -0.00026 1.94477 A97 1.94482 -0.00012 -0.00011 -0.00047 -0.00058 1.94424 A98 1.87860 0.00001 0.00010 -0.00003 0.00008 1.87868 A99 1.87957 0.00006 -0.00002 0.00049 0.00047 1.88004 A100 1.88448 0.00005 0.00003 -0.00007 -0.00003 1.88445 A101 2.29878 -0.00169 -0.00070 -0.00304 -0.00374 2.29504 A102 2.05406 0.00081 0.00104 -0.00041 0.00064 2.05470 A103 1.93019 0.00088 -0.00030 0.00338 0.00308 1.93327 A104 1.96010 -0.00125 -0.00038 -0.00454 -0.00493 1.95518 A105 2.16713 -0.00025 0.00079 0.00229 0.00309 2.17022 A106 2.15574 0.00150 -0.00037 0.00223 0.00187 2.15762 A107 1.59094 0.00196 0.00134 0.00474 0.00608 1.59703 A108 1.98987 -0.00026 0.00015 -0.00056 -0.00042 1.98944 A109 2.14692 0.00094 0.00097 0.00166 0.00263 2.14955 A110 2.14638 -0.00067 -0.00112 -0.00114 -0.00226 2.14412 A111 1.95325 -0.00132 -0.00072 -0.00291 -0.00363 1.94961 A112 2.07224 0.00254 0.00224 0.01038 0.01261 2.08486 A113 2.25765 -0.00122 -0.00150 -0.00744 -0.00895 2.24870 A114 2.00729 0.00119 0.00077 0.00143 0.00221 2.00949 A115 1.91451 -0.00095 -0.00093 -0.00556 -0.00650 1.90801 A116 1.90941 -0.00124 0.00015 -0.01172 -0.01158 1.89783 A117 1.88976 0.00031 0.00037 0.00587 0.00623 1.89600 A118 1.90092 0.00026 -0.00084 0.00499 0.00414 1.90506 A119 1.83390 0.00039 0.00045 0.00564 0.00603 1.83993 A120 1.92416 -0.00029 -0.00072 0.00040 -0.00033 1.92384 A121 1.94273 0.00144 0.00034 0.00688 0.00721 1.94994 A122 1.94128 0.00072 0.00098 0.00226 0.00322 1.94450 A123 1.88051 -0.00078 0.00008 -0.00580 -0.00572 1.87478 A124 1.88343 -0.00027 -0.00059 -0.00111 -0.00170 1.88173 A125 1.88956 -0.00093 -0.00012 -0.00316 -0.00330 1.88626 D1 -0.01910 0.00001 0.00126 -0.00165 -0.00038 -0.01947 D2 -3.12567 -0.00001 -0.00046 0.00053 0.00008 -3.12559 D3 3.08987 0.00013 0.00385 -0.00212 0.00173 3.09160 D4 -0.01671 0.00010 0.00213 0.00005 0.00219 -0.01452 D5 0.02238 0.00011 -0.00151 0.00608 0.00458 0.02696 D6 -3.09169 0.00004 -0.00367 0.00653 0.00287 -3.08882 D7 -2.55842 0.00029 0.01817 -0.00507 0.01310 -2.54532 D8 0.65023 0.00018 0.01754 -0.00845 0.00908 0.65931 D9 0.54882 0.00038 0.02088 -0.00565 0.01523 0.56406 D10 -2.52572 0.00028 0.02025 -0.00902 0.01122 -2.51450 D11 0.00410 -0.00013 -0.00022 -0.00543 -0.00563 -0.00154 D12 -3.09964 -0.00005 -0.00281 0.00217 -0.00063 -3.10027 D13 3.11235 -0.00008 0.00140 -0.00741 -0.00600 3.10635 D14 0.00862 -0.00001 -0.00119 0.00019 -0.00100 0.00762 D15 -1.76318 -0.00003 -0.00730 0.00704 -0.00026 -1.76344 D16 2.40549 0.00001 -0.00751 0.00910 0.00159 2.40708 D17 0.38408 0.00008 -0.00759 0.00979 0.00220 0.38628 D18 1.41659 -0.00007 -0.00917 0.00939 0.00022 1.41681 D19 -0.69793 -0.00002 -0.00938 0.01145 0.00207 -0.69586 D20 -2.71933 0.00005 -0.00946 0.01214 0.00268 -2.71665 D21 0.01268 0.00021 -0.00091 0.00982 0.00891 0.02159 D22 3.10667 0.00005 0.00700 -0.01172 -0.00470 3.10198 D23 3.11682 0.00012 0.00159 0.00234 0.00393 3.12074 D24 -0.07237 -0.00004 0.00951 -0.01920 -0.00968 -0.08206 D25 -0.01968 -0.00018 0.00136 -0.00892 -0.00757 -0.02725 D26 -3.11654 -0.00004 -0.00603 0.01130 0.00532 -3.11122 D27 2.56692 0.00014 0.07633 -0.05310 0.02322 2.59014 D28 -0.55342 0.00013 0.07318 -0.04852 0.02466 -0.52876 D29 -0.62821 0.00000 0.08520 -0.07717 0.00803 -0.62018 D30 2.53463 -0.00001 0.08205 -0.07258 0.00947 2.54411 D31 -3.13538 0.00015 0.00202 0.01167 0.01368 -3.12170 D32 -1.03983 0.00011 0.00200 0.01121 0.01321 -1.02661 D33 1.05323 0.00012 0.00211 0.01130 0.01341 1.06664 D34 -1.02750 0.00001 0.00227 0.00885 0.01112 -1.01638 D35 1.06805 -0.00003 0.00226 0.00839 0.01065 1.07870 D36 -3.12208 -0.00001 0.00236 0.00848 0.01085 -3.11123 D37 0.99617 0.00002 0.00252 0.00850 0.01102 1.00719 D38 3.09172 -0.00002 0.00250 0.00805 0.01055 3.10227 D39 -1.09841 0.00000 0.00261 0.00814 0.01074 -1.08766 D40 -3.08491 -0.00005 -0.00079 0.00026 -0.00053 -3.08544 D41 0.07888 -0.00011 -0.00118 -0.00244 -0.00362 0.07526 D42 -0.00305 0.00005 -0.00028 0.00335 0.00307 0.00003 D43 -3.12244 -0.00001 -0.00067 0.00066 -0.00002 -3.12246 D44 3.08923 0.00003 0.00084 -0.00162 -0.00078 3.08845 D45 0.00405 -0.00008 0.00029 -0.00446 -0.00417 -0.00012 D46 -0.00007 0.00002 0.00011 0.00008 0.00019 0.00011 D47 3.08833 0.00002 0.00040 -0.00054 -0.00014 3.08819 D48 3.11915 0.00008 0.00050 0.00281 0.00331 3.12246 D49 -0.07563 0.00008 0.00080 0.00219 0.00298 -0.07264 D50 -0.00418 0.00009 -0.00023 0.00459 0.00436 0.00018 D51 3.12184 0.00015 0.00041 0.00673 0.00714 3.12898 D52 0.00318 -0.00008 0.00011 -0.00349 -0.00337 -0.00019 D53 -3.12013 -0.00015 -0.00064 -0.00598 -0.00663 -3.12676 D54 -3.08249 -0.00010 -0.00023 -0.00286 -0.00308 -3.08557 D55 0.07739 -0.00017 -0.00098 -0.00535 -0.00634 0.07105 D56 -1.21327 -0.00003 -0.00439 0.00303 -0.00135 -1.21463 D57 2.93835 -0.00005 -0.00443 0.00321 -0.00122 2.93712 D58 0.90647 0.00002 -0.00441 0.00379 -0.00062 0.90586 D59 1.86739 -0.00002 -0.00403 0.00233 -0.00170 1.86569 D60 -0.26418 -0.00003 -0.00408 0.00250 -0.00157 -0.26575 D61 -2.29605 0.00003 -0.00406 0.00309 -0.00097 -2.29702 D62 0.78170 0.00006 0.00564 -0.00219 0.00345 0.78514 D63 -2.28081 0.00002 0.00504 -0.00355 0.00149 -2.27932 D64 -2.37923 0.00013 0.00644 0.00045 0.00689 -2.37234 D65 0.84145 0.00009 0.00583 -0.00090 0.00493 0.84638 D66 -3.08121 0.00001 -0.00018 -0.00015 -0.00032 -3.08153 D67 0.07833 -0.00003 -0.00074 0.00006 -0.00069 0.07765 D68 -0.01056 0.00006 0.00035 0.00111 0.00146 -0.00909 D69 -3.13420 0.00002 -0.00021 0.00131 0.00110 -3.13310 D70 3.08578 -0.00001 0.00012 0.00119 0.00130 3.08708 D71 0.01054 -0.00003 -0.00039 0.00008 -0.00031 0.01023 D72 0.00456 -0.00006 -0.00010 -0.00212 -0.00222 0.00234 D73 3.09724 -0.00005 -0.00032 0.00039 0.00006 3.09731 D74 3.12802 -0.00002 0.00046 -0.00231 -0.00185 3.12617 D75 -0.06248 0.00000 0.00024 0.00019 0.00044 -0.06205 D76 -0.00821 0.00000 0.00034 -0.00127 -0.00092 -0.00913 D77 3.13162 -0.00011 -0.00009 -0.00606 -0.00616 3.12547 D78 0.00373 0.00003 -0.00020 0.00208 0.00188 0.00561 D79 -3.13580 0.00016 0.00030 0.00768 0.00798 -3.12782 D80 -3.08683 0.00002 0.00003 -0.00054 -0.00051 -3.08734 D81 0.05682 0.00015 0.00053 0.00507 0.00559 0.06242 D82 -1.26024 0.00008 0.00481 -0.00229 0.00252 -1.25773 D83 2.89237 -0.00002 0.00471 -0.00302 0.00169 2.89406 D84 0.86185 0.00000 0.00476 -0.00310 0.00166 0.86351 D85 1.82550 0.00010 0.00456 0.00058 0.00513 1.83063 D86 -0.30508 0.00001 0.00446 -0.00015 0.00431 -0.30077 D87 -2.33559 0.00002 0.00451 -0.00023 0.00428 -2.33132 D88 0.86060 0.00007 0.00191 0.00125 0.00316 0.86376 D89 -2.19912 0.00003 0.00187 -0.00123 0.00064 -2.19849 D90 -2.28318 -0.00006 0.00138 -0.00468 -0.00330 -2.28648 D91 0.94029 -0.00011 0.00134 -0.00716 -0.00583 0.93446 D92 -3.08619 -0.00001 0.00016 -0.00184 -0.00168 -3.08788 D93 0.07893 -0.00006 -0.00029 -0.00256 -0.00284 0.07609 D94 -0.01828 0.00002 0.00018 0.00036 0.00054 -0.01774 D95 -3.13634 -0.00003 -0.00026 -0.00036 -0.00062 -3.13696 D96 3.09247 0.00005 -0.00008 0.00186 0.00178 3.09425 D97 0.01958 -0.00001 -0.00012 -0.00026 -0.00038 0.01920 D98 0.00614 -0.00001 -0.00016 -0.00029 -0.00044 0.00570 D99 -3.12329 -0.00002 -0.00065 0.00017 -0.00049 -3.12378 D100 3.12389 0.00003 0.00029 0.00044 0.00074 3.12462 D101 -0.00555 0.00003 -0.00020 0.00090 0.00069 -0.00485 D102 -0.01671 0.00001 0.00004 0.00010 0.00014 -0.01656 D103 3.11407 0.00006 0.00029 0.00180 0.00209 3.11616 D104 0.00933 0.00000 0.00006 0.00007 0.00013 0.00946 D105 -3.12022 -0.00006 -0.00022 -0.00181 -0.00204 -3.12226 D106 3.13828 0.00001 0.00057 -0.00038 0.00019 3.13847 D107 0.00873 -0.00005 0.00029 -0.00227 -0.00198 0.00675 D108 -3.11878 -0.00003 -0.00286 -0.00224 -0.00509 -3.12387 D109 1.01811 0.00000 -0.00304 -0.00141 -0.00445 1.01366 D110 -0.97325 -0.00005 -0.00304 -0.00205 -0.00509 -0.97835 D111 0.03679 -0.00004 -0.00342 -0.00173 -0.00515 0.03164 D112 -2.10951 -0.00001 -0.00361 -0.00090 -0.00451 -2.11402 D113 2.18231 -0.00006 -0.00361 -0.00154 -0.00515 2.17716 D114 3.12452 0.00002 -0.00024 0.00099 0.00075 3.12526 D115 -1.06614 0.00002 -0.00023 0.00099 0.00076 -1.06538 D116 1.02767 0.00001 -0.00024 0.00090 0.00066 1.02833 D117 -1.01550 -0.00001 -0.00027 0.00053 0.00026 -1.01524 D118 1.07703 -0.00001 -0.00025 0.00053 0.00027 1.07731 D119 -3.11235 -0.00001 -0.00026 0.00044 0.00018 -3.11217 D120 1.00878 -0.00001 -0.00021 0.00043 0.00022 1.00901 D121 3.10131 -0.00001 -0.00020 0.00043 0.00023 3.10155 D122 -1.08807 -0.00001 -0.00021 0.00034 0.00014 -1.08793 D123 3.13729 -0.00006 -0.00043 -0.00862 -0.00905 3.12824 D124 -1.05363 -0.00002 -0.00039 -0.00810 -0.00849 -1.06212 D125 1.03983 -0.00002 -0.00036 -0.00807 -0.00843 1.03140 D126 -1.00536 -0.00007 -0.00054 -0.00833 -0.00887 -1.01423 D127 1.08691 -0.00003 -0.00051 -0.00781 -0.00832 1.07860 D128 -3.10281 -0.00003 -0.00048 -0.00777 -0.00825 -3.11106 D129 1.01978 -0.00004 -0.00050 -0.00792 -0.00842 1.01136 D130 3.11205 0.00000 -0.00047 -0.00740 -0.00786 3.10419 D131 -1.07767 0.00000 -0.00044 -0.00736 -0.00780 -1.08548 D132 3.13661 0.00000 0.00031 -0.00080 -0.00049 3.13612 D133 -1.05867 0.00002 0.00044 -0.00077 -0.00032 -1.05900 D134 1.04764 -0.00003 0.00037 -0.00131 -0.00094 1.04669 D135 -1.00748 -0.00003 0.00042 -0.00145 -0.00102 -1.00851 D136 1.08042 -0.00001 0.00055 -0.00141 -0.00086 1.07956 D137 -3.09646 -0.00006 0.00048 -0.00195 -0.00147 -3.09793 D138 0.99927 0.00004 0.00046 -0.00074 -0.00028 0.99899 D139 3.08717 0.00006 0.00059 -0.00071 -0.00012 3.08706 D140 -1.08970 0.00001 0.00052 -0.00125 -0.00074 -1.09044 D141 -3.09662 -0.00035 -0.00611 -0.00091 -0.00701 -3.10363 D142 0.02350 -0.00023 -0.00279 -0.00227 -0.00507 0.01843 D143 0.02487 -0.00033 -0.00311 -0.00528 -0.00839 0.01648 D144 -3.13820 -0.00022 0.00020 -0.00664 -0.00645 3.13854 D145 3.09875 0.00026 0.00593 -0.00067 0.00526 3.10402 D146 -0.02589 0.00028 0.00341 0.00306 0.00649 -0.01940 D147 -0.01005 0.00021 0.00101 0.00543 0.00644 -0.00362 D148 3.12601 0.00003 0.00249 -0.00357 -0.00109 3.12492 D149 -3.13033 0.00012 -0.00229 0.00679 0.00449 -3.12584 D150 0.00573 -0.00006 -0.00081 -0.00221 -0.00303 0.00270 D151 -2.88257 0.00020 -0.03568 0.06090 0.02522 -2.85735 D152 1.26591 -0.00032 -0.03600 0.05647 0.02049 1.28640 D153 -0.73714 0.00043 -0.03611 0.05932 0.02319 -0.71395 D154 0.23519 0.00030 -0.03200 0.05930 0.02730 0.26249 D155 -1.89951 -0.00023 -0.03232 0.05488 0.02257 -1.87694 D156 2.38063 0.00052 -0.03243 0.05772 0.02527 2.40590 D157 0.02043 -0.00020 -0.00287 -0.00013 -0.00300 0.01744 D158 -3.13086 -0.00003 -0.00179 0.00233 0.00056 -3.13029 D159 -0.01018 0.00007 0.00166 -0.00283 -0.00118 -0.01136 D160 -3.14077 -0.00014 0.00042 -0.00576 -0.00532 3.13709 D161 3.13694 0.00025 0.00018 0.00615 0.00630 -3.13994 D162 0.00635 0.00003 -0.00106 0.00323 0.00216 0.00851 D163 3.12977 -0.00021 0.00280 -0.01834 -0.01554 3.11423 D164 -1.06756 -0.00044 0.00264 -0.02091 -0.01828 -1.08584 D165 1.04120 -0.00015 0.00339 -0.01868 -0.01528 1.02592 D166 -1.00544 -0.00038 0.00242 -0.02008 -0.01767 -1.02311 D167 1.08040 -0.00061 0.00226 -0.02265 -0.02040 1.06000 D168 -3.09401 -0.00032 0.00301 -0.02041 -0.01741 -3.11142 D169 0.97981 0.00037 0.00271 -0.00785 -0.00513 0.97468 D170 3.06566 0.00013 0.00255 -0.01042 -0.00786 3.05780 D171 -1.10876 0.00043 0.00330 -0.00818 -0.00486 -1.11362 Item Value Threshold Converged? Maximum Force 0.006806 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.138007 0.001800 NO RMS Displacement 0.031912 0.001200 NO Predicted change in Energy=-3.234447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991053 -0.352974 0.350855 2 6 0 -3.498960 -1.467821 0.995944 3 6 0 -4.919111 -1.499585 0.969863 4 6 0 -5.520608 -0.444229 0.327186 5 16 0 -4.286598 0.629191 -0.309741 6 1 0 -5.496594 -2.276810 1.456326 7 6 0 -2.693243 -2.531126 1.702317 8 6 0 -2.511371 -3.813839 0.871493 9 1 0 -3.203559 -2.782416 2.638245 10 1 0 -1.715037 -2.135140 1.983202 11 1 0 -1.940168 -4.558807 1.432326 12 1 0 -3.476841 -4.254659 0.609546 13 1 0 -1.976999 -3.608875 -0.059237 14 6 0 -1.628918 0.120649 0.176303 15 6 0 -1.194954 1.425469 0.129787 16 16 0 -0.275707 -0.955483 -0.102709 17 6 0 0.195653 1.593509 -0.123799 18 1 0 -1.864996 2.260381 0.293669 19 6 0 0.846158 0.385141 -0.276089 20 6 0 2.246914 0.074007 -0.527558 21 6 0 2.759184 -0.842254 -1.412909 22 16 0 3.548282 0.793629 0.396289 23 6 0 4.177859 -0.981187 -1.384330 24 1 0 2.126429 -1.401512 -2.091411 25 6 0 4.761419 -0.150717 -0.450326 26 6 0 6.162154 0.049782 -0.093255 27 6 0 6.719931 0.056371 1.159856 28 16 0 7.382210 0.443428 -1.290743 29 6 0 8.119651 0.349340 1.186812 30 1 0 6.141715 -0.165509 2.048704 31 6 0 8.608088 0.571376 -0.071047 32 1 0 9.621320 0.796314 -0.365244 33 6 0 0.817635 2.961394 -0.273243 34 6 0 0.385574 3.672550 -1.567848 35 1 0 1.905174 2.884958 -0.254635 36 1 0 0.535564 3.575647 0.589321 37 1 0 0.841589 4.664216 -1.633310 38 1 0 0.692100 3.098511 -2.445714 39 1 0 -0.699439 3.796831 -1.613116 40 6 0 4.904055 -1.982315 -2.249770 41 6 0 4.698570 -3.433677 -1.781255 42 1 0 5.971697 -1.759363 -2.265083 43 1 0 4.551181 -1.880919 -3.282127 44 1 0 5.226914 -4.130084 -2.438266 45 1 0 5.078301 -3.569487 -0.765535 46 1 0 3.640402 -3.708099 -1.781159 47 6 0 8.921931 0.381954 2.466292 48 6 0 10.400698 0.737196 2.302803 49 1 0 8.836415 -0.595804 2.955994 50 1 0 8.450902 1.095984 3.152581 51 1 0 10.902623 0.743502 3.273136 52 1 0 10.917604 0.013014 1.667016 53 1 0 10.526091 1.727750 1.856802 54 6 0 -6.941797 -0.231916 0.103888 55 6 0 -7.692264 0.925326 0.017457 56 16 0 -7.968587 -1.658642 -0.069080 57 6 0 -9.084712 0.649593 -0.164864 58 6 0 -9.383663 -0.678051 -0.220037 59 1 0 -9.836024 1.423542 -0.239659 60 1 0 -10.346318 -1.150809 -0.345830 61 6 0 -7.120821 2.326373 0.128623 62 6 0 -8.149776 3.429535 0.393535 63 1 0 -6.574381 2.570044 -0.792317 64 1 0 -6.368113 2.337544 0.925877 65 1 0 -7.650248 4.398285 0.486393 66 1 0 -8.874652 3.511629 -0.422115 67 1 0 -8.701610 3.246939 1.321276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2421948 0.0270342 0.0257831 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4250.6084002581 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81319289 A.U. after 17 cycles Convg = 0.6139D-08 -V/T = 2.0026 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401729 0.000024347 0.001040039 2 6 -0.001155634 -0.000298444 -0.001282233 3 6 0.000919761 -0.000363548 0.001601031 4 6 0.000816200 0.000397094 -0.003099896 5 16 0.001800660 -0.000059758 0.001479357 6 1 -0.000455448 0.000079009 -0.000121996 7 6 0.000293201 0.000076193 0.000026996 8 6 -0.000040442 0.000026029 0.000008553 9 1 0.000004568 0.000003280 0.000028563 10 1 -0.000030763 0.000015207 -0.000103235 11 1 0.000014841 -0.000029228 0.000000796 12 1 0.000022070 -0.000019957 -0.000027511 13 1 -0.000027815 0.000011611 0.000029877 14 6 -0.000513302 0.000059833 -0.000280950 15 6 0.000028172 -0.000204536 0.000377359 16 16 0.000356112 0.000193596 -0.000047040 17 6 0.000132798 0.000225452 -0.000113048 18 1 0.000077538 0.000071739 -0.000072823 19 6 0.000028590 -0.000325892 0.000144956 20 6 -0.000182851 0.000115658 -0.000005538 21 6 0.000133069 0.000000203 -0.000031559 22 16 0.000029578 0.000029418 -0.000004695 23 6 0.000008989 0.000035340 -0.000279289 24 1 -0.000002529 -0.000043543 0.000031527 25 6 -0.000050750 -0.000171472 0.000093214 26 6 -0.000077345 -0.000064389 0.000027221 27 6 -0.000028816 0.000147250 -0.000000500 28 16 0.000042305 -0.000042285 0.000012946 29 6 0.000060912 -0.000023296 0.000063629 30 1 0.000012093 -0.000024697 -0.000028842 31 6 -0.000030220 0.000039793 -0.000021250 32 1 0.000022236 -0.000002498 -0.000037983 33 6 -0.000036181 0.000075455 0.000044356 34 6 -0.000021769 -0.000047321 -0.000027369 35 1 -0.000048969 -0.000017213 -0.000004019 36 1 -0.000002146 -0.000005325 0.000008909 37 1 -0.000002559 -0.000004471 0.000010931 38 1 -0.000015049 0.000007246 0.000002278 39 1 -0.000004612 -0.000003147 0.000005574 40 6 -0.000048773 0.000126213 0.000117289 41 6 0.000031178 0.000017209 0.000024230 42 1 0.000062283 -0.000050457 0.000016212 43 1 -0.000011780 0.000031421 0.000005185 44 1 0.000009271 -0.000009313 -0.000025506 45 1 -0.000012527 0.000028157 0.000021955 46 1 0.000009313 -0.000040415 -0.000040267 47 6 -0.000086556 -0.000026859 0.000051276 48 6 -0.000067238 -0.000016591 -0.000054776 49 1 0.000055879 -0.000023734 -0.000002547 50 1 -0.000021060 0.000001948 -0.000024400 51 1 -0.000003810 0.000005119 -0.000009289 52 1 0.000032372 -0.000000337 0.000015322 53 1 0.000011011 -0.000000081 0.000044703 54 6 -0.000935487 0.002196134 0.004340811 55 6 0.001270251 -0.001380354 -0.001660426 56 16 -0.000711540 -0.002163485 -0.003409517 57 6 -0.000963661 -0.000472063 -0.001407837 58 6 -0.000474370 0.001459005 0.001940606 59 1 0.000116943 0.000257991 0.000411188 60 1 0.000224163 -0.000542226 -0.000831923 61 6 -0.001834425 0.000598920 0.000167058 62 6 0.000827443 -0.000650991 0.000216087 63 1 0.000478942 -0.000387415 0.000853123 64 1 0.000908235 0.000706941 -0.000213076 65 1 0.000044764 0.000441538 0.000714078 66 1 -0.000577448 -0.000659338 -0.000049415 67 1 -0.000008141 0.000670332 -0.000658482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340811 RMS 0.000681049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003386109 RMS 0.000328823 Search for a local minimum. Step number 8 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.36D+00 RLast= 1.13D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00102 0.00251 0.00252 0.00255 0.00278 Eigenvalues --- 0.00373 0.00622 0.00630 0.00639 0.00642 Eigenvalues --- 0.00737 0.01119 0.01251 0.01298 0.01310 Eigenvalues --- 0.01319 0.01326 0.01346 0.01361 0.01367 Eigenvalues --- 0.01436 0.01624 0.01663 0.01674 0.01676 Eigenvalues --- 0.01684 0.01705 0.01713 0.01772 0.01797 Eigenvalues --- 0.01835 0.01964 0.02025 0.02063 0.02072 Eigenvalues --- 0.02077 0.02113 0.02147 0.02156 0.02158 Eigenvalues --- 0.02184 0.02214 0.02296 0.02331 0.03788 Eigenvalues --- 0.03882 0.03948 0.04018 0.04020 0.05332 Eigenvalues --- 0.05351 0.05370 0.05372 0.05417 0.05418 Eigenvalues --- 0.05428 0.05442 0.05450 0.05470 0.05492 Eigenvalues --- 0.05493 0.05564 0.05697 0.05852 0.09371 Eigenvalues --- 0.09380 0.09504 0.09840 0.09850 0.12854 Eigenvalues --- 0.12859 0.12936 0.13094 0.13149 0.14204 Eigenvalues --- 0.15945 0.15980 0.15995 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16024 0.16071 Eigenvalues --- 0.16169 0.20852 0.21935 0.21942 0.21957 Eigenvalues --- 0.22012 0.22547 0.22811 0.23462 0.23576 Eigenvalues --- 0.23593 0.23776 0.23911 0.24681 0.24917 Eigenvalues --- 0.24936 0.24937 0.24950 0.24958 0.24964 Eigenvalues --- 0.24982 0.24989 0.24991 0.24995 0.25000 Eigenvalues --- 0.25087 0.25317 0.26048 0.26992 0.28606 Eigenvalues --- 0.28622 0.28643 0.28687 0.29454 0.29456 Eigenvalues --- 0.29503 0.29567 0.29629 0.30010 0.30119 Eigenvalues --- 0.31279 0.31336 0.31371 0.31384 0.31452 Eigenvalues --- 0.31503 0.31799 0.31850 0.31854 0.31990 Eigenvalues --- 0.32289 0.32950 0.34010 0.34044 0.34045 Eigenvalues --- 0.34147 0.34162 0.34163 0.34407 0.34408 Eigenvalues --- 0.34411 0.34411 0.34417 0.34430 0.34454 Eigenvalues --- 0.34460 0.34488 0.34493 0.34506 0.34530 Eigenvalues --- 0.34571 0.34726 0.34737 0.34992 0.35595 Eigenvalues --- 0.35597 0.35605 0.35614 0.36142 0.36249 Eigenvalues --- 0.36945 0.36995 0.37155 0.37395 0.39574 Eigenvalues --- 0.39831 0.40155 0.40335 0.40484 0.43403 Eigenvalues --- 0.46405 0.46521 0.46729 0.47454 0.48919 Eigenvalues --- 0.49368 0.49531 0.50632 0.51337 0.55502 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.08646811D-04. Quartic linear search produced a step of 0.49240. Iteration 1 RMS(Cart)= 0.06234080 RMS(Int)= 0.00099342 Iteration 2 RMS(Cart)= 0.00213224 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61643 -0.00087 -0.00118 -0.00149 -0.00267 2.61376 R2 3.31617 0.00075 0.00229 0.00198 0.00427 3.32044 R3 2.74511 0.00010 0.00071 -0.00033 0.00039 2.74550 R4 2.68482 0.00080 0.00372 0.00123 0.00495 2.68977 R5 2.85265 -0.00020 -0.00053 -0.00045 -0.00099 2.85166 R6 2.59699 0.00088 -0.00109 0.00119 0.00011 2.59710 R7 2.04773 -0.00022 -0.00065 -0.00031 -0.00096 2.04677 R8 3.31683 -0.00193 -0.00592 -0.00525 -0.01117 3.30566 R9 2.74805 -0.00157 0.00177 -0.00351 -0.00174 2.74631 R10 2.90840 0.00000 0.00015 -0.00005 0.00010 2.90850 R11 2.06968 0.00002 -0.00007 0.00010 0.00003 2.06971 R12 2.06369 0.00007 0.00008 0.00025 0.00033 2.06402 R13 2.06645 -0.00001 0.00002 -0.00003 -0.00001 2.06644 R14 2.06584 -0.00001 0.00004 -0.00003 0.00000 2.06584 R15 2.06476 -0.00001 -0.00001 -0.00006 -0.00007 2.06469 R16 2.60003 -0.00018 0.00013 -0.00030 -0.00017 2.59987 R17 3.30950 -0.00025 -0.00040 -0.00075 -0.00115 3.30835 R18 2.69001 0.00009 0.00008 0.00001 0.00010 2.69011 R19 2.04658 0.00004 0.00000 0.00016 0.00016 2.04673 R20 3.31964 -0.00003 0.00006 -0.00005 0.00001 3.31965 R21 2.60926 -0.00007 -0.00027 0.00008 -0.00020 2.60906 R22 2.85361 -0.00003 -0.00013 0.00001 -0.00012 2.85349 R23 2.75288 0.00012 0.00003 0.00014 0.00017 2.75305 R24 2.59506 -0.00014 -0.00001 -0.00025 -0.00026 2.59479 R25 3.30832 0.00002 0.00012 -0.00002 0.00010 3.30842 R26 2.69427 0.00003 -0.00017 0.00009 -0.00007 2.69420 R27 2.04712 -0.00002 0.00004 -0.00012 -0.00009 2.04703 R28 3.31659 0.00002 0.00010 0.00008 0.00019 3.31678 R29 2.60658 0.00016 -0.00007 0.00056 0.00048 2.60706 R30 2.85255 0.00008 0.00018 0.00021 0.00039 2.85295 R31 2.75781 0.00007 -0.00008 0.00026 0.00018 2.75799 R32 2.59206 -0.00003 0.00014 -0.00016 -0.00002 2.59204 R33 3.31509 -0.00004 -0.00007 -0.00015 -0.00022 3.31487 R34 2.70288 0.00003 0.00011 -0.00001 0.00010 2.70299 R35 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04719 R36 3.27681 -0.00002 -0.00008 0.00004 -0.00004 3.27677 R37 2.58422 0.00006 0.00004 0.00012 0.00016 2.58438 R38 2.85454 0.00009 0.00001 0.00037 0.00038 2.85492 R39 2.03862 0.00001 0.00011 -0.00006 0.00005 2.03867 R40 2.90823 -0.00003 -0.00001 -0.00015 -0.00017 2.90806 R41 2.06052 0.00005 0.00010 0.00008 0.00019 2.06071 R42 2.07086 0.00000 0.00002 0.00002 0.00005 2.07090 R43 2.06632 -0.00001 0.00000 -0.00004 -0.00004 2.06628 R44 2.06502 0.00001 0.00005 0.00000 0.00005 2.06507 R45 2.06556 0.00000 -0.00002 -0.00001 -0.00003 2.06552 R46 2.90808 -0.00002 -0.00006 -0.00002 -0.00008 2.90800 R47 2.06128 -0.00006 0.00007 -0.00030 -0.00023 2.06105 R48 2.07058 0.00001 -0.00005 0.00006 0.00001 2.07059 R49 2.06646 -0.00001 0.00000 -0.00005 -0.00005 2.06641 R50 2.06519 0.00000 0.00000 0.00001 0.00001 2.06520 R51 2.06580 -0.00002 -0.00006 0.00000 -0.00006 2.06573 R52 2.89053 0.00003 -0.00026 0.00036 0.00010 2.89062 R53 2.07279 -0.00002 0.00003 -0.00009 -0.00006 2.07273 R54 2.07242 -0.00001 -0.00009 0.00002 -0.00007 2.07235 R55 2.06449 -0.00001 0.00005 -0.00006 -0.00001 2.06448 R56 2.06652 -0.00002 0.00000 -0.00006 -0.00006 2.06646 R57 2.06650 -0.00004 -0.00010 -0.00007 -0.00017 2.06633 R58 2.61157 0.00095 0.00080 0.00182 0.00262 2.61419 R59 3.33779 -0.00339 -0.01013 -0.00895 -0.01908 3.31871 R60 2.70447 -0.00095 0.00116 -0.00271 -0.00155 2.70292 R61 2.86706 -0.00123 0.00038 -0.00309 -0.00271 2.86435 R62 3.26589 -0.00049 -0.00513 -0.00122 -0.00636 3.25953 R63 2.57381 0.00066 0.00213 0.00132 0.00345 2.57726 R64 2.04323 -0.00015 -0.00156 0.00042 -0.00114 2.04209 R65 2.04058 -0.00047 -0.00099 -0.00079 -0.00178 2.03880 R66 2.89436 0.00027 0.00022 0.00008 0.00030 2.89467 R67 2.07535 -0.00099 -0.00310 -0.00163 -0.00473 2.07062 R68 2.07208 -0.00117 -0.00417 -0.00211 -0.00628 2.06581 R69 2.06718 -0.00083 -0.00283 -0.00077 -0.00360 2.06358 R70 2.06791 -0.00082 -0.00260 -0.00108 -0.00368 2.06423 R71 2.06885 -0.00091 -0.00244 -0.00152 -0.00396 2.06489 A1 1.93395 0.00000 -0.00103 0.00031 -0.00073 1.93322 A2 2.29494 -0.00037 -0.00063 -0.00145 -0.00208 2.29286 A3 2.05392 0.00037 0.00169 0.00110 0.00280 2.05672 A4 1.95642 -0.00001 -0.00039 0.00026 -0.00014 1.95627 A5 2.20110 0.00015 0.00089 0.00072 0.00162 2.20272 A6 2.12511 -0.00014 -0.00051 -0.00093 -0.00143 2.12368 A7 2.01409 -0.00055 -0.00112 -0.00235 -0.00348 2.01061 A8 2.14182 -0.00016 0.00011 -0.00076 -0.00065 2.14118 A9 2.12645 0.00070 0.00092 0.00330 0.00422 2.13067 A10 1.90883 0.00040 0.00165 0.00288 0.00450 1.91333 A11 2.22897 0.00017 -0.00152 0.00032 -0.00123 2.22774 A12 2.14372 -0.00057 -0.00045 -0.00227 -0.00275 2.14097 A13 1.61096 0.00016 0.00079 -0.00062 0.00015 1.61111 A14 1.97962 0.00015 0.00036 0.00057 0.00093 1.98055 A15 1.88893 -0.00004 -0.00098 0.00042 -0.00056 1.88837 A16 1.92095 -0.00008 0.00058 -0.00078 -0.00020 1.92075 A17 1.90196 -0.00007 -0.00036 -0.00035 -0.00071 1.90125 A18 1.91262 -0.00002 0.00039 -0.00017 0.00022 1.91284 A19 1.85539 0.00004 -0.00005 0.00032 0.00027 1.85566 A20 1.93120 -0.00005 -0.00004 -0.00040 -0.00044 1.93076 A21 1.94020 -0.00005 -0.00028 -0.00042 -0.00070 1.93951 A22 1.94045 0.00006 0.00041 0.00048 0.00090 1.94134 A23 1.88547 0.00004 -0.00002 0.00017 0.00015 1.88562 A24 1.88515 -0.00001 -0.00009 0.00008 -0.00001 1.88514 A25 1.87912 0.00000 0.00000 0.00012 0.00012 1.87924 A26 2.22562 0.00014 0.00010 0.00017 0.00028 2.22589 A27 2.14520 -0.00033 0.00024 -0.00111 -0.00087 2.14433 A28 1.91096 0.00019 -0.00025 0.00092 0.00066 1.91162 A29 2.01097 -0.00013 0.00018 -0.00072 -0.00055 2.01042 A30 2.13040 0.00007 0.00010 0.00044 0.00054 2.13094 A31 2.14165 0.00006 -0.00025 0.00022 -0.00003 2.14162 A32 1.61105 -0.00007 0.00023 -0.00042 -0.00020 1.61085 A33 1.95689 -0.00002 -0.00007 0.00010 0.00003 1.95692 A34 2.12579 0.00019 0.00036 0.00060 0.00096 2.12675 A35 2.19911 -0.00017 -0.00030 -0.00041 -0.00072 2.19839 A36 1.93491 0.00002 -0.00009 0.00012 0.00002 1.93493 A37 2.05796 -0.00003 -0.00015 -0.00042 -0.00057 2.05738 A38 2.29023 0.00000 0.00026 0.00035 0.00061 2.29084 A39 2.23000 -0.00013 -0.00033 -0.00046 -0.00079 2.22922 A40 2.13635 0.00009 0.00034 0.00044 0.00079 2.13714 A41 1.91472 0.00004 0.00004 -0.00006 -0.00002 1.91470 A42 2.00786 0.00001 -0.00004 0.00016 0.00013 2.00798 A43 2.12984 -0.00003 0.00018 -0.00032 -0.00014 2.12970 A44 2.14535 0.00002 -0.00014 0.00019 0.00005 2.14540 A45 1.60889 0.00002 -0.00009 0.00024 0.00015 1.60904 A46 1.95614 0.00000 0.00010 0.00000 0.00010 1.95624 A47 2.13156 -0.00017 0.00002 -0.00122 -0.00121 2.13035 A48 2.19444 0.00017 -0.00008 0.00091 0.00082 2.19526 A49 1.93710 -0.00007 -0.00001 -0.00030 -0.00032 1.93678 A50 2.06179 0.00008 0.00069 -0.00029 0.00039 2.06218 A51 2.28428 -0.00001 -0.00068 0.00059 -0.00010 2.28418 A52 2.23254 0.00013 0.00046 0.00009 0.00055 2.23309 A53 2.13098 -0.00012 -0.00050 -0.00001 -0.00052 2.13047 A54 1.91742 -0.00001 0.00012 -0.00022 -0.00011 1.91732 A55 2.00000 0.00003 -0.00017 0.00032 0.00015 2.00015 A56 2.13121 -0.00001 0.00018 -0.00017 0.00002 2.13123 A57 2.15174 -0.00002 0.00000 -0.00014 -0.00014 2.15160 A58 1.59889 0.00003 -0.00001 0.00017 0.00016 1.59904 A59 1.94492 -0.00003 0.00004 -0.00018 -0.00014 1.94478 A60 2.14140 0.00007 0.00038 -0.00004 0.00034 2.14174 A61 2.19679 -0.00003 -0.00042 0.00023 -0.00020 2.19659 A62 1.96330 -0.00002 0.00003 -0.00010 -0.00007 1.96324 A63 2.08009 -0.00002 -0.00008 -0.00012 -0.00020 2.07989 A64 2.23975 0.00003 0.00005 0.00023 0.00028 2.24003 A65 1.96731 0.00009 0.00017 0.00061 0.00078 1.96809 A66 1.92370 -0.00003 -0.00029 0.00012 -0.00016 1.92354 A67 1.90057 -0.00004 0.00001 -0.00033 -0.00032 1.90025 A68 1.90367 -0.00002 0.00002 -0.00009 -0.00007 1.90361 A69 1.90800 -0.00001 0.00019 -0.00017 0.00002 1.90803 A70 1.85729 0.00001 -0.00012 -0.00019 -0.00031 1.85698 A71 1.93089 -0.00001 -0.00001 -0.00010 -0.00011 1.93078 A72 1.93295 -0.00001 0.00002 -0.00012 -0.00010 1.93285 A73 1.94557 0.00000 0.00002 0.00004 0.00006 1.94564 A74 1.88739 0.00001 0.00000 0.00005 0.00006 1.88745 A75 1.88429 0.00001 0.00003 0.00004 0.00006 1.88435 A76 1.88063 0.00001 -0.00006 0.00009 0.00003 1.88066 A77 1.96785 -0.00001 0.00013 -0.00039 -0.00026 1.96759 A78 1.92129 -0.00003 -0.00020 0.00018 -0.00002 1.92127 A79 1.90062 0.00003 -0.00013 0.00007 -0.00006 1.90056 A80 1.90471 0.00006 0.00036 0.00042 0.00078 1.90549 A81 1.90829 -0.00004 -0.00033 -0.00029 -0.00062 1.90767 A82 1.85780 0.00000 0.00017 0.00003 0.00020 1.85800 A83 1.93178 -0.00003 -0.00010 -0.00011 -0.00021 1.93157 A84 1.93239 0.00006 0.00051 0.00016 0.00067 1.93306 A85 1.94554 -0.00007 -0.00068 -0.00016 -0.00084 1.94470 A86 1.88745 -0.00001 0.00001 -0.00005 -0.00005 1.88741 A87 1.88375 0.00005 0.00017 0.00024 0.00041 1.88416 A88 1.88080 0.00000 0.00011 -0.00007 0.00004 1.88084 A89 2.01302 -0.00003 -0.00074 0.00047 -0.00027 2.01275 A90 1.89389 -0.00001 0.00017 -0.00024 -0.00006 1.89383 A91 1.89231 0.00002 0.00014 -0.00003 0.00011 1.89242 A92 1.90722 0.00004 0.00005 0.00037 0.00042 1.90765 A93 1.90806 -0.00001 0.00032 -0.00042 -0.00010 1.90796 A94 1.84160 -0.00001 0.00013 -0.00022 -0.00009 1.84152 A95 1.92898 0.00003 0.00018 0.00017 0.00034 1.92932 A96 1.94477 -0.00004 -0.00013 -0.00030 -0.00043 1.94435 A97 1.94424 -0.00003 -0.00029 0.00005 -0.00024 1.94400 A98 1.87868 0.00001 0.00004 0.00010 0.00014 1.87882 A99 1.88004 0.00000 0.00023 -0.00009 0.00014 1.88018 A100 1.88445 0.00003 -0.00002 0.00008 0.00006 1.88451 A101 2.29504 -0.00143 -0.00184 -0.00454 -0.00640 2.28864 A102 2.05470 0.00101 0.00031 0.00276 0.00306 2.05776 A103 1.93327 0.00042 0.00152 0.00196 0.00347 1.93674 A104 1.95518 -0.00036 -0.00243 -0.00139 -0.00382 1.95136 A105 2.17022 -0.00037 0.00152 -0.00021 0.00132 2.17153 A106 2.15762 0.00073 0.00092 0.00163 0.00255 2.16017 A107 1.59703 0.00053 0.00299 0.00053 0.00353 1.60056 A108 1.98944 -0.00016 -0.00021 -0.00056 -0.00077 1.98867 A109 2.14955 0.00057 0.00129 0.00253 0.00382 2.15337 A110 2.14412 -0.00040 -0.00112 -0.00193 -0.00304 2.14107 A111 1.94961 -0.00043 -0.00179 -0.00054 -0.00234 1.94728 A112 2.08486 0.00113 0.00621 0.00531 0.01152 2.09638 A113 2.24870 -0.00071 -0.00441 -0.00477 -0.00918 2.23952 A114 2.00949 0.00001 0.00109 -0.00216 -0.00108 2.00842 A115 1.90801 -0.00011 -0.00320 0.00040 -0.00281 1.90520 A116 1.89783 0.00001 -0.00570 0.00205 -0.00366 1.89417 A117 1.89600 0.00011 0.00307 -0.00015 0.00291 1.89891 A118 1.90506 -0.00009 0.00204 -0.00137 0.00066 1.90572 A119 1.83993 0.00007 0.00297 0.00156 0.00449 1.84442 A120 1.92384 -0.00031 -0.00016 -0.00116 -0.00132 1.92252 A121 1.94994 0.00037 0.00355 0.00058 0.00413 1.95407 A122 1.94450 0.00019 0.00159 0.00019 0.00177 1.94627 A123 1.87478 -0.00009 -0.00282 -0.00009 -0.00290 1.87188 A124 1.88173 0.00004 -0.00084 0.00078 -0.00006 1.88167 A125 1.88626 -0.00023 -0.00163 -0.00029 -0.00193 1.88433 D1 -0.01947 0.00005 -0.00019 0.00468 0.00449 -0.01499 D2 -3.12559 0.00003 0.00004 0.00296 0.00299 -3.12261 D3 3.09160 0.00007 0.00085 0.00299 0.00383 3.09543 D4 -0.01452 0.00006 0.00108 0.00126 0.00234 -0.01219 D5 0.02696 -0.00007 0.00225 -0.01049 -0.00823 0.01872 D6 -3.08882 -0.00008 0.00142 -0.00900 -0.00759 -3.09641 D7 -2.54532 0.00022 0.00645 0.00655 0.01299 -2.53233 D8 0.65931 0.00020 0.00447 0.00710 0.01157 0.67088 D9 0.56406 0.00023 0.00750 0.00474 0.01224 0.57630 D10 -2.51450 0.00022 0.00553 0.00530 0.01082 -2.50367 D11 -0.00154 0.00004 -0.00277 0.00607 0.00329 0.00175 D12 -3.10027 -0.00003 -0.00031 0.00102 0.00071 -3.09957 D13 3.10635 0.00006 -0.00295 0.00774 0.00478 3.11113 D14 0.00762 -0.00001 -0.00049 0.00269 0.00220 0.00981 D15 -1.76344 -0.00002 -0.00013 0.00161 0.00148 -1.76196 D16 2.40708 -0.00001 0.00078 0.00140 0.00218 2.40926 D17 0.38628 0.00000 0.00108 0.00120 0.00228 0.38857 D18 1.41681 -0.00004 0.00011 -0.00029 -0.00018 1.41663 D19 -0.69586 -0.00003 0.00102 -0.00051 0.00051 -0.69534 D20 -2.71665 -0.00002 0.00132 -0.00070 0.00062 -2.71603 D21 0.02159 -0.00009 0.00439 -0.01366 -0.00928 0.01232 D22 3.10198 0.00004 -0.00231 0.00334 0.00104 3.10301 D23 3.12074 -0.00004 0.00193 -0.00876 -0.00684 3.11390 D24 -0.08206 0.00008 -0.00477 0.00823 0.00347 -0.07859 D25 -0.02725 0.00009 -0.00373 0.01353 0.00981 -0.01744 D26 -3.11122 -0.00005 0.00262 -0.00256 0.00006 -3.11116 D27 2.59014 -0.00010 0.01144 -0.07996 -0.06853 2.52161 D28 -0.52876 -0.00024 0.01214 -0.09183 -0.07968 -0.60843 D29 -0.62018 0.00007 0.00396 -0.06070 -0.05676 -0.67694 D30 2.54411 -0.00007 0.00467 -0.07257 -0.06790 2.47621 D31 -3.12170 0.00001 0.00674 -0.00658 0.00016 -3.12154 D32 -1.02661 0.00000 0.00651 -0.00691 -0.00040 -1.02702 D33 1.06664 0.00001 0.00660 -0.00672 -0.00012 1.06652 D34 -1.01638 0.00002 0.00548 -0.00592 -0.00045 -1.01683 D35 1.07870 0.00000 0.00525 -0.00626 -0.00101 1.07769 D36 -3.11123 0.00002 0.00534 -0.00607 -0.00073 -3.11196 D37 1.00719 0.00003 0.00543 -0.00583 -0.00040 1.00678 D38 3.10227 0.00001 0.00519 -0.00616 -0.00097 3.10131 D39 -1.08766 0.00002 0.00529 -0.00597 -0.00068 -1.08835 D40 -3.08544 -0.00009 -0.00026 -0.00742 -0.00768 -3.09311 D41 0.07526 -0.00008 -0.00178 -0.00362 -0.00541 0.06986 D42 0.00003 -0.00009 0.00151 -0.00797 -0.00646 -0.00643 D43 -3.12246 -0.00008 -0.00001 -0.00418 -0.00419 -3.12665 D44 3.08845 0.00012 -0.00038 0.00971 0.00932 3.09777 D45 -0.00012 0.00010 -0.00205 0.01018 0.00813 0.00802 D46 0.00011 0.00002 0.00009 0.00038 0.00047 0.00058 D47 3.08819 0.00006 -0.00007 0.00591 0.00585 3.09404 D48 3.12246 0.00001 0.00163 -0.00344 -0.00181 3.12065 D49 -0.07264 0.00005 0.00147 0.00210 0.00357 -0.06907 D50 0.00018 -0.00010 0.00215 -0.01019 -0.00804 -0.00786 D51 3.12898 -0.00003 0.00352 -0.00704 -0.00353 3.12546 D52 -0.00019 0.00006 -0.00166 0.00745 0.00578 0.00559 D53 -3.12676 -0.00001 -0.00326 0.00376 0.00049 -3.12627 D54 -3.08557 0.00001 -0.00152 0.00159 0.00008 -3.08549 D55 0.07105 -0.00007 -0.00312 -0.00210 -0.00522 0.06583 D56 -1.21463 -0.00004 -0.00067 -0.00205 -0.00272 -1.21734 D57 2.93712 -0.00005 -0.00060 -0.00245 -0.00305 2.93407 D58 0.90586 -0.00002 -0.00030 -0.00210 -0.00240 0.90346 D59 1.86569 0.00001 -0.00084 0.00431 0.00348 1.86916 D60 -0.26575 0.00000 -0.00077 0.00391 0.00314 -0.26261 D61 -2.29702 0.00003 -0.00048 0.00427 0.00379 -2.29323 D62 0.78514 0.00003 0.00170 -0.00011 0.00159 0.78673 D63 -2.27932 0.00002 0.00073 0.00119 0.00192 -2.27740 D64 -2.37234 0.00011 0.00339 0.00379 0.00719 -2.36515 D65 0.84638 0.00010 0.00243 0.00510 0.00753 0.85391 D66 -3.08153 0.00000 -0.00016 0.00204 0.00188 -3.07965 D67 0.07765 -0.00002 -0.00034 -0.00011 -0.00045 0.07720 D68 -0.00909 0.00001 0.00072 0.00089 0.00162 -0.00748 D69 -3.13310 -0.00001 0.00054 -0.00126 -0.00072 -3.13382 D70 3.08708 -0.00003 0.00064 -0.00442 -0.00378 3.08331 D71 0.01023 -0.00003 -0.00015 -0.00330 -0.00346 0.00678 D72 0.00234 0.00002 -0.00109 0.00292 0.00183 0.00417 D73 3.09731 -0.00003 0.00003 -0.00407 -0.00404 3.09327 D74 3.12617 0.00004 -0.00091 0.00509 0.00419 3.13036 D75 -0.06205 0.00000 0.00022 -0.00190 -0.00169 -0.06373 D76 -0.00913 0.00004 -0.00045 0.00500 0.00454 -0.00459 D77 3.12547 0.00000 -0.00303 0.00469 0.00166 3.12712 D78 0.00561 -0.00004 0.00093 -0.00532 -0.00439 0.00122 D79 -3.12782 0.00001 0.00393 -0.00496 -0.00103 -3.12885 D80 -3.08734 0.00002 -0.00025 0.00205 0.00181 -3.08553 D81 0.06242 0.00006 0.00275 0.00241 0.00517 0.06758 D82 -1.25773 0.00008 0.00124 0.00415 0.00539 -1.25234 D83 2.89406 0.00004 0.00083 0.00375 0.00458 2.89863 D84 0.86351 0.00004 0.00082 0.00357 0.00439 0.86789 D85 1.83063 0.00002 0.00253 -0.00388 -0.00135 1.82928 D86 -0.30077 -0.00002 0.00212 -0.00428 -0.00216 -0.30293 D87 -2.33132 -0.00002 0.00211 -0.00446 -0.00235 -2.33367 D88 0.86376 0.00003 0.00156 0.00025 0.00181 0.86557 D89 -2.19849 0.00004 0.00031 0.00284 0.00315 -2.19533 D90 -2.28648 -0.00002 -0.00163 -0.00013 -0.00176 -2.28823 D91 0.93446 0.00000 -0.00287 0.00246 -0.00041 0.93405 D92 -3.08788 0.00002 -0.00083 0.00181 0.00098 -3.08689 D93 0.07609 -0.00001 -0.00140 0.00093 -0.00047 0.07562 D94 -0.01774 0.00000 0.00026 -0.00051 -0.00025 -0.01799 D95 -3.13696 -0.00003 -0.00031 -0.00139 -0.00170 -3.13866 D96 3.09425 0.00000 0.00088 -0.00162 -0.00074 3.09352 D97 0.01920 0.00000 -0.00019 0.00055 0.00036 0.01955 D98 0.00570 -0.00001 -0.00022 0.00018 -0.00004 0.00566 D99 -3.12378 -0.00001 -0.00024 0.00004 -0.00020 -3.12398 D100 3.12462 0.00002 0.00036 0.00107 0.00143 3.12605 D101 -0.00485 0.00002 0.00034 0.00093 0.00127 -0.00358 D102 -0.01656 -0.00001 0.00007 -0.00046 -0.00039 -0.01696 D103 3.11616 0.00002 0.00103 0.00037 0.00140 3.11756 D104 0.00946 0.00001 0.00006 0.00025 0.00032 0.00978 D105 -3.12226 -0.00002 -0.00100 -0.00068 -0.00168 -3.12394 D106 3.13847 0.00002 0.00009 0.00040 0.00049 3.13896 D107 0.00675 -0.00002 -0.00097 -0.00053 -0.00151 0.00524 D108 -3.12387 -0.00001 -0.00251 -0.00016 -0.00267 -3.12654 D109 1.01366 -0.00003 -0.00219 -0.00080 -0.00299 1.01067 D110 -0.97835 -0.00003 -0.00251 -0.00040 -0.00291 -0.98125 D111 0.03164 -0.00001 -0.00254 -0.00032 -0.00286 0.02878 D112 -2.11402 -0.00004 -0.00222 -0.00096 -0.00318 -2.11719 D113 2.17716 -0.00003 -0.00254 -0.00056 -0.00310 2.17407 D114 3.12526 0.00000 0.00037 -0.00197 -0.00160 3.12367 D115 -1.06538 -0.00001 0.00037 -0.00204 -0.00166 -1.06704 D116 1.02833 -0.00001 0.00033 -0.00197 -0.00165 1.02668 D117 -1.01524 0.00001 0.00013 -0.00146 -0.00133 -1.01656 D118 1.07731 0.00001 0.00013 -0.00152 -0.00139 1.07592 D119 -3.11217 0.00001 0.00009 -0.00146 -0.00138 -3.11355 D120 1.00901 -0.00001 0.00011 -0.00183 -0.00172 1.00728 D121 3.10155 -0.00001 0.00011 -0.00190 -0.00178 3.09976 D122 -1.08793 -0.00001 0.00007 -0.00184 -0.00177 -1.08970 D123 3.12824 -0.00001 -0.00446 0.00317 -0.00129 3.12695 D124 -1.06212 -0.00001 -0.00418 0.00314 -0.00105 -1.06317 D125 1.03140 -0.00001 -0.00415 0.00304 -0.00111 1.03030 D126 -1.01423 -0.00002 -0.00437 0.00344 -0.00093 -1.01516 D127 1.07860 -0.00002 -0.00410 0.00341 -0.00069 1.07791 D128 -3.11106 -0.00002 -0.00406 0.00331 -0.00075 -3.11182 D129 1.01136 -0.00001 -0.00415 0.00354 -0.00060 1.01075 D130 3.10419 0.00000 -0.00387 0.00351 -0.00036 3.10383 D131 -1.08548 0.00000 -0.00384 0.00342 -0.00042 -1.08590 D132 3.13612 0.00000 -0.00024 0.00114 0.00089 3.13701 D133 -1.05900 0.00001 -0.00016 0.00118 0.00102 -1.05798 D134 1.04669 -0.00001 -0.00046 0.00111 0.00064 1.04734 D135 -1.00851 0.00000 -0.00050 0.00145 0.00095 -1.00756 D136 1.07956 0.00001 -0.00042 0.00150 0.00108 1.08064 D137 -3.09793 -0.00001 -0.00073 0.00142 0.00070 -3.09723 D138 0.99899 0.00000 -0.00014 0.00116 0.00102 1.00001 D139 3.08706 0.00001 -0.00006 0.00120 0.00115 3.08820 D140 -1.09044 0.00000 -0.00036 0.00113 0.00077 -1.08967 D141 -3.10363 -0.00020 -0.00345 -0.01016 -0.01359 -3.11722 D142 0.01843 -0.00016 -0.00250 -0.00789 -0.01037 0.00805 D143 0.01648 -0.00007 -0.00413 0.00109 -0.00304 0.01344 D144 3.13854 -0.00002 -0.00318 0.00337 0.00018 3.13872 D145 3.10402 0.00016 0.00259 0.00940 0.01205 3.11606 D146 -0.01940 0.00008 0.00320 -0.00003 0.00318 -0.01622 D147 -0.00362 0.00002 0.00317 -0.00197 0.00119 -0.00242 D148 3.12492 0.00003 -0.00054 0.00184 0.00129 3.12621 D149 -3.12584 -0.00001 0.00221 -0.00420 -0.00199 -3.12782 D150 0.00270 0.00000 -0.00149 -0.00039 -0.00189 0.00081 D151 -2.85735 0.00018 0.01242 0.05596 0.06838 -2.78898 D152 1.28640 0.00011 0.01009 0.05741 0.06751 1.35391 D153 -0.71395 0.00008 0.01142 0.05423 0.06565 -0.64830 D154 0.26249 0.00021 0.01344 0.05847 0.07190 0.33439 D155 -1.87694 0.00015 0.01111 0.05991 0.07103 -1.80591 D156 2.40590 0.00012 0.01244 0.05674 0.06917 2.47507 D157 0.01744 -0.00007 -0.00148 -0.00111 -0.00257 0.01486 D158 -3.13029 -0.00003 0.00028 -0.00149 -0.00119 -3.13149 D159 -0.01136 0.00005 -0.00058 0.00197 0.00136 -0.01000 D160 3.13709 0.00000 -0.00262 0.00236 -0.00025 3.13684 D161 -3.13994 0.00004 0.00310 -0.00186 0.00121 -3.13873 D162 0.00851 -0.00002 0.00107 -0.00148 -0.00041 0.00811 D163 3.11423 -0.00006 -0.00765 -0.00880 -0.01645 3.09777 D164 -1.08584 -0.00014 -0.00900 -0.00930 -0.01831 -1.10416 D165 1.02592 -0.00004 -0.00753 -0.00913 -0.01666 1.00927 D166 -1.02311 -0.00012 -0.00870 -0.00993 -0.01863 -1.04175 D167 1.06000 -0.00019 -0.01005 -0.01043 -0.02049 1.03951 D168 -3.11142 -0.00009 -0.00857 -0.01026 -0.01883 -3.13025 D169 0.97468 -0.00002 -0.00252 -0.00888 -0.01140 0.96328 D170 3.05780 -0.00009 -0.00387 -0.00939 -0.01325 3.04454 D171 -1.11362 0.00001 -0.00240 -0.00922 -0.01160 -1.12522 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.358538 0.001800 NO RMS Displacement 0.062661 0.001200 NO Predicted change in Energy=-1.771092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990394 0.333925 0.348364 2 6 0 3.490757 1.427963 1.030861 3 6 0 4.913292 1.469615 1.005788 4 6 0 5.516851 0.441175 0.322562 5 16 0 4.294966 -0.620943 -0.339914 6 1 0 5.485164 2.232775 1.519269 7 6 0 2.680601 2.462890 1.772313 8 6 0 2.490810 3.772028 0.985546 9 1 0 3.191274 2.685793 2.715228 10 1 0 1.704842 2.052376 2.041285 11 1 0 1.916392 4.494215 1.572284 12 1 0 3.453929 4.226329 0.738385 13 1 0 1.956603 3.596728 0.048722 14 6 0 1.629745 -0.137558 0.155664 15 6 0 1.197370 -1.441407 0.079346 16 16 0 0.278005 0.943551 -0.106932 17 6 0 -0.193469 -1.604497 -0.176476 18 1 0 1.867835 -2.279466 0.224959 19 6 0 -0.844873 -0.393488 -0.300343 20 6 0 -2.246098 -0.076729 -0.542525 21 6 0 -2.758908 0.854225 -1.411874 22 16 0 -3.546433 -0.808285 0.373470 23 6 0 -4.176992 0.997013 -1.375891 24 1 0 -2.126729 1.423233 -2.082690 25 6 0 -4.759686 0.155852 -0.450576 26 6 0 -6.159713 -0.044173 -0.090088 27 6 0 -6.712432 -0.067800 1.165046 28 16 0 -7.385887 -0.416046 -1.288115 29 6 0 -8.113067 -0.356477 1.193531 30 1 0 -6.129598 0.137428 2.054869 31 6 0 -8.607391 -0.557859 -0.065598 32 1 0 -9.622240 -0.776355 -0.359170 33 6 0 -0.817253 -2.968655 -0.349897 34 6 0 -0.390475 -3.656512 -1.658661 35 1 0 -1.904736 -2.891405 -0.326217 36 1 0 -0.533309 -3.599034 0.500362 37 1 0 -0.846835 -4.646827 -1.739887 38 1 0 -0.700626 -3.066830 -2.524843 39 1 0 0.694323 -3.779914 -1.710604 40 6 0 -4.901348 2.017472 -2.220407 41 6 0 -4.682447 3.459270 -1.729127 42 1 0 -5.970402 1.801847 -2.233444 43 1 0 -4.554671 1.931237 -3.256241 44 1 0 -5.208670 4.170223 -2.372066 45 1 0 -5.055759 3.581837 -0.709346 46 1 0 -3.622052 3.724812 -1.730278 47 6 0 -8.910564 -0.406031 2.475691 48 6 0 -10.391944 -0.750280 2.311857 49 1 0 -8.817295 0.562788 2.981408 50 1 0 -8.441104 -1.134191 3.148006 51 1 0 -10.890832 -0.769292 3.283585 52 1 0 -10.906486 -0.013010 1.689385 53 1 0 -10.524272 -1.732720 1.850403 54 6 0 6.937776 0.243130 0.090645 55 6 0 7.697805 -0.911217 0.031029 56 16 0 7.937382 1.666826 -0.150342 57 6 0 9.081525 -0.625379 -0.191338 58 6 0 9.361343 0.705003 -0.300038 59 1 0 9.843456 -1.388965 -0.255815 60 1 0 10.318076 1.176132 -0.463410 61 6 0 7.143688 -2.311643 0.202043 62 6 0 8.177545 -3.377338 0.578631 63 1 0 6.643941 -2.616261 -0.724280 64 1 0 6.361098 -2.284825 0.964847 65 1 0 7.687313 -4.342162 0.724417 66 1 0 8.929620 -3.510824 -0.202251 67 1 0 8.696192 -3.122436 1.505997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2420385 0.0270455 0.0258307 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4251.6278792732 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81337381 A.U. after 18 cycles Convg = 0.6219D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126105 -0.000223904 0.000074074 2 6 0.000532485 -0.000161433 0.000054275 3 6 -0.000634617 0.000360821 0.000211204 4 6 0.000017804 -0.001056881 -0.000445488 5 16 -0.000095741 0.000855732 -0.000090420 6 1 -0.000054351 0.000168264 0.000069218 7 6 -0.000123488 0.000009014 0.000000841 8 6 0.000036787 -0.000030456 0.000050446 9 1 -0.000026873 -0.000010641 0.000024035 10 1 0.000009514 0.000082217 -0.000035742 11 1 0.000022413 -0.000004758 0.000008969 12 1 0.000002524 0.000034492 -0.000016357 13 1 -0.000018110 -0.000040680 -0.000011824 14 6 -0.000053203 0.000039135 -0.000687659 15 6 -0.000030043 -0.000302039 0.000437132 16 16 0.000039426 -0.000269775 0.000182113 17 6 -0.000127553 -0.000015053 -0.000028325 18 1 0.000031589 0.000029527 0.000017672 19 6 0.000250147 0.000143920 -0.000038537 20 6 -0.000152936 0.000191017 -0.000247574 21 6 0.000070992 -0.000042297 -0.000052818 22 16 0.000021312 -0.000064393 0.000249161 23 6 -0.000213907 -0.000111033 0.000194455 24 1 0.000017298 -0.000002522 -0.000009833 25 6 0.000124614 0.000155973 -0.000173276 26 6 0.000030020 -0.000074945 -0.000066798 27 6 -0.000026758 0.000042015 0.000020548 28 16 0.000007032 0.000042025 0.000005574 29 6 0.000004082 0.000006192 0.000034559 30 1 -0.000000885 0.000004466 0.000012945 31 6 0.000031104 -0.000009827 -0.000044021 32 1 0.000005082 0.000008687 0.000023003 33 6 -0.000062455 -0.000012088 0.000026503 34 6 -0.000030607 0.000003844 0.000016255 35 1 -0.000023246 0.000003158 0.000032515 36 1 0.000013875 0.000004230 -0.000015644 37 1 0.000004736 0.000004389 -0.000006528 38 1 0.000005472 -0.000005696 -0.000003874 39 1 0.000016511 -0.000006297 0.000005830 40 6 0.000021005 -0.000014008 0.000004558 41 6 0.000018480 0.000007029 -0.000010671 42 1 -0.000045528 -0.000031930 -0.000002382 43 1 -0.000022118 0.000014483 -0.000038791 44 1 0.000018273 0.000012349 0.000002002 45 1 -0.000000398 0.000004482 -0.000011655 46 1 -0.000017989 0.000001848 0.000018622 47 6 -0.000009607 0.000014048 0.000026850 48 6 -0.000027426 0.000027667 0.000034567 49 1 0.000028202 -0.000009082 -0.000005076 50 1 0.000008685 -0.000016450 -0.000027242 51 1 0.000013112 -0.000001413 -0.000004295 52 1 0.000001641 0.000006194 0.000001634 53 1 -0.000001416 -0.000015575 -0.000012628 54 6 -0.000014602 0.000269712 0.000771374 55 6 0.001269985 -0.000342865 -0.000418651 56 16 -0.000494852 0.000110029 0.000010706 57 6 -0.001163996 0.000154270 -0.000396194 58 6 0.000642689 -0.000222617 -0.000270179 59 1 0.000384026 -0.000052632 0.000008206 60 1 0.000113408 0.000004432 0.000141658 61 6 -0.000052038 0.000764417 0.001467303 62 6 -0.000001885 -0.000136564 0.000085098 63 1 0.000051712 0.000208469 -0.000650545 64 1 -0.000572939 -0.000372896 -0.000415085 65 1 -0.000277831 -0.000304339 -0.000364863 66 1 0.000356845 0.000290388 -0.000167738 67 1 0.000028411 -0.000113848 0.000446808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467303 RMS 0.000265725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000820784 RMS 0.000145914 Search for a local minimum. Step number 9 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 1.02D+00 RLast= 2.32D-01 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00075 0.00251 0.00252 0.00255 0.00273 Eigenvalues --- 0.00373 0.00607 0.00628 0.00638 0.00642 Eigenvalues --- 0.00727 0.01051 0.01247 0.01298 0.01309 Eigenvalues --- 0.01319 0.01333 0.01344 0.01362 0.01398 Eigenvalues --- 0.01468 0.01627 0.01673 0.01674 0.01677 Eigenvalues --- 0.01690 0.01712 0.01732 0.01774 0.01824 Eigenvalues --- 0.01899 0.01965 0.02025 0.02068 0.02075 Eigenvalues --- 0.02078 0.02135 0.02147 0.02154 0.02166 Eigenvalues --- 0.02214 0.02240 0.02302 0.02330 0.03789 Eigenvalues --- 0.03897 0.03944 0.04015 0.04021 0.05332 Eigenvalues --- 0.05351 0.05370 0.05371 0.05417 0.05423 Eigenvalues --- 0.05427 0.05452 0.05474 0.05490 0.05494 Eigenvalues --- 0.05547 0.05564 0.05669 0.05853 0.09377 Eigenvalues --- 0.09378 0.09511 0.09844 0.10049 0.12850 Eigenvalues --- 0.12865 0.12940 0.13049 0.13147 0.14591 Eigenvalues --- 0.15899 0.15954 0.15996 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16017 0.16029 0.16097 Eigenvalues --- 0.16237 0.21106 0.21937 0.21943 0.21960 Eigenvalues --- 0.22011 0.22558 0.22798 0.23463 0.23575 Eigenvalues --- 0.23590 0.23778 0.23910 0.24657 0.24891 Eigenvalues --- 0.24935 0.24948 0.24957 0.24959 0.24974 Eigenvalues --- 0.24981 0.24990 0.24995 0.24999 0.25055 Eigenvalues --- 0.25091 0.25307 0.26056 0.27052 0.28613 Eigenvalues --- 0.28626 0.28645 0.29171 0.29454 0.29456 Eigenvalues --- 0.29507 0.29585 0.29631 0.30017 0.30171 Eigenvalues --- 0.31213 0.31306 0.31337 0.31380 0.31387 Eigenvalues --- 0.31463 0.31815 0.31853 0.31860 0.31920 Eigenvalues --- 0.32730 0.33271 0.34043 0.34044 0.34147 Eigenvalues --- 0.34160 0.34163 0.34214 0.34407 0.34408 Eigenvalues --- 0.34411 0.34413 0.34417 0.34430 0.34455 Eigenvalues --- 0.34460 0.34488 0.34493 0.34506 0.34530 Eigenvalues --- 0.34571 0.34727 0.34736 0.35000 0.35595 Eigenvalues --- 0.35604 0.35612 0.35638 0.36143 0.36529 Eigenvalues --- 0.36953 0.36997 0.37204 0.37479 0.39593 Eigenvalues --- 0.39832 0.40118 0.40338 0.40501 0.45788 Eigenvalues --- 0.46451 0.46540 0.46919 0.47463 0.48908 Eigenvalues --- 0.49425 0.49535 0.50632 0.51715 0.55827 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.98676632D-04. Quartic linear search produced a step of 0.30368. Iteration 1 RMS(Cart)= 0.11805600 RMS(Int)= 0.00482067 Iteration 2 RMS(Cart)= 0.00974910 RMS(Int)= 0.00004326 Iteration 3 RMS(Cart)= 0.00008898 RMS(Int)= 0.00001299 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61376 0.00006 -0.00081 -0.00052 -0.00133 2.61243 R2 3.32044 -0.00015 0.00130 0.00190 0.00319 3.32363 R3 2.74550 0.00015 0.00012 0.00051 0.00063 2.74613 R4 2.68977 -0.00034 0.00150 0.00279 0.00430 2.69407 R5 2.85166 0.00010 -0.00030 -0.00007 -0.00037 2.85129 R6 2.59710 0.00046 0.00003 -0.00103 -0.00099 2.59611 R7 2.04677 0.00005 -0.00029 -0.00033 -0.00062 2.04615 R8 3.30566 0.00010 -0.00339 -0.00536 -0.00876 3.29690 R9 2.74631 0.00030 -0.00053 0.00276 0.00223 2.74854 R10 2.90850 -0.00004 0.00003 0.00006 0.00009 2.90859 R11 2.06971 0.00002 0.00001 -0.00004 -0.00003 2.06968 R12 2.06402 -0.00002 0.00010 0.00012 0.00022 2.06424 R13 2.06644 -0.00001 0.00000 -0.00001 -0.00002 2.06642 R14 2.06584 0.00000 0.00000 0.00004 0.00004 2.06588 R15 2.06469 -0.00002 -0.00002 -0.00012 -0.00014 2.06455 R16 2.59987 -0.00026 -0.00005 -0.00008 -0.00013 2.59973 R17 3.30835 -0.00009 -0.00035 -0.00060 -0.00095 3.30740 R18 2.69011 0.00012 0.00003 0.00004 0.00007 2.69018 R19 2.04673 0.00000 0.00005 0.00003 0.00008 2.04681 R20 3.31965 -0.00003 0.00000 0.00012 0.00012 3.31977 R21 2.60906 -0.00007 -0.00006 -0.00020 -0.00026 2.60880 R22 2.85349 -0.00004 -0.00004 -0.00023 -0.00027 2.85323 R23 2.75305 0.00015 0.00005 0.00011 0.00016 2.75322 R24 2.59479 -0.00002 -0.00008 0.00012 0.00004 2.59483 R25 3.30842 -0.00008 0.00003 -0.00014 -0.00011 3.30832 R26 2.69420 0.00009 -0.00002 -0.00003 -0.00005 2.69415 R27 2.04703 0.00000 -0.00003 0.00000 -0.00003 2.04701 R28 3.31678 -0.00002 0.00006 0.00002 0.00008 3.31686 R29 2.60706 -0.00015 0.00015 -0.00024 -0.00009 2.60697 R30 2.85295 0.00000 0.00012 0.00015 0.00027 2.85322 R31 2.75799 -0.00006 0.00005 -0.00026 -0.00021 2.75778 R32 2.59204 -0.00004 -0.00001 0.00000 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0.02683 D112 -2.11719 -0.00003 -0.00096 -0.00108 -0.00205 -2.11924 D113 2.17407 -0.00002 -0.00094 -0.00114 -0.00208 2.17199 D114 3.12367 0.00001 -0.00049 -0.00032 -0.00081 3.12286 D115 -1.06704 0.00002 -0.00050 -0.00027 -0.00078 -1.06782 D116 1.02668 0.00001 -0.00050 -0.00037 -0.00087 1.02582 D117 -1.01656 -0.00001 -0.00040 -0.00087 -0.00127 -1.01783 D118 1.07592 -0.00001 -0.00042 -0.00082 -0.00124 1.07467 D119 -3.11355 -0.00001 -0.00042 -0.00091 -0.00133 -3.11488 D120 1.00728 0.00000 -0.00052 -0.00079 -0.00132 1.00597 D121 3.09976 0.00001 -0.00054 -0.00075 -0.00129 3.09847 D122 -1.08970 0.00000 -0.00054 -0.00084 -0.00137 -1.09108 D123 3.12695 0.00000 -0.00039 -0.00429 -0.00468 3.12226 D124 -1.06317 0.00000 -0.00032 -0.00415 -0.00447 -1.06764 D125 1.03030 0.00000 -0.00034 -0.00425 -0.00458 1.02571 D126 -1.01516 -0.00001 -0.00028 -0.00424 -0.00453 -1.01969 D127 1.07791 -0.00001 -0.00021 -0.00411 -0.00431 1.07359 D128 -3.11182 -0.00001 -0.00023 -0.00420 -0.00443 -3.11624 D129 1.01075 -0.00001 -0.00018 -0.00407 -0.00426 1.00650 D130 3.10383 -0.00001 -0.00011 -0.00393 -0.00404 3.09978 D131 -1.08590 -0.00001 -0.00013 -0.00403 -0.00416 -1.09006 D132 3.13701 -0.00001 0.00027 0.00076 0.00103 3.13805 D133 -1.05798 0.00000 0.00031 0.00081 0.00112 -1.05686 D134 1.04734 0.00000 0.00020 0.00070 0.00089 1.04823 D135 -1.00756 -0.00001 0.00029 0.00065 0.00093 -1.00662 D136 1.08064 0.00000 0.00033 0.00069 0.00102 1.08166 D137 -3.09723 0.00000 0.00021 0.00058 0.00079 -3.09644 D138 1.00001 0.00000 0.00031 0.00086 0.00117 1.00118 D139 3.08820 0.00001 0.00035 0.00091 0.00126 3.08946 D140 -1.08967 0.00001 0.00023 0.00080 0.00103 -1.08863 D141 -3.11722 0.00002 -0.00413 -0.00150 -0.00562 -3.12284 D142 0.00805 -0.00003 -0.00315 -0.00482 -0.00796 0.00009 D143 0.01344 0.00001 -0.00092 -0.00275 -0.00368 0.00976 D144 3.13872 -0.00004 0.00005 -0.00607 -0.00602 3.13270 D145 3.11606 -0.00003 0.00366 0.00068 0.00437 3.12043 D146 -0.01622 -0.00001 0.00097 0.00180 0.00277 -0.01345 D147 -0.00242 0.00001 0.00036 0.00260 0.00296 0.00053 D148 3.12621 -0.00003 0.00039 -0.00286 -0.00249 3.12372 D149 -3.12782 0.00007 -0.00060 0.00595 0.00535 -3.12248 D150 0.00081 0.00003 -0.00057 0.00048 -0.00010 0.00071 D151 -2.78898 0.00024 0.02076 0.15000 0.17077 -2.61821 D152 1.35391 0.00028 0.02050 0.14848 0.16898 1.52289 D153 -0.64830 0.00010 0.01994 0.14787 0.16781 -0.48049 D154 0.33439 0.00018 0.02184 0.14624 0.16807 0.50246 D155 -1.80591 0.00022 0.02157 0.14471 0.16628 -1.63963 D156 2.47507 0.00004 0.02101 0.14410 0.16511 2.64018 D157 0.01486 0.00002 -0.00078 -0.00036 -0.00114 0.01372 D158 -3.13149 0.00005 -0.00036 0.00293 0.00259 -3.12890 D159 -0.01000 -0.00001 0.00041 -0.00115 -0.00075 -0.01075 D160 3.13684 -0.00005 -0.00008 -0.00481 -0.00487 3.13197 D161 -3.13873 0.00002 0.00037 0.00423 0.00457 -3.13416 D162 0.00811 -0.00001 -0.00012 0.00057 0.00045 0.00856 D163 3.09777 -0.00007 -0.00500 -0.02144 -0.02643 3.07134 D164 -1.10416 -0.00003 -0.00556 -0.02210 -0.02766 -1.13182 D165 1.00927 -0.00005 -0.00506 -0.02173 -0.02679 0.98248 D166 -1.04175 0.00003 -0.00566 -0.02056 -0.02622 -1.06797 D167 1.03951 0.00007 -0.00622 -0.02123 -0.02745 1.01206 D168 -3.13025 0.00006 -0.00572 -0.02086 -0.02658 3.12636 D169 0.96328 -0.00020 -0.00346 -0.01832 -0.02178 0.94150 D170 3.04454 -0.00016 -0.00402 -0.01899 -0.02301 3.02153 D171 -1.12522 -0.00018 -0.00352 -0.01862 -0.02214 -1.14736 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.813070 0.001800 NO RMS Displacement 0.120924 0.001200 NO Predicted change in Energy=-1.411748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996434 0.317022 0.330262 2 6 0 3.502279 1.369923 1.069619 3 6 0 4.927027 1.410352 1.039525 4 6 0 5.520951 0.414589 0.302609 5 16 0 4.297157 -0.587892 -0.433011 6 1 0 5.504175 2.139195 1.594588 7 6 0 2.700486 2.361988 1.875549 8 6 0 2.502526 3.712916 1.165041 9 1 0 3.222644 2.533094 2.822967 10 1 0 1.727686 1.937168 2.133265 11 1 0 1.940672 4.403185 1.800338 12 1 0 3.463320 4.177145 0.927364 13 1 0 1.952278 3.591299 0.229083 14 6 0 1.633435 -0.142972 0.124338 15 6 0 1.198895 -1.440437 -0.018365 16 16 0 0.278710 0.951033 -0.051916 17 6 0 -0.194186 -1.587967 -0.271621 18 1 0 1.870093 -2.285794 0.071215 19 6 0 -0.844963 -0.371600 -0.324234 20 6 0 -2.246770 -0.040289 -0.542969 21 6 0 -2.761511 0.942255 -1.352364 22 16 0 -3.544505 -0.823132 0.333351 23 6 0 -4.179286 1.083815 -1.302921 24 1 0 -2.130976 1.550789 -1.989151 25 6 0 -4.760129 0.185874 -0.431440 26 6 0 -6.159854 -0.039617 -0.085550 27 6 0 -6.713885 -0.143779 1.164893 28 16 0 -7.384026 -0.335843 -1.306380 29 6 0 -8.113990 -0.436265 1.173181 30 1 0 -6.132347 0.004924 2.066735 31 6 0 -8.606586 -0.557645 -0.096913 32 1 0 -9.620542 -0.759380 -0.405260 33 6 0 -0.821913 -2.939265 -0.515827 34 6 0 -0.403298 -3.556220 -1.861974 35 1 0 -1.909126 -2.860525 -0.482611 36 1 0 -0.535855 -3.615536 0.297721 37 1 0 -0.861854 -4.540017 -1.993965 38 1 0 -0.716930 -2.920251 -2.693481 39 1 0 0.680983 -3.678260 -1.926430 40 6 0 -4.904941 2.155695 -2.080202 41 6 0 -4.684282 3.563518 -1.499286 42 1 0 -5.974088 1.941469 -2.105017 43 1 0 -4.559877 2.135001 -3.119940 44 1 0 -5.207496 4.314365 -2.097781 45 1 0 -5.059508 3.623304 -0.474596 46 1 0 -3.623253 3.825803 -1.481729 47 6 0 -8.913000 -0.568595 2.448559 48 6 0 -10.394203 -0.901118 2.260574 49 1 0 -8.820009 0.365360 3.016076 50 1 0 -8.444566 -1.338993 3.072775 51 1 0 -10.894840 -0.981990 3.228202 52 1 0 -10.907233 -0.125316 1.685515 53 1 0 -10.525871 -1.851936 1.736975 54 6 0 6.940535 0.221363 0.051790 55 6 0 7.705201 -0.931748 0.030821 56 16 0 7.918641 1.633691 -0.274165 57 6 0 9.080274 -0.647148 -0.237944 58 6 0 9.346916 0.680333 -0.414043 59 1 0 9.849463 -1.404520 -0.282071 60 1 0 10.298913 1.144252 -0.617775 61 6 0 7.162032 -2.322491 0.286032 62 6 0 8.159722 -3.302820 0.912503 63 1 0 6.795006 -2.742599 -0.655818 64 1 0 6.288473 -2.236640 0.933985 65 1 0 7.668084 -4.253046 1.126693 66 1 0 8.998536 -3.518301 0.248416 67 1 0 8.564927 -2.916944 1.849791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2425548 0.0270364 0.0258536 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4252.0836372533 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81345498 A.U. after 14 cycles Convg = 0.6079D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516634 0.000671438 -0.000404455 2 6 0.001537905 -0.000430284 0.000968406 3 6 -0.001676198 -0.000543032 -0.000958770 4 6 0.000074843 0.000752917 0.001639640 5 16 -0.001596018 -0.000703480 -0.001487000 6 1 0.000092788 0.000138980 0.000216532 7 6 -0.000193277 -0.000139990 0.000122596 8 6 0.000077034 -0.000048898 0.000001459 9 1 -0.000117066 -0.000057402 0.000021510 10 1 0.000034594 0.000122283 0.000011520 11 1 0.000010938 0.000021556 0.000009848 12 1 -0.000028243 0.000028669 0.000007565 13 1 0.000004449 -0.000027983 -0.000068936 14 6 -0.000140933 -0.000589096 -0.000325334 15 6 0.000226783 0.000124937 0.000164911 16 16 0.000243653 0.000738971 -0.000332036 17 6 -0.000101319 0.000118275 -0.000223017 18 1 0.000046316 0.000083788 0.000112786 19 6 -0.000110649 -0.000353609 0.000485423 20 6 -0.000210641 -0.000092869 0.000097965 21 6 0.000111241 -0.000075641 0.000077234 22 16 0.000000733 0.000064096 -0.000197548 23 6 -0.000122807 0.000064676 -0.000084292 24 1 0.000042760 0.000005827 -0.000019313 25 6 0.000064705 0.000021036 0.000112848 26 6 0.000013217 -0.000078261 0.000132352 27 6 -0.000039669 -0.000017053 -0.000069352 28 16 0.000025440 0.000017501 -0.000006340 29 6 -0.000098265 0.000057280 -0.000011864 30 1 -0.000029802 0.000022627 0.000020906 31 6 0.000060863 -0.000036673 -0.000015387 32 1 0.000008666 -0.000000037 0.000067705 33 6 -0.000008580 0.000054264 -0.000132229 34 6 -0.000034012 -0.000007699 0.000017087 35 1 0.000068438 -0.000027074 0.000033041 36 1 0.000030321 0.000035218 0.000015230 37 1 0.000019165 0.000022916 -0.000042822 38 1 0.000008083 -0.000020007 0.000006225 39 1 0.000022895 -0.000014092 -0.000006709 40 6 0.000067269 -0.000048019 -0.000136745 41 6 0.000004210 -0.000026534 0.000000758 42 1 -0.000057896 -0.000023515 0.000048191 43 1 -0.000032656 0.000023535 -0.000013684 44 1 0.000012141 0.000012091 0.000007172 45 1 0.000034258 -0.000017692 -0.000056507 46 1 -0.000028611 0.000054669 0.000044373 47 6 0.000075279 0.000041052 0.000007717 48 6 -0.000038321 0.000007776 0.000099178 49 1 0.000017974 0.000001535 -0.000008982 50 1 0.000012143 -0.000020285 -0.000027562 51 1 0.000008577 -0.000005997 -0.000019850 52 1 -0.000020353 0.000010375 -0.000002339 53 1 -0.000009149 -0.000025727 -0.000050116 54 6 0.000072184 -0.001689689 -0.001569701 55 6 0.000460566 0.000125192 0.000234155 56 16 -0.000170608 0.002117061 0.002408261 57 6 -0.000766286 0.000577795 0.000549234 58 6 0.001294255 -0.001764550 -0.002010336 59 1 0.000592012 -0.000309771 -0.000464317 60 1 -0.000023380 0.000489936 0.000606064 61 6 0.000548930 0.001037490 0.002162970 62 6 0.000063823 0.000062968 0.000008884 63 1 0.000014327 0.000514114 -0.001502477 64 1 -0.001170822 -0.000781189 -0.000463308 65 1 -0.000503101 -0.000789176 -0.000877562 66 1 0.000855491 0.000842880 -0.000006266 67 1 -0.000147239 -0.000320401 0.001075411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408261 RMS 0.000553524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002374514 RMS 0.000318843 Search for a local minimum. Step number 10 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 5.75D-01 RLast= 4.78D-01 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00063 0.00250 0.00252 0.00253 0.00257 Eigenvalues --- 0.00373 0.00601 0.00628 0.00638 0.00642 Eigenvalues --- 0.00737 0.01031 0.01245 0.01298 0.01316 Eigenvalues --- 0.01319 0.01336 0.01351 0.01362 0.01418 Eigenvalues --- 0.01485 0.01628 0.01674 0.01675 0.01678 Eigenvalues --- 0.01690 0.01712 0.01754 0.01774 0.01822 Eigenvalues --- 0.01959 0.02025 0.02047 0.02068 0.02078 Eigenvalues --- 0.02078 0.02146 0.02148 0.02155 0.02176 Eigenvalues --- 0.02214 0.02294 0.02317 0.03005 0.03791 Eigenvalues --- 0.03922 0.03964 0.04014 0.04025 0.05331 Eigenvalues --- 0.05353 0.05370 0.05371 0.05417 0.05426 Eigenvalues --- 0.05426 0.05454 0.05476 0.05489 0.05493 Eigenvalues --- 0.05536 0.05563 0.05669 0.05848 0.09376 Eigenvalues --- 0.09382 0.09514 0.09841 0.09974 0.12851 Eigenvalues --- 0.12866 0.12943 0.13037 0.13146 0.15223 Eigenvalues --- 0.15877 0.15963 0.15996 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16016 0.16023 0.16113 Eigenvalues --- 0.16323 0.21518 0.21938 0.21943 0.21962 Eigenvalues --- 0.22013 0.22614 0.22952 0.23463 0.23565 Eigenvalues --- 0.23589 0.23778 0.23907 0.24706 0.24906 Eigenvalues --- 0.24935 0.24950 0.24960 0.24969 0.24972 Eigenvalues --- 0.24989 0.24990 0.24994 0.25019 0.25065 Eigenvalues --- 0.25146 0.25385 0.26577 0.27161 0.28613 Eigenvalues --- 0.28626 0.28645 0.29386 0.29454 0.29456 Eigenvalues --- 0.29506 0.29625 0.29871 0.30016 0.30290 Eigenvalues --- 0.31166 0.31299 0.31337 0.31382 0.31387 Eigenvalues --- 0.31465 0.31815 0.31856 0.31868 0.31917 Eigenvalues --- 0.32776 0.33322 0.34044 0.34044 0.34147 Eigenvalues --- 0.34162 0.34163 0.34394 0.34407 0.34408 Eigenvalues --- 0.34411 0.34416 0.34424 0.34430 0.34456 Eigenvalues --- 0.34460 0.34489 0.34493 0.34507 0.34530 Eigenvalues --- 0.34574 0.34726 0.34739 0.35009 0.35596 Eigenvalues --- 0.35604 0.35613 0.35672 0.36143 0.36902 Eigenvalues --- 0.36994 0.37106 0.37328 0.38501 0.39632 Eigenvalues --- 0.39833 0.40125 0.40339 0.40552 0.45429 Eigenvalues --- 0.46426 0.46529 0.47407 0.47462 0.48993 Eigenvalues --- 0.49403 0.49533 0.50634 0.51589 0.55465 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.32931954D-04. Quartic linear search produced a step of -0.27818. Iteration 1 RMS(Cart)= 0.02482694 RMS(Int)= 0.00019027 Iteration 2 RMS(Cart)= 0.00040107 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61243 0.00064 0.00037 0.00034 0.00071 2.61314 R2 3.32363 -0.00088 -0.00089 -0.00091 -0.00179 3.32183 R3 2.74613 0.00004 -0.00018 0.00050 0.00032 2.74646 R4 2.69407 -0.00115 -0.00120 -0.00054 -0.00173 2.69233 R5 2.85129 0.00024 0.00010 0.00044 0.00054 2.85183 R6 2.59611 0.00018 0.00027 0.00023 0.00050 2.59662 R7 2.04615 0.00022 0.00017 0.00015 0.00032 2.04647 R8 3.29690 0.00164 0.00244 0.00095 0.00338 3.30028 R9 2.74854 0.00113 -0.00062 0.00172 0.00110 2.74964 R10 2.90859 -0.00006 -0.00003 -0.00014 -0.00016 2.90843 R11 2.06968 0.00003 0.00001 0.00005 0.00006 2.06974 R12 2.06424 -0.00008 -0.00006 -0.00009 -0.00015 2.06409 R13 2.06642 0.00000 0.00000 -0.00002 -0.00001 2.06641 R14 2.06588 -0.00001 -0.00001 0.00001 -0.00001 2.06588 R15 2.06455 0.00003 0.00004 -0.00001 0.00003 2.06458 R16 2.59973 -0.00032 0.00004 -0.00055 -0.00052 2.59922 R17 3.30740 0.00004 0.00026 -0.00027 0.00000 3.30739 R18 2.69018 0.00017 -0.00002 0.00041 0.00039 2.69057 R19 2.04681 -0.00005 -0.00002 -0.00008 -0.00010 2.04671 R20 3.31977 -0.00006 -0.00003 -0.00011 -0.00015 3.31962 R21 2.60880 0.00019 0.00007 0.00010 0.00018 2.60898 R22 2.85323 0.00007 0.00007 -0.00001 0.00007 2.85329 R23 2.75322 0.00010 -0.00005 0.00034 0.00030 2.75351 R24 2.59483 -0.00003 -0.00001 -0.00003 -0.00004 2.59479 R25 3.30832 0.00002 0.00003 -0.00004 -0.00002 3.30830 R26 2.69415 0.00008 0.00001 0.00015 0.00017 2.69432 R27 2.04701 0.00002 0.00001 0.00005 0.00005 2.04706 R28 3.31686 -0.00002 -0.00002 -0.00005 -0.00007 3.31678 R29 2.60697 -0.00010 0.00003 -0.00030 -0.00027 2.60670 R30 2.85322 -0.00004 -0.00008 -0.00001 -0.00008 2.85313 R31 2.75778 -0.00002 0.00006 -0.00015 -0.00010 2.75768 R32 2.59203 -0.00001 0.00000 -0.00002 -0.00001 2.59202 R33 3.31472 0.00000 0.00004 -0.00005 0.00000 3.31471 R34 2.70297 -0.00002 0.00000 -0.00005 -0.00005 2.70292 R35 2.04721 -0.00001 0.00000 -0.00001 -0.00001 2.04720 R36 3.27673 -0.00001 0.00001 -0.00003 -0.00001 3.27672 R37 2.58452 -0.00007 -0.00004 -0.00003 -0.00007 2.58445 R38 2.85500 -0.00004 -0.00002 -0.00014 -0.00016 2.85484 R39 2.03870 -0.00005 -0.00001 -0.00006 -0.00007 2.03862 R40 2.90796 0.00002 0.00003 0.00003 0.00006 2.90802 R41 2.06087 -0.00008 -0.00005 -0.00007 -0.00012 2.06075 R42 2.07098 -0.00003 -0.00002 -0.00003 -0.00005 2.07093 R43 2.06625 0.00003 0.00001 0.00005 0.00005 2.06631 R44 2.06510 -0.00002 -0.00001 -0.00003 -0.00004 2.06507 R45 2.06553 0.00002 0.00000 0.00005 0.00005 2.06558 R46 2.90804 0.00000 -0.00001 0.00003 0.00002 2.90806 R47 2.06109 0.00003 -0.00001 0.00013 0.00012 2.06121 R48 2.07057 0.00001 0.00001 0.00000 0.00001 2.07058 R49 2.06640 0.00000 0.00000 0.00001 0.00001 2.06641 R50 2.06522 -0.00003 -0.00001 -0.00005 -0.00005 2.06517 R51 2.06567 0.00000 0.00002 -0.00002 -0.00001 2.06567 R52 2.89065 0.00004 -0.00001 0.00006 0.00005 2.89070 R53 2.07267 -0.00002 0.00002 -0.00005 -0.00004 2.07263 R54 2.07232 0.00003 0.00001 0.00005 0.00006 2.07238 R55 2.06446 -0.00001 0.00001 -0.00002 -0.00001 2.06445 R56 2.06643 0.00002 0.00001 0.00003 0.00004 2.06647 R57 2.06625 0.00005 0.00002 0.00008 0.00010 2.06635 R58 2.61495 -0.00025 -0.00021 0.00022 0.00002 2.61496 R59 3.30438 0.00237 0.00399 0.00088 0.00487 3.30925 R60 2.70175 -0.00036 0.00033 -0.00107 -0.00074 2.70101 R61 2.86238 -0.00061 0.00055 -0.00291 -0.00236 2.86001 R62 3.25583 0.00151 0.00103 0.00241 0.00344 3.25927 R63 2.58023 -0.00083 -0.00082 -0.00044 -0.00127 2.57896 R64 2.04161 0.00079 0.00013 0.00091 0.00104 2.04266 R65 2.03795 0.00047 0.00023 0.00038 0.00062 2.03857 R66 2.89622 0.00031 -0.00043 0.00229 0.00186 2.89807 R67 2.06861 0.00155 0.00056 0.00204 0.00260 2.07121 R68 2.06172 0.00132 0.00114 0.00080 0.00193 2.06366 R69 2.06189 0.00127 0.00047 0.00128 0.00175 2.06365 R70 2.06236 0.00107 0.00052 0.00091 0.00143 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D113 2.17199 -0.00001 0.00058 -0.00349 -0.00292 2.16907 D114 3.12286 0.00000 0.00022 0.00153 0.00175 3.12461 D115 -1.06782 0.00000 0.00022 0.00163 0.00185 -1.06597 D116 1.02582 -0.00001 0.00024 0.00145 0.00169 1.02751 D117 -1.01783 0.00000 0.00035 0.00130 0.00165 -1.01618 D118 1.07467 0.00001 0.00035 0.00140 0.00175 1.07642 D119 -3.11488 0.00000 0.00037 0.00122 0.00159 -3.11328 D120 1.00597 0.00002 0.00037 0.00154 0.00191 1.00788 D121 3.09847 0.00002 0.00036 0.00165 0.00201 3.10048 D122 -1.09108 0.00001 0.00038 0.00147 0.00185 -1.08923 D123 3.12226 0.00005 0.00130 0.00024 0.00155 3.12381 D124 -1.06764 0.00004 0.00124 0.00022 0.00147 -1.06617 D125 1.02571 0.00004 0.00127 0.00027 0.00154 1.02725 D126 -1.01969 0.00001 0.00126 -0.00052 0.00074 -1.01895 D127 1.07359 0.00000 0.00120 -0.00054 0.00066 1.07426 D128 -3.11624 0.00000 0.00123 -0.00049 0.00074 -3.11551 D129 1.00650 -0.00001 0.00118 -0.00047 0.00071 1.00721 D130 3.09978 -0.00002 0.00112 -0.00049 0.00063 3.10041 D131 -1.09006 -0.00001 0.00116 -0.00045 0.00071 -1.08935 D132 3.13805 -0.00001 -0.00029 0.00018 -0.00010 3.13794 D133 -1.05686 0.00000 -0.00031 0.00032 0.00001 -1.05685 D134 1.04823 0.00001 -0.00025 0.00040 0.00015 1.04838 D135 -1.00662 -0.00001 -0.00026 0.00011 -0.00015 -1.00677 D136 1.08166 0.00000 -0.00028 0.00025 -0.00004 1.08162 D137 -3.09644 0.00001 -0.00022 0.00033 0.00010 -3.09633 D138 1.00118 -0.00001 -0.00033 0.00021 -0.00012 1.00106 D139 3.08946 -0.00001 -0.00035 0.00034 -0.00001 3.08945 D140 -1.08863 0.00001 -0.00029 0.00042 0.00013 -1.08850 D141 -3.12284 -0.00010 0.00156 -0.00655 -0.00499 -3.12783 D142 0.00009 -0.00011 0.00222 -0.00660 -0.00438 -0.00429 D143 0.00976 0.00000 0.00102 -0.00254 -0.00151 0.00825 D144 3.13270 0.00000 0.00167 -0.00258 -0.00091 3.13179 D145 3.12043 0.00009 -0.00121 0.00549 0.00428 3.12470 D146 -0.01345 0.00000 -0.00077 0.00207 0.00130 -0.01215 D147 0.00053 0.00000 -0.00082 0.00184 0.00101 0.00155 D148 3.12372 0.00006 0.00069 0.00108 0.00177 3.12549 D149 -3.12248 -0.00001 -0.00149 0.00188 0.00039 -3.12209 D150 0.00071 0.00004 0.00003 0.00112 0.00115 0.00186 D151 -2.61821 0.00009 -0.04750 0.09735 0.04985 -2.56836 D152 1.52289 0.00035 -0.04701 0.09868 0.05168 1.57457 D153 -0.48049 -0.00012 -0.04668 0.09670 0.05002 -0.43047 D154 0.50246 0.00011 -0.04675 0.09731 0.05056 0.55302 D155 -1.63963 0.00036 -0.04626 0.09864 0.05239 -1.58724 D156 2.64018 -0.00010 -0.04593 0.09666 0.05073 2.69091 D157 0.01372 0.00000 0.00032 -0.00103 -0.00071 0.01301 D158 -3.12890 -0.00001 -0.00072 0.00070 -0.00003 -3.12893 D159 -0.01075 -0.00001 0.00021 -0.00025 -0.00004 -0.01078 D160 3.13197 0.00001 0.00136 -0.00213 -0.00078 3.13119 D161 -3.13416 -0.00006 -0.00127 0.00048 -0.00079 -3.13495 D162 0.00856 -0.00005 -0.00013 -0.00140 -0.00153 0.00703 D163 3.07134 0.00009 0.00735 -0.00739 -0.00004 3.07130 D164 -1.13182 0.00026 0.00770 -0.00596 0.00174 -1.13008 D165 0.98248 0.00004 0.00745 -0.00766 -0.00020 0.98228 D166 -1.06797 0.00000 0.00729 -0.00794 -0.00065 -1.06862 D167 1.01206 0.00017 0.00764 -0.00651 0.00113 1.01319 D168 3.12636 -0.00004 0.00739 -0.00820 -0.00081 3.12555 D169 0.94150 -0.00017 0.00606 -0.00922 -0.00316 0.93834 D170 3.02153 0.00001 0.00640 -0.00778 -0.00138 3.02015 D171 -1.14736 -0.00021 0.00616 -0.00948 -0.00332 -1.15068 Item Value Threshold Converged? Maximum Force 0.002375 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.119323 0.001800 NO RMS Displacement 0.024868 0.001200 NO Predicted change in Energy=-8.642610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995534 0.309250 0.346842 2 6 0 3.501526 1.363704 1.084592 3 6 0 4.924968 1.410505 1.046431 4 6 0 5.520281 0.417329 0.306651 5 16 0 4.295274 -0.599266 -0.411624 6 1 0 5.501578 2.146465 1.592920 7 6 0 2.698770 2.356654 1.889007 8 6 0 2.499532 3.705497 1.175092 9 1 0 3.220017 2.530415 2.836478 10 1 0 1.726164 1.931647 2.146801 11 1 0 1.939114 4.397788 1.809444 12 1 0 3.459684 4.169086 0.933614 13 1 0 1.947075 3.580635 0.240843 14 6 0 1.632782 -0.151996 0.140871 15 6 0 1.198277 -1.450273 0.008453 16 16 0 0.281131 0.941637 -0.059629 17 6 0 -0.194108 -1.599451 -0.248799 18 1 0 1.869051 -2.294671 0.108941 19 6 0 -0.844038 -0.383147 -0.314238 20 6 0 -2.245163 -0.053053 -0.540097 21 6 0 -2.756862 0.919118 -1.363788 22 16 0 -3.545786 -0.823632 0.342773 23 6 0 -4.174543 1.063821 -1.318372 24 1 0 -2.124138 1.517750 -2.007795 25 6 0 -4.758061 0.178826 -0.435734 26 6 0 -6.158851 -0.038781 -0.089325 27 6 0 -6.715772 -0.125769 1.161139 28 16 0 -7.381775 -0.344435 -1.309079 29 6 0 -8.117143 -0.411973 1.170005 30 1 0 -6.135654 0.032121 2.062327 31 6 0 -8.607737 -0.546101 -0.099541 32 1 0 -9.622090 -0.746280 -0.407457 33 6 0 -0.821487 -2.952629 -0.483526 34 6 0 -0.399211 -3.580589 -1.823462 35 1 0 -1.908691 -2.873278 -0.453758 36 1 0 -0.537629 -3.622245 0.336239 37 1 0 -0.858802 -4.564672 -1.949847 38 1 0 -0.708802 -2.950428 -2.660858 39 1 0 0.685120 -3.704835 -1.883165 40 6 0 -4.898049 2.125662 -2.111195 41 6 0 -4.673970 3.541436 -1.551262 42 1 0 -5.967805 1.913692 -2.131498 43 1 0 -4.554269 2.088809 -3.150917 44 1 0 -5.196983 4.284390 -2.159711 45 1 0 -5.047443 3.616413 -0.526959 46 1 0 -3.612583 3.802563 -1.539213 47 6 0 -8.918883 -0.525499 2.445381 48 6 0 -10.402211 -0.849425 2.258910 49 1 0 -8.820032 0.413601 3.003296 50 1 0 -8.456701 -1.292725 3.078160 51 1 0 -10.904513 -0.916823 3.226700 52 1 0 -10.909143 -0.076053 1.675197 53 1 0 -10.540042 -1.804761 1.745099 54 6 0 6.939366 0.230633 0.044912 55 6 0 7.706258 -0.920551 0.006273 56 16 0 7.914514 1.649086 -0.277127 57 6 0 9.077959 -0.632631 -0.273857 58 6 0 9.342555 0.695804 -0.440371 59 1 0 9.847275 -1.389592 -0.333585 60 1 0 10.291619 1.164309 -0.648968 61 6 0 7.169445 -2.313741 0.254060 62 6 0 8.157795 -3.275166 0.925433 63 1 0 6.842049 -2.748582 -0.697267 64 1 0 6.270754 -2.236639 0.869657 65 1 0 7.671469 -4.230855 1.132035 66 1 0 9.023098 -3.483289 0.292474 67 1 0 8.523764 -2.872965 1.872825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2427953 0.0270350 0.0258664 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4252.1467868696 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81357740 A.U. after 13 cycles Convg = 0.6795D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457017 0.000014786 -0.000098769 2 6 0.000810615 0.000166201 0.000571767 3 6 -0.000890110 -0.000186241 -0.000697725 4 6 0.000069214 0.000125341 0.001205815 5 16 -0.000989550 0.000270612 -0.000817166 6 1 0.000083145 0.000043032 0.000122326 7 6 -0.000149539 -0.000054821 -0.000003328 8 6 0.000051978 -0.000025335 0.000027422 9 1 -0.000031614 -0.000047576 -0.000024913 10 1 0.000009727 0.000073084 -0.000053608 11 1 -0.000004376 0.000025304 0.000004178 12 1 -0.000024146 0.000015994 0.000011916 13 1 0.000005417 -0.000006431 -0.000025562 14 6 -0.000040634 -0.000293450 -0.000346851 15 6 0.000048151 0.000005487 0.000114717 16 16 0.000058707 0.000117143 0.000044706 17 6 -0.000105103 0.000010659 -0.000068655 18 1 0.000007779 -0.000026323 0.000060347 19 6 0.000105496 0.000043898 0.000131849 20 6 -0.000076080 0.000023149 -0.000062992 21 6 0.000037289 -0.000067256 0.000127484 22 16 0.000016090 0.000006124 0.000004483 23 6 -0.000012867 0.000122619 -0.000077471 24 1 0.000009489 -0.000011026 0.000006146 25 6 0.000015724 -0.000046717 -0.000071257 26 6 0.000005725 -0.000055669 0.000112679 27 6 -0.000000407 0.000024740 -0.000028376 28 16 -0.000031451 -0.000019689 -0.000016324 29 6 -0.000066787 0.000062261 0.000007667 30 1 -0.000006915 0.000005869 0.000004280 31 6 0.000035931 -0.000049965 -0.000045536 32 1 -0.000003923 -0.000006760 0.000024804 33 6 -0.000030615 -0.000038702 -0.000036204 34 6 -0.000013115 0.000018253 0.000031653 35 1 0.000012431 -0.000012048 0.000003436 36 1 0.000016361 0.000014497 -0.000010993 37 1 0.000002820 0.000001565 -0.000005416 38 1 0.000000147 -0.000006191 -0.000002317 39 1 0.000006508 -0.000012443 0.000001192 40 6 0.000001280 -0.000038450 -0.000030571 41 6 0.000023028 0.000008966 -0.000016437 42 1 0.000021020 0.000015405 0.000057812 43 1 -0.000009011 0.000000703 -0.000025130 44 1 0.000001119 0.000002479 0.000003638 45 1 0.000012273 -0.000009381 -0.000014476 46 1 -0.000008408 0.000029635 0.000027988 47 6 0.000022955 0.000021812 0.000002126 48 6 -0.000014014 0.000003479 0.000048368 49 1 0.000017607 -0.000008810 0.000000031 50 1 -0.000005564 -0.000014396 -0.000021621 51 1 0.000002899 -0.000005572 -0.000009647 52 1 0.000001336 0.000003655 0.000000908 53 1 -0.000015506 -0.000015731 -0.000017429 54 6 0.000091189 -0.001382511 -0.001152709 55 6 -0.000430468 0.000237971 0.000245886 56 16 -0.000139287 0.001404905 0.001509905 57 6 -0.000059636 0.000412426 0.000503269 58 6 0.000692089 -0.001188406 -0.001364189 59 1 0.000293104 -0.000180217 -0.000353542 60 1 -0.000088342 0.000312271 0.000371039 61 6 0.000209829 0.000368243 0.000980275 62 6 0.000101559 -0.000033258 0.000027669 63 1 0.000107454 0.000294104 -0.000791706 64 1 -0.000309180 -0.000366628 -0.000271551 65 1 -0.000226546 -0.000390451 -0.000478691 66 1 0.000441690 0.000404882 0.000062020 67 1 -0.000122997 -0.000111100 0.000581358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509905 RMS 0.000331213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001490085 RMS 0.000199094 Search for a local minimum. Step number 11 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 1.42D+00 RLast= 1.37D-01 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00031 0.00249 0.00251 0.00255 0.00259 Eigenvalues --- 0.00373 0.00592 0.00628 0.00638 0.00642 Eigenvalues --- 0.00747 0.01005 0.01245 0.01298 0.01315 Eigenvalues --- 0.01325 0.01341 0.01353 0.01364 0.01442 Eigenvalues --- 0.01494 0.01628 0.01674 0.01675 0.01680 Eigenvalues --- 0.01690 0.01714 0.01763 0.01772 0.01820 Eigenvalues --- 0.01961 0.02025 0.02068 0.02072 0.02078 Eigenvalues --- 0.02115 0.02147 0.02152 0.02165 0.02174 Eigenvalues --- 0.02214 0.02298 0.02317 0.03341 0.03790 Eigenvalues --- 0.03930 0.03962 0.04016 0.04034 0.05331 Eigenvalues --- 0.05354 0.05370 0.05372 0.05417 0.05424 Eigenvalues --- 0.05428 0.05453 0.05475 0.05490 0.05492 Eigenvalues --- 0.05547 0.05563 0.05662 0.05847 0.09374 Eigenvalues --- 0.09382 0.09517 0.09718 0.09844 0.12851 Eigenvalues --- 0.12865 0.12939 0.13005 0.13147 0.14166 Eigenvalues --- 0.15913 0.15966 0.15985 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16017 0.16024 0.16075 Eigenvalues --- 0.16146 0.20937 0.21940 0.21945 0.21966 Eigenvalues --- 0.22023 0.22334 0.22899 0.23463 0.23540 Eigenvalues --- 0.23589 0.23782 0.23914 0.24464 0.24832 Eigenvalues --- 0.24928 0.24938 0.24953 0.24963 0.24973 Eigenvalues --- 0.24984 0.24988 0.24994 0.25036 0.25111 Eigenvalues --- 0.25258 0.25650 0.26064 0.27040 0.28614 Eigenvalues --- 0.28626 0.28649 0.28977 0.29455 0.29456 Eigenvalues --- 0.29508 0.29599 0.29638 0.30016 0.30110 Eigenvalues --- 0.31286 0.31336 0.31382 0.31384 0.31461 Eigenvalues --- 0.31581 0.31753 0.31851 0.31858 0.32052 Eigenvalues --- 0.32336 0.32981 0.34039 0.34044 0.34049 Eigenvalues --- 0.34147 0.34162 0.34163 0.34407 0.34408 Eigenvalues --- 0.34411 0.34412 0.34417 0.34430 0.34455 Eigenvalues --- 0.34460 0.34488 0.34493 0.34507 0.34530 Eigenvalues --- 0.34572 0.34737 0.34741 0.34995 0.35523 Eigenvalues --- 0.35596 0.35604 0.35616 0.35909 0.36143 Eigenvalues --- 0.36994 0.37027 0.37175 0.37374 0.39642 Eigenvalues --- 0.39835 0.40272 0.40334 0.40509 0.44182 Eigenvalues --- 0.46381 0.46621 0.46762 0.47455 0.49253 Eigenvalues --- 0.49364 0.49550 0.50631 0.51327 0.58056 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41277050D-04. Quartic linear search produced a step of 0.52659. Iteration 1 RMS(Cart)= 0.08779132 RMS(Int)= 0.00316046 Iteration 2 RMS(Cart)= 0.00560425 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61314 0.00014 0.00038 0.00045 0.00083 2.61397 R2 3.32183 -0.00053 -0.00094 -0.00196 -0.00291 3.31892 R3 2.74646 0.00003 0.00017 0.00067 0.00084 2.74730 R4 2.69233 -0.00071 -0.00091 -0.00126 -0.00217 2.69017 R5 2.85183 0.00008 0.00028 0.00044 0.00073 2.85255 R6 2.59662 -0.00001 0.00027 -0.00087 -0.00060 2.59601 R7 2.04647 0.00014 0.00017 0.00041 0.00058 2.04705 R8 3.30028 0.00099 0.00178 0.00254 0.00432 3.30460 R9 2.74964 0.00053 0.00058 0.00218 0.00276 2.75240 R10 2.90843 0.00000 -0.00009 0.00009 0.00000 2.90843 R11 2.06974 0.00001 0.00003 0.00000 0.00003 2.06977 R12 2.06409 -0.00001 -0.00008 0.00000 -0.00008 2.06401 R13 2.06641 0.00001 -0.00001 0.00002 0.00001 2.06642 R14 2.06588 -0.00001 0.00000 -0.00002 -0.00002 2.06585 R15 2.06458 0.00001 0.00002 0.00000 0.00002 2.06460 R16 2.59922 -0.00015 -0.00027 -0.00058 -0.00085 2.59836 R17 3.30739 -0.00003 0.00000 -0.00047 -0.00047 3.30692 R18 2.69057 0.00008 0.00021 0.00043 0.00063 2.69120 R19 2.04671 0.00000 -0.00005 -0.00004 -0.00009 2.04661 R20 3.31962 -0.00005 -0.00008 -0.00025 -0.00033 3.31929 R21 2.60898 0.00004 0.00009 0.00013 0.00022 2.60920 R22 2.85329 0.00003 0.00004 0.00006 0.00010 2.85339 R23 2.75351 0.00002 0.00016 0.00017 0.00033 2.75384 R24 2.59479 -0.00005 -0.00002 -0.00015 -0.00017 2.59462 R25 3.30830 -0.00002 -0.00001 -0.00015 -0.00016 3.30814 R26 2.69432 0.00004 0.00009 0.00012 0.00021 2.69452 R27 2.04706 0.00000 0.00003 0.00001 0.00004 2.04710 R28 3.31678 0.00000 -0.00004 0.00004 0.00000 3.31679 R29 2.60670 0.00011 -0.00014 0.00026 0.00011 2.60681 R30 2.85313 -0.00001 -0.00004 0.00000 -0.00004 2.85309 R31 2.75768 0.00005 -0.00005 0.00007 0.00002 2.75770 R32 2.59202 -0.00002 -0.00001 0.00000 -0.00001 2.59201 R33 3.31471 0.00004 0.00000 0.00013 0.00012 3.31484 R34 2.70292 0.00002 -0.00003 0.00008 0.00005 2.70297 R35 2.04720 0.00000 -0.00001 -0.00002 -0.00002 2.04718 R36 3.27672 0.00000 -0.00001 -0.00001 -0.00002 3.27670 R37 2.58445 -0.00005 -0.00004 -0.00013 -0.00017 2.58429 R38 2.85484 0.00000 -0.00008 -0.00012 -0.00020 2.85463 R39 2.03862 -0.00001 -0.00004 -0.00004 -0.00008 2.03855 R40 2.90802 -0.00001 0.00003 -0.00006 -0.00003 2.90799 R41 2.06075 -0.00001 -0.00006 -0.00006 -0.00012 2.06063 R42 2.07093 -0.00001 -0.00003 -0.00003 -0.00005 2.07088 R43 2.06631 0.00000 0.00003 0.00003 0.00006 2.06636 R44 2.06507 0.00000 -0.00002 -0.00001 -0.00003 2.06504 R45 2.06558 0.00001 0.00003 0.00004 0.00007 2.06565 R46 2.90806 0.00001 0.00001 0.00007 0.00008 2.90814 R47 2.06121 -0.00005 0.00006 -0.00014 -0.00008 2.06113 R48 2.07058 0.00001 0.00000 -0.00001 0.00000 2.07057 R49 2.06641 0.00000 0.00001 0.00001 0.00001 2.06642 R50 2.06517 0.00000 -0.00003 -0.00002 -0.00005 2.06512 R51 2.06567 0.00001 0.00000 0.00000 0.00000 2.06566 R52 2.89070 0.00001 0.00003 0.00006 0.00008 2.89079 R53 2.07263 -0.00001 -0.00002 -0.00007 -0.00009 2.07255 R54 2.07238 0.00001 0.00003 0.00005 0.00008 2.07246 R55 2.06445 0.00000 -0.00001 -0.00001 -0.00002 2.06443 R56 2.06647 0.00000 0.00002 0.00001 0.00003 2.06650 R57 2.06635 0.00002 0.00005 0.00007 0.00012 2.06647 R58 2.61496 -0.00008 0.00001 -0.00147 -0.00146 2.61350 R59 3.30925 0.00149 0.00257 0.00428 0.00685 3.31610 R60 2.70101 0.00003 -0.00039 -0.00020 -0.00060 2.70041 R61 2.86001 -0.00022 -0.00124 -0.00330 -0.00454 2.85548 R62 3.25927 0.00079 0.00181 0.00404 0.00585 3.26512 R63 2.57896 -0.00069 -0.00067 -0.00159 -0.00226 2.57669 R64 2.04266 0.00044 0.00055 0.00171 0.00226 2.04492 R65 2.03857 0.00024 0.00033 0.00070 0.00102 2.03959 R66 2.89807 0.00021 0.00098 0.00361 0.00458 2.90266 R67 2.07121 0.00083 0.00137 0.00357 0.00494 2.07615 R68 2.06366 0.00040 0.00102 -0.00026 0.00076 2.06441 R69 2.06365 0.00065 0.00092 0.00214 0.00307 2.06671 R70 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0.00078 3.10119 D131 -1.08935 0.00000 0.00037 0.00055 0.00092 -1.08843 D132 3.13794 0.00000 -0.00005 0.00071 0.00065 3.13860 D133 -1.05685 0.00000 0.00001 0.00089 0.00089 -1.05596 D134 1.04838 0.00001 0.00008 0.00089 0.00097 1.04936 D135 -1.00677 0.00000 -0.00008 0.00058 0.00050 -1.00627 D136 1.08162 0.00000 -0.00002 0.00077 0.00075 1.08236 D137 -3.09633 0.00001 0.00006 0.00077 0.00083 -3.09551 D138 1.00106 -0.00001 -0.00006 0.00063 0.00056 1.00162 D139 3.08945 -0.00001 0.00000 0.00081 0.00080 3.09026 D140 -1.08850 0.00000 0.00007 0.00081 0.00088 -1.08762 D141 -3.12783 -0.00008 -0.00263 -0.01508 -0.01770 3.13766 D142 -0.00429 -0.00012 -0.00231 -0.01553 -0.01783 -0.02212 D143 0.00825 0.00001 -0.00080 -0.00462 -0.00542 0.00283 D144 3.13179 -0.00003 -0.00048 -0.00507 -0.00555 3.12624 D145 3.12470 0.00007 0.00225 0.01264 0.01490 3.13961 D146 -0.01215 -0.00001 0.00068 0.00366 0.00433 -0.00781 D147 0.00155 0.00000 0.00053 0.00351 0.00404 0.00559 D148 3.12549 0.00005 0.00093 0.00409 0.00502 3.13051 D149 -3.12209 0.00001 0.00021 0.00383 0.00404 -3.11805 D150 0.00186 0.00005 0.00061 0.00441 0.00502 0.00688 D151 -2.56836 0.00011 0.02625 0.13802 0.16428 -2.40408 D152 1.57457 0.00028 0.02721 0.14127 0.16849 1.74306 D153 -0.43047 -0.00009 0.02634 0.13572 0.16204 -0.26843 D154 0.55302 0.00010 0.02662 0.13759 0.16423 0.71725 D155 -1.58724 0.00026 0.02759 0.14084 0.16844 -1.41880 D156 2.69091 -0.00011 0.02671 0.13530 0.16199 2.85289 D157 0.01301 0.00002 -0.00037 -0.00166 -0.00203 0.01097 D158 -3.12893 -0.00001 -0.00002 -0.00051 -0.00053 -3.12946 D159 -0.01078 -0.00002 -0.00002 -0.00071 -0.00072 -0.01151 D160 3.13119 0.00001 -0.00041 -0.00196 -0.00238 3.12881 D161 -3.13495 -0.00006 -0.00042 -0.00127 -0.00168 -3.13663 D162 0.00703 -0.00003 -0.00081 -0.00253 -0.00333 0.00369 D163 3.07130 0.00006 -0.00002 -0.00668 -0.00670 3.06460 D164 -1.13008 0.00018 0.00091 -0.00342 -0.00251 -1.13259 D165 0.98228 0.00003 -0.00011 -0.00797 -0.00807 0.97421 D166 -1.06862 -0.00003 -0.00034 -0.00938 -0.00972 -1.07833 D167 1.01319 0.00009 0.00060 -0.00612 -0.00552 1.00767 D168 3.12555 -0.00006 -0.00043 -0.01067 -0.01108 3.11446 D169 0.93834 -0.00006 -0.00166 -0.00855 -0.01022 0.92812 D170 3.02015 0.00006 -0.00073 -0.00529 -0.00603 3.01412 D171 -1.15068 -0.00009 -0.00175 -0.00984 -0.01159 -1.16227 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.590339 0.001800 NO RMS Displacement 0.088869 0.001200 NO Predicted change in Energy=-1.456024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995115 0.277247 0.362364 2 6 0 3.503285 1.305323 1.135805 3 6 0 4.925075 1.359063 1.089032 4 6 0 5.518368 0.397364 0.307794 5 16 0 4.289634 -0.595935 -0.441599 6 1 0 5.504053 2.080186 1.653126 7 6 0 2.700723 2.265360 1.980101 8 6 0 2.503037 3.641967 1.320836 9 1 0 3.220485 2.399980 2.934746 10 1 0 1.727333 1.830968 2.218381 11 1 0 1.944701 4.309683 1.982775 12 1 0 3.463415 4.113426 1.096131 13 1 0 1.948865 3.554599 0.383339 14 6 0 1.631548 -0.178536 0.146720 15 6 0 1.195161 -1.472249 -0.016018 16 16 0 0.283811 0.922921 -0.034160 17 6 0 -0.197482 -1.612514 -0.278681 18 1 0 1.864853 -2.319460 0.065721 19 6 0 -0.844395 -0.393311 -0.316932 20 6 0 -2.244141 -0.054402 -0.539380 21 6 0 -2.750029 0.937252 -1.343037 22 16 0 -3.549650 -0.839827 0.322790 23 6 0 -4.167345 1.086553 -1.297673 24 1 0 -2.113236 1.547058 -1.972420 25 6 0 -4.755957 0.185937 -0.434338 26 6 0 -6.158298 -0.031669 -0.094225 27 6 0 -6.717912 -0.144150 1.152992 28 16 0 -7.381491 -0.300426 -1.322462 29 6 0 -8.121324 -0.420452 1.153171 30 1 0 -6.138473 -0.010659 2.058536 31 6 0 -8.610715 -0.522058 -0.119760 32 1 0 -9.626008 -0.707612 -0.433543 33 6 0 -0.827153 -2.958327 -0.547472 34 6 0 -0.403728 -3.553241 -1.902027 35 1 0 -1.914164 -2.877425 -0.517217 36 1 0 -0.545695 -3.648753 0.255652 37 1 0 -0.865662 -4.532507 -2.054785 38 1 0 -0.709519 -2.901026 -2.723766 39 1 0 0.680415 -3.679057 -1.962492 40 6 0 -4.884981 2.168903 -2.067730 41 6 0 -4.647588 3.571968 -1.481787 42 1 0 -5.956529 1.966347 -2.087420 43 1 0 -4.545740 2.149240 -3.109404 44 1 0 -5.167982 4.330365 -2.073205 45 1 0 -5.015750 3.629431 -0.454462 46 1 0 -3.584386 3.825599 -1.469791 47 6 0 -8.925114 -0.557972 2.424762 48 6 0 -10.412533 -0.857423 2.229795 49 1 0 -8.814213 0.364417 3.007643 50 1 0 -8.473171 -1.347955 3.036665 51 1 0 -10.915988 -0.943697 3.195472 52 1 0 -10.909064 -0.062489 1.666434 53 1 0 -10.562814 -1.797208 1.691251 54 6 0 6.935135 0.229038 0.014784 55 6 0 7.719726 -0.909477 -0.015166 56 16 0 7.876130 1.654979 -0.385911 57 6 0 9.074371 -0.611360 -0.358821 58 6 0 9.312405 0.713530 -0.576112 59 1 0 9.852362 -1.360392 -0.427188 60 1 0 10.244464 1.192161 -0.835112 61 6 0 7.224917 -2.302161 0.299277 62 6 0 8.186215 -3.134117 1.161320 63 1 0 7.030920 -2.840325 -0.638686 64 1 0 6.259946 -2.233210 0.806726 65 1 0 7.732163 -4.096486 1.413846 66 1 0 9.125611 -3.342192 0.642352 67 1 0 8.425561 -2.616926 2.094624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2432864 0.0270149 0.0259118 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4251.8745552731 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81375405 A.U. after 14 cycles Convg = 0.6445D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280686 0.000007362 0.000259051 2 6 -0.000595326 0.000070399 -0.000141730 3 6 0.000557237 0.000173698 -0.000427326 4 6 -0.000313377 0.000443855 0.000663514 5 16 -0.000045486 -0.000000796 0.000106736 6 1 0.000061574 -0.000087528 -0.000047585 7 6 -0.000032743 -0.000012449 -0.000125194 8 6 0.000026887 -0.000063273 0.000021162 9 1 0.000019457 -0.000047380 -0.000029197 10 1 0.000019926 0.000032267 -0.000035503 11 1 -0.000010593 0.000014060 -0.000006207 12 1 -0.000007453 -0.000005447 0.000023714 13 1 0.000002594 0.000035912 0.000004306 14 6 -0.000041509 0.000006441 -0.000114100 15 6 -0.000049977 -0.000053161 0.000049602 16 16 -0.000086632 -0.000164504 0.000107201 17 6 -0.000081218 0.000024720 0.000053326 18 1 -0.000005250 -0.000078650 0.000018426 19 6 0.000155324 0.000193935 -0.000124525 20 6 0.000030977 -0.000027567 -0.000117056 21 6 -0.000033849 0.000006930 0.000045494 22 16 -0.000013218 -0.000027462 0.000172427 23 6 0.000000300 0.000000081 0.000146276 24 1 -0.000020369 -0.000014750 0.000007387 25 6 -0.000005178 0.000014635 -0.000250568 26 6 0.000006214 0.000000916 0.000009546 27 6 0.000015131 0.000058378 0.000057517 28 16 -0.000045084 -0.000026783 -0.000076815 29 6 0.000044748 -0.000006986 0.000015601 30 1 0.000004620 -0.000009562 -0.000000869 31 6 0.000010471 0.000005340 -0.000014391 32 1 -0.000017670 0.000004797 0.000000150 33 6 0.000007771 -0.000055190 0.000021834 34 6 0.000016246 0.000039087 0.000010946 35 1 -0.000039607 -0.000004518 -0.000029192 36 1 0.000000859 0.000002673 -0.000002960 37 1 -0.000015255 -0.000014652 0.000021543 38 1 -0.000011278 0.000002422 0.000002827 39 1 -0.000014145 -0.000010064 0.000004300 40 6 -0.000011496 -0.000013106 0.000048881 41 6 0.000022782 0.000023808 -0.000001194 42 1 0.000042526 0.000014856 0.000005900 43 1 0.000014723 -0.000010690 -0.000036755 44 1 -0.000015171 -0.000009362 -0.000008076 45 1 0.000001762 0.000002746 0.000018575 46 1 0.000002546 0.000006506 -0.000000531 47 6 -0.000032900 -0.000017390 -0.000027016 48 6 0.000022580 0.000007015 -0.000000043 49 1 0.000007425 -0.000019358 0.000012001 50 1 -0.000017794 -0.000005491 -0.000005209 51 1 -0.000005307 -0.000003956 -0.000001171 52 1 0.000011139 -0.000001287 0.000003303 53 1 -0.000012729 -0.000006364 0.000013818 54 6 0.000606462 -0.001131712 -0.000512410 55 6 -0.001789141 0.000964628 0.000073229 56 16 0.000227055 0.000169195 0.000039414 57 6 0.001206755 0.000107515 0.000513575 58 6 -0.000180897 -0.000176888 -0.000127009 59 1 -0.000227058 0.000023371 -0.000166911 60 1 -0.000124835 -0.000003108 -0.000026713 61 6 0.000115913 -0.000314712 -0.001156599 62 6 0.000031749 -0.000276590 0.000057833 63 1 0.000079376 -0.000215985 0.000683391 64 1 0.000334745 0.000200378 0.000210715 65 1 0.000171495 0.000239366 0.000234407 66 1 -0.000216569 -0.000051807 0.000200207 67 1 -0.000040939 0.000071235 -0.000325281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789141 RMS 0.000252438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000949677 RMS 0.000132380 Search for a local minimum. Step number 12 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Trust test= 1.21D+00 RLast= 4.36D-01 DXMaxT set to 9.83D-01 Eigenvalues --- 0.00014 0.00234 0.00251 0.00254 0.00256 Eigenvalues --- 0.00373 0.00579 0.00627 0.00638 0.00642 Eigenvalues --- 0.00734 0.00995 0.01247 0.01299 0.01315 Eigenvalues --- 0.01338 0.01347 0.01364 0.01409 0.01451 Eigenvalues --- 0.01505 0.01629 0.01674 0.01675 0.01680 Eigenvalues --- 0.01713 0.01717 0.01763 0.01784 0.01831 Eigenvalues --- 0.01962 0.02026 0.02067 0.02078 0.02080 Eigenvalues --- 0.02115 0.02148 0.02152 0.02171 0.02206 Eigenvalues --- 0.02215 0.02299 0.02390 0.03498 0.03788 Eigenvalues --- 0.03951 0.04011 0.04021 0.04095 0.05331 Eigenvalues --- 0.05355 0.05370 0.05373 0.05416 0.05421 Eigenvalues --- 0.05430 0.05452 0.05472 0.05490 0.05492 Eigenvalues --- 0.05563 0.05628 0.05693 0.05846 0.09374 Eigenvalues --- 0.09376 0.09505 0.09844 0.09880 0.12849 Eigenvalues --- 0.12862 0.12913 0.12943 0.13149 0.14292 Eigenvalues --- 0.15936 0.15968 0.15989 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16011 0.16019 0.16028 0.16124 Eigenvalues --- 0.16178 0.21229 0.21934 0.21945 0.21970 Eigenvalues --- 0.22036 0.22469 0.22800 0.23463 0.23526 Eigenvalues --- 0.23588 0.23784 0.23907 0.24218 0.24748 Eigenvalues --- 0.24917 0.24939 0.24951 0.24962 0.24975 Eigenvalues --- 0.24982 0.24989 0.24994 0.25039 0.25122 Eigenvalues --- 0.25230 0.25495 0.26039 0.27375 0.28614 Eigenvalues --- 0.28626 0.28649 0.29136 0.29455 0.29456 Eigenvalues --- 0.29508 0.29592 0.29661 0.30015 0.30156 Eigenvalues --- 0.31289 0.31336 0.31381 0.31384 0.31464 Eigenvalues --- 0.31553 0.31850 0.31858 0.31942 0.32138 Eigenvalues --- 0.32751 0.33613 0.34043 0.34044 0.34139 Eigenvalues --- 0.34158 0.34163 0.34187 0.34407 0.34408 Eigenvalues --- 0.34411 0.34414 0.34419 0.34430 0.34456 Eigenvalues --- 0.34460 0.34488 0.34493 0.34508 0.34530 Eigenvalues --- 0.34571 0.34737 0.34749 0.35003 0.35491 Eigenvalues --- 0.35596 0.35605 0.35617 0.35818 0.36143 Eigenvalues --- 0.37000 0.37054 0.37202 0.37374 0.39666 Eigenvalues --- 0.39838 0.40322 0.40334 0.40509 0.46270 Eigenvalues --- 0.46427 0.46617 0.47455 0.47856 0.49326 Eigenvalues --- 0.49528 0.50258 0.50634 0.54598 0.64641 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.50277646D-04. Quartic linear search produced a step of 1.23405. Iteration 1 RMS(Cart)= 0.12193898 RMS(Int)= 0.02660213 Iteration 2 RMS(Cart)= 0.07417666 RMS(Int)= 0.00493829 Iteration 3 RMS(Cart)= 0.00754145 RMS(Int)= 0.00003805 Iteration 4 RMS(Cart)= 0.00005049 RMS(Int)= 0.00002088 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61397 -0.00037 0.00102 -0.00074 0.00027 2.61424 R2 3.31892 0.00000 -0.00359 -0.00104 -0.00463 3.31429 R3 2.74730 0.00010 0.00104 0.00117 0.00220 2.74950 R4 2.69017 0.00037 -0.00268 0.00097 -0.00170 2.68846 R5 2.85255 -0.00010 0.00090 0.00001 0.00091 2.85346 R6 2.59601 -0.00042 -0.00074 -0.00130 -0.00203 2.59398 R7 2.04705 -0.00002 0.00072 0.00007 0.00078 2.04783 R8 3.30460 0.00000 0.00533 0.00042 0.00575 3.31035 R9 2.75240 0.00014 0.00341 0.00294 0.00635 2.75875 R10 2.90843 0.00000 0.00001 -0.00015 -0.00014 2.90829 R11 2.06977 0.00002 0.00003 0.00013 0.00016 2.06993 R12 2.06401 -0.00001 -0.00009 -0.00014 -0.00024 2.06378 R13 2.06642 0.00000 0.00001 0.00000 0.00001 2.06643 R14 2.06585 0.00000 -0.00003 0.00002 -0.00001 2.06585 R15 2.06460 0.00002 0.00002 0.00010 0.00012 2.06472 R16 2.59836 -0.00001 -0.00105 -0.00082 -0.00187 2.59649 R17 3.30692 0.00003 -0.00058 -0.00032 -0.00090 3.30603 R18 2.69120 0.00001 0.00078 0.00059 0.00137 2.69257 R19 2.04661 0.00003 -0.00011 0.00003 -0.00008 2.04653 R20 3.31929 -0.00001 -0.00040 -0.00025 -0.00065 3.31864 R21 2.60920 -0.00011 0.00028 -0.00018 0.00010 2.60930 R22 2.85339 -0.00001 0.00012 -0.00001 0.00011 2.85350 R23 2.75384 -0.00003 0.00040 0.00033 0.00073 2.75457 R24 2.59462 0.00000 -0.00022 -0.00010 -0.00031 2.59430 R25 3.30814 -0.00005 -0.00019 -0.00026 -0.00045 3.30769 R26 2.69452 -0.00001 0.00025 0.00013 0.00038 2.69491 R27 2.04710 -0.00002 0.00005 -0.00003 0.00002 2.04712 R28 3.31679 0.00000 0.00000 -0.00002 -0.00001 3.31677 R29 2.60681 0.00011 0.00014 0.00009 0.00023 2.60704 R30 2.85309 -0.00001 -0.00005 -0.00003 -0.00008 2.85301 R31 2.75770 0.00002 0.00002 -0.00007 -0.00005 2.75764 R32 2.59201 -0.00002 -0.00001 -0.00005 -0.00007 2.59194 R33 3.31484 0.00006 0.00015 0.00025 0.00041 3.31524 R34 2.70297 0.00000 0.00006 -0.00003 0.00003 2.70300 R35 2.04718 0.00001 -0.00003 0.00001 -0.00002 2.04716 R36 3.27670 0.00000 -0.00002 -0.00005 -0.00007 3.27663 R37 2.58429 0.00002 -0.00020 0.00001 -0.00020 2.58409 R38 2.85463 0.00005 -0.00025 0.00008 -0.00017 2.85446 R39 2.03855 0.00001 -0.00009 -0.00001 -0.00011 2.03844 R40 2.90799 -0.00003 -0.00004 -0.00014 -0.00018 2.90781 R41 2.06063 0.00004 -0.00015 0.00010 -0.00005 2.06057 R42 2.07088 0.00000 -0.00006 -0.00006 -0.00012 2.07076 R43 2.06636 -0.00001 0.00007 0.00001 0.00007 2.06644 R44 2.06504 0.00001 -0.00004 0.00000 -0.00004 2.06500 R45 2.06565 -0.00001 0.00008 0.00001 0.00010 2.06574 R46 2.90814 0.00001 0.00009 0.00009 0.00018 2.90832 R47 2.06113 -0.00004 -0.00010 -0.00008 -0.00017 2.06096 R48 2.07057 0.00001 -0.00001 0.00007 0.00006 2.07063 R49 2.06642 0.00000 0.00002 0.00000 0.00002 2.06644 R50 2.06512 0.00001 -0.00006 -0.00004 -0.00010 2.06501 R51 2.06566 0.00000 0.00000 -0.00003 -0.00003 2.06563 R52 2.89079 -0.00002 0.00010 -0.00004 0.00007 2.89085 R53 2.07255 0.00001 -0.00011 -0.00004 -0.00015 2.07240 R54 2.07246 0.00000 0.00010 0.00005 0.00015 2.07261 R55 2.06443 0.00000 -0.00002 0.00000 -0.00002 2.06441 R56 2.06650 -0.00001 0.00003 0.00001 0.00004 2.06654 R57 2.06647 -0.00001 0.00015 0.00003 0.00018 2.06665 R58 2.61350 -0.00062 -0.00181 -0.00216 -0.00395 2.60955 R59 3.31610 0.00024 0.00845 0.00094 0.00941 3.32550 R60 2.70041 0.00079 -0.00074 0.00164 0.00090 2.70132 R61 2.85548 0.00024 -0.00560 -0.00281 -0.00841 2.84706 R62 3.26512 -0.00022 0.00722 0.00199 0.00920 3.27432 R63 2.57669 -0.00033 -0.00279 -0.00142 -0.00423 2.57246 R64 2.04492 -0.00015 0.00279 0.00072 0.00351 2.04843 R65 2.03959 -0.00011 0.00126 -0.00002 0.00125 2.04084 R66 2.90266 -0.00001 0.00566 0.00310 0.00876 2.91142 R67 2.07615 -0.00069 0.00609 -0.00058 0.00551 2.08165 R68 2.06441 -0.00038 0.00094 -0.00130 -0.00036 2.06406 R69 2.06671 -0.00037 0.00379 -0.00005 0.00374 2.07045 R70 2.06585 -0.00025 0.00255 -0.00009 0.00246 2.06831 R71 2.06649 -0.00032 0.00275 -0.00047 0.00228 2.06877 A1 1.93338 0.00005 0.00124 0.00064 0.00186 1.93524 A2 2.29231 -0.00030 -0.00032 -0.00150 -0.00183 2.29048 A3 2.05732 0.00025 -0.00080 0.00074 -0.00006 2.05726 A4 1.95692 -0.00014 0.00034 -0.00047 -0.00013 1.95679 A5 2.20199 -0.00012 -0.00207 -0.00117 -0.00325 2.19875 A6 2.12395 0.00026 0.00182 0.00160 0.00341 2.12736 A7 2.00821 0.00016 0.00008 0.00017 0.00024 2.00844 A8 2.14341 -0.00001 0.00155 0.00051 0.00203 2.14544 A9 2.13097 -0.00015 -0.00128 -0.00070 -0.00201 2.12897 A10 1.91547 -0.00011 -0.00050 0.00006 -0.00045 1.91501 A11 2.23369 -0.00003 0.00512 0.00348 0.00856 2.24226 A12 2.13131 0.00014 -0.00555 -0.00259 -0.00817 2.12314 A13 1.61014 0.00004 -0.00123 -0.00006 -0.00129 1.60885 A14 1.97965 0.00010 -0.00092 0.00007 -0.00086 1.97880 A15 1.88954 -0.00004 0.00134 0.00051 0.00185 1.89139 A16 1.92080 -0.00007 -0.00071 -0.00078 -0.00150 1.91930 A17 1.90114 -0.00002 0.00069 0.00008 0.00077 1.90191 A18 1.91209 0.00001 -0.00067 -0.00011 -0.00079 1.91131 A19 1.85631 0.00002 0.00041 0.00027 0.00068 1.85699 A20 1.93098 0.00001 0.00046 0.00014 0.00060 1.93158 A21 1.94008 0.00000 0.00071 0.00031 0.00101 1.94109 A22 1.94034 0.00004 -0.00102 -0.00017 -0.00119 1.93915 A23 1.88561 -0.00001 -0.00019 -0.00024 -0.00043 1.88519 A24 1.88523 -0.00002 0.00001 -0.00009 -0.00008 1.88515 A25 1.87938 -0.00001 0.00002 0.00003 0.00005 1.87944 A26 2.22712 0.00009 0.00124 0.00068 0.00192 2.22903 A27 2.14166 -0.00009 -0.00250 -0.00130 -0.00381 2.13785 A28 1.91299 0.00000 0.00097 0.00065 0.00162 1.91460 A29 2.00960 -0.00003 -0.00050 -0.00045 -0.00095 2.00865 A30 2.13039 0.00001 -0.00069 -0.00044 -0.00113 2.12926 A31 2.14309 0.00001 0.00120 0.00088 0.00208 2.14517 A32 1.61046 -0.00002 -0.00045 -0.00030 -0.00076 1.60971 A33 1.95661 0.00002 -0.00042 -0.00009 -0.00052 1.95609 A34 2.12753 0.00002 0.00012 0.00039 0.00050 2.12803 A35 2.19779 -0.00004 0.00021 -0.00028 -0.00007 2.19772 A36 1.93509 0.00002 0.00038 0.00019 0.00056 1.93565 A37 2.05698 0.00010 -0.00039 0.00037 -0.00002 2.05695 A38 2.29111 -0.00012 0.00003 -0.00056 -0.00054 2.29058 A39 2.22840 0.00006 -0.00078 -0.00021 -0.00098 2.22742 A40 2.13743 -0.00006 0.00042 0.00001 0.00044 2.13787 A41 1.91510 0.00000 0.00032 0.00012 0.00044 1.91555 A42 2.00782 0.00002 -0.00007 -0.00005 -0.00012 2.00770 A43 2.12946 0.00000 -0.00025 -0.00010 -0.00035 2.12911 A44 2.14581 -0.00002 0.00032 0.00011 0.00043 2.14625 A45 1.60869 0.00004 -0.00020 -0.00003 -0.00024 1.60845 A46 1.95593 -0.00001 -0.00027 -0.00012 -0.00040 1.95553 A47 2.13094 -0.00009 0.00025 0.00006 0.00031 2.13124 A48 2.19497 0.00010 -0.00012 0.00022 0.00010 2.19507 A49 1.93721 -0.00004 0.00025 0.00003 0.00028 1.93748 A50 2.06323 -0.00013 0.00033 -0.00004 0.00029 2.06353 A51 2.28267 0.00017 -0.00060 0.00004 -0.00056 2.28212 A52 2.23473 -0.00014 0.00095 0.00002 0.00097 2.23569 A53 2.12911 0.00015 -0.00058 0.00003 -0.00055 2.12855 A54 1.91731 -0.00001 -0.00027 -0.00004 -0.00031 1.91700 A55 2.00013 0.00001 0.00015 0.00005 0.00020 2.00033 A56 2.13146 -0.00001 0.00006 0.00010 0.00016 2.13162 A57 2.15136 -0.00001 -0.00024 -0.00015 -0.00039 2.15097 A58 1.59906 -0.00001 0.00015 -0.00007 0.00008 1.59914 A59 1.94481 0.00000 0.00004 -0.00003 0.00001 1.94482 A60 2.14096 0.00003 -0.00068 -0.00015 -0.00082 2.14013 A61 2.19735 -0.00002 0.00065 0.00017 0.00082 2.19817 A62 1.96323 0.00000 -0.00008 0.00007 -0.00001 1.96322 A63 2.07995 0.00000 0.00023 0.00005 0.00028 2.08023 A64 2.23997 0.00000 -0.00016 -0.00011 -0.00027 2.23970 A65 1.96766 -0.00005 -0.00071 -0.00042 -0.00114 1.96652 A66 1.92265 0.00003 -0.00021 -0.00007 -0.00028 1.92237 A67 1.90073 0.00001 0.00038 0.00018 0.00056 1.90129 A68 1.90435 -0.00001 0.00047 0.00009 0.00056 1.90491 A69 1.90802 0.00002 -0.00008 0.00018 0.00010 1.90812 A70 1.85713 -0.00001 0.00021 0.00007 0.00028 1.85741 A71 1.93152 -0.00004 0.00051 0.00005 0.00057 1.93209 A72 1.93284 0.00000 0.00001 -0.00007 -0.00006 1.93278 A73 1.94560 -0.00001 -0.00009 -0.00008 -0.00017 1.94543 A74 1.88730 0.00002 -0.00012 0.00003 -0.00009 1.88721 A75 1.88408 0.00002 -0.00022 -0.00002 -0.00023 1.88384 A76 1.88036 0.00001 -0.00012 0.00009 -0.00003 1.88033 A77 1.96717 0.00006 -0.00014 0.00037 0.00023 1.96740 A78 1.92096 -0.00002 -0.00004 -0.00038 -0.00042 1.92053 A79 1.90166 -0.00004 0.00076 0.00014 0.00090 1.90257 A80 1.90471 0.00000 -0.00082 -0.00007 -0.00090 1.90381 A81 1.90771 -0.00001 0.00007 -0.00001 0.00006 1.90777 A82 1.85842 0.00000 0.00021 -0.00008 0.00013 1.85856 A83 1.93155 -0.00001 0.00001 -0.00020 -0.00019 1.93136 A84 1.93254 0.00003 -0.00065 -0.00006 -0.00071 1.93183 A85 1.94525 0.00000 0.00078 0.00034 0.00112 1.94637 A86 1.88772 -0.00001 0.00023 0.00004 0.00028 1.88799 A87 1.88377 0.00001 -0.00046 -0.00016 -0.00061 1.88316 A88 1.88090 -0.00001 0.00007 0.00004 0.00011 1.88102 A89 2.01298 -0.00001 0.00040 0.00006 0.00046 2.01344 A90 1.89337 0.00001 -0.00034 -0.00014 -0.00048 1.89289 A91 1.89227 0.00002 -0.00008 0.00014 0.00006 1.89234 A92 1.90783 0.00000 -0.00004 0.00001 -0.00003 1.90780 A93 1.90795 -0.00001 -0.00008 -0.00004 -0.00013 1.90782 A94 1.84171 -0.00001 0.00011 -0.00004 0.00008 1.84179 A95 1.92933 0.00001 -0.00004 0.00007 0.00004 1.92936 A96 1.94427 -0.00002 0.00003 -0.00012 -0.00008 1.94419 A97 1.94403 0.00001 0.00014 0.00010 0.00024 1.94427 A98 1.87921 0.00000 0.00024 0.00017 0.00041 1.87962 A99 1.87982 -0.00001 -0.00037 -0.00027 -0.00064 1.87918 A100 1.88454 0.00000 -0.00002 0.00004 0.00003 1.88456 A101 2.28013 0.00063 -0.00154 -0.00087 -0.00251 2.27761 A102 2.06421 -0.00049 0.00196 0.00127 0.00312 2.06733 A103 1.93883 -0.00013 -0.00043 -0.00044 -0.00091 1.93792 A104 1.95116 0.00009 0.00200 0.00108 0.00309 1.95426 A105 2.17542 0.00086 0.00568 0.00567 0.01130 2.18672 A106 2.15645 -0.00095 -0.00768 -0.00695 -0.01467 2.14178 A107 1.59893 0.00016 -0.00326 -0.00006 -0.00330 1.59563 A108 1.98944 -0.00011 0.00062 -0.00037 0.00024 1.98968 A109 2.15595 -0.00016 -0.00069 -0.00066 -0.00135 2.15460 A110 2.13767 0.00027 0.00009 0.00111 0.00119 2.13886 A111 1.94634 0.00000 0.00111 -0.00021 0.00089 1.94723 A112 2.09744 -0.00006 -0.00579 -0.00079 -0.00658 2.09087 A113 2.23940 0.00007 0.00468 0.00100 0.00568 2.24508 A114 1.99440 -0.00018 -0.01238 -0.00764 -0.02002 1.97438 A115 1.90883 -0.00009 0.00337 -0.00024 0.00304 1.91187 A116 1.90471 0.00002 0.01115 0.00429 0.01536 1.92007 A117 1.90110 0.00016 0.00074 0.00241 0.00313 1.90423 A118 1.90319 0.00003 -0.00201 -0.00094 -0.00285 1.90034 A119 1.84576 0.00008 0.00005 0.00291 0.00289 1.84865 A120 1.92449 0.00008 0.00252 0.00167 0.00419 1.92868 A121 1.95460 0.00002 -0.00255 -0.00039 -0.00298 1.95162 A122 1.93885 -0.00002 -0.00658 -0.00339 -0.01001 1.92884 A123 1.87432 -0.00001 0.00408 0.00214 0.00622 1.88054 A124 1.88597 -0.00005 0.00342 0.00110 0.00454 1.89051 A125 1.88294 -0.00003 -0.00035 -0.00095 -0.00138 1.88156 D1 -0.01876 -0.00002 -0.00190 0.00660 0.00471 -0.01405 D2 -3.13310 0.00006 -0.00518 0.00820 0.00303 -3.13008 D3 3.10116 -0.00008 0.00411 -0.00049 0.00363 3.10480 D4 -0.01318 -0.00001 0.00084 0.00111 0.00195 -0.01123 D5 0.02905 0.00003 0.00216 -0.00819 -0.00603 0.02302 D6 -3.09413 0.00009 -0.00295 -0.00214 -0.00509 -3.09922 D7 -2.50699 0.00016 0.01692 0.02843 0.04536 -2.46163 D8 0.69805 0.00007 0.02364 0.02751 0.05115 0.74919 D9 0.61168 0.00009 0.02331 0.02092 0.04424 0.65592 D10 -2.46647 0.00000 0.03002 0.02001 0.05003 -2.41644 D11 -0.00572 -0.00001 0.00044 -0.00086 -0.00041 -0.00613 D12 -3.11094 0.00010 -0.00920 -0.00006 -0.00929 -3.12023 D13 3.11002 -0.00009 0.00347 -0.00241 0.00107 3.11109 D14 0.00480 0.00002 -0.00617 -0.00162 -0.00780 -0.00300 D15 -1.76570 -0.00011 -0.00909 -0.01725 -0.02634 -1.79204 D16 2.40540 -0.00012 -0.01032 -0.01775 -0.02807 2.37734 D17 0.38325 -0.00008 -0.01117 -0.01794 -0.02911 0.35414 D18 1.40556 -0.00002 -0.01263 -0.01548 -0.02811 1.37744 D19 -0.70652 -0.00003 -0.01385 -0.01598 -0.02984 -0.73636 D20 -2.72868 0.00001 -0.01471 -0.01617 -0.03088 -2.75956 D21 0.02733 0.00003 0.00117 -0.00531 -0.00415 0.02318 D22 3.09020 0.00014 -0.01379 0.00835 -0.00547 3.08473 D23 3.13283 -0.00008 0.01081 -0.00608 0.00473 3.13756 D24 -0.08748 0.00004 -0.00415 0.00759 0.00341 -0.08408 D25 -0.03171 -0.00003 -0.00187 0.00760 0.00572 -0.02598 D26 -3.10005 -0.00013 0.01157 -0.00543 0.00607 -3.09397 D27 2.37983 -0.00006 -0.07219 -0.02515 -0.09735 2.28248 D28 -0.76893 -0.00004 -0.08824 -0.03217 -0.12041 -0.88934 D29 -0.84926 0.00006 -0.08858 -0.00981 -0.09838 -0.94764 D30 2.28516 0.00007 -0.10462 -0.01682 -0.12144 2.16372 D31 -3.11036 -0.00001 0.00246 -0.00267 -0.00021 -3.11058 D32 -1.01533 -0.00002 0.00299 -0.00267 0.00032 -1.01500 D33 1.07810 -0.00001 0.00281 -0.00254 0.00027 1.07837 D34 -1.00483 -0.00001 0.00405 -0.00192 0.00213 -1.00270 D35 1.09021 -0.00002 0.00458 -0.00192 0.00266 1.09287 D36 -3.09955 -0.00001 0.00440 -0.00179 0.00261 -3.09694 D37 1.01909 0.00000 0.00455 -0.00162 0.00293 1.02202 D38 3.11413 -0.00001 0.00509 -0.00162 0.00347 3.11760 D39 -1.07563 0.00000 0.00491 -0.00149 0.00342 -1.07222 D40 -3.08869 -0.00001 0.00319 -0.00081 0.00240 -3.08629 D41 0.06820 0.00001 0.00259 -0.00005 0.00256 0.07075 D42 -0.00376 0.00007 -0.00290 -0.00005 -0.00296 -0.00671 D43 -3.13006 0.00009 -0.00350 0.00070 -0.00280 -3.13286 D44 3.09380 -0.00001 -0.00179 0.00095 -0.00082 3.09298 D45 0.00555 -0.00009 0.00383 0.00017 0.00400 0.00955 D46 -0.00085 0.00001 -0.00003 -0.00014 -0.00016 -0.00101 D47 3.08987 0.00001 -0.00204 0.00017 -0.00187 3.08800 D48 3.12533 -0.00001 0.00056 -0.00091 -0.00035 3.12498 D49 -0.06714 -0.00001 -0.00145 -0.00061 -0.00206 -0.06920 D50 -0.00613 0.00010 -0.00391 -0.00025 -0.00416 -0.01029 D51 3.13194 0.00002 0.00082 -0.00031 0.00052 3.13246 D52 0.00505 -0.00008 0.00295 0.00026 0.00322 0.00827 D53 -3.13240 0.00001 -0.00262 0.00033 -0.00229 -3.13469 D54 -3.08320 -0.00008 0.00507 -0.00008 0.00498 -3.07822 D55 0.06253 0.00000 -0.00050 -0.00002 -0.00052 0.06201 D56 -1.21480 -0.00002 0.00012 -0.00336 -0.00324 -1.21804 D57 2.93660 0.00000 0.00017 -0.00313 -0.00297 2.93364 D58 0.90603 -0.00002 -0.00018 -0.00329 -0.00347 0.90256 D59 1.86858 -0.00002 -0.00220 -0.00300 -0.00520 1.86338 D60 -0.26320 0.00000 -0.00215 -0.00277 -0.00493 -0.26813 D61 -2.29378 -0.00001 -0.00250 -0.00293 -0.00543 -2.29921 D62 0.78311 0.00006 -0.00325 0.00373 0.00049 0.78360 D63 -2.27880 0.00008 -0.00272 0.00499 0.00226 -2.27653 D64 -2.36286 -0.00003 0.00264 0.00367 0.00631 -2.35655 D65 0.85842 -0.00001 0.00317 0.00492 0.00808 0.86650 D66 -3.07655 -0.00004 0.00156 -0.00254 -0.00098 -3.07753 D67 0.07941 -0.00001 0.00142 -0.00021 0.00120 0.08061 D68 -0.00637 -0.00006 0.00110 -0.00366 -0.00256 -0.00893 D69 -3.13359 -0.00004 0.00096 -0.00134 -0.00038 -3.13397 D70 3.08150 0.00007 -0.00304 0.00426 0.00122 3.08272 D71 0.00689 0.00008 -0.00255 0.00533 0.00277 0.00966 D72 0.00203 0.00000 0.00152 -0.00071 0.00081 0.00283 D73 3.09082 0.00003 -0.00147 0.00238 0.00091 3.09173 D74 3.12910 -0.00002 0.00166 -0.00306 -0.00141 3.12769 D75 -0.06529 0.00000 -0.00133 0.00003 -0.00131 -0.06660 D76 -0.00589 -0.00008 0.00345 -0.00582 -0.00238 -0.00827 D77 3.12387 -0.00003 0.00231 -0.00333 -0.00102 3.12285 D78 0.00335 0.00006 -0.00340 0.00476 0.00135 0.00470 D79 -3.12447 0.00000 -0.00209 0.00186 -0.00024 -3.12471 D80 -3.08312 0.00004 -0.00030 0.00154 0.00124 -3.08188 D81 0.07225 -0.00002 0.00101 -0.00136 -0.00035 0.07190 D82 -1.24398 0.00001 0.00992 0.00636 0.01628 -1.22771 D83 2.90852 -0.00002 0.01111 0.00647 0.01758 2.92610 D84 0.87680 0.00002 0.01045 0.00669 0.01714 0.89394 D85 1.83730 0.00004 0.00651 0.00987 0.01638 1.85368 D86 -0.29338 0.00001 0.00770 0.00998 0.01768 -0.27570 D87 -2.32510 0.00005 0.00703 0.01021 0.01724 -2.30786 D88 0.86323 -0.00002 -0.00088 -0.00041 -0.00129 0.86193 D89 -2.20244 0.00001 -0.00266 -0.00062 -0.00328 -2.20572 D90 -2.29296 0.00004 -0.00227 0.00266 0.00039 -2.29257 D91 0.92456 0.00008 -0.00405 0.00245 -0.00159 0.92296 D92 -3.09111 0.00002 -0.00209 -0.00041 -0.00251 -3.09361 D93 0.07304 0.00001 -0.00061 -0.00049 -0.00111 0.07193 D94 -0.01797 0.00000 -0.00051 -0.00022 -0.00073 -0.01870 D95 -3.13700 -0.00001 0.00097 -0.00031 0.00067 -3.13634 D96 3.09741 -0.00003 0.00152 0.00112 0.00264 3.10006 D97 0.01937 0.00001 -0.00002 0.00095 0.00093 0.02030 D98 0.00587 -0.00001 0.00094 -0.00089 0.00005 0.00592 D99 -3.12378 -0.00001 0.00014 -0.00071 -0.00056 -3.12435 D100 3.12461 0.00000 -0.00055 -0.00080 -0.00136 3.12326 D101 -0.00504 0.00000 -0.00135 -0.00062 -0.00197 -0.00700 D102 -0.01665 -0.00001 0.00056 -0.00149 -0.00093 -0.01759 D103 3.11714 0.00000 -0.00065 -0.00090 -0.00155 3.11558 D104 0.00944 0.00002 -0.00093 0.00161 0.00068 0.01012 D105 -3.12347 0.00001 0.00042 0.00094 0.00136 -3.12210 D106 3.13862 0.00002 -0.00011 0.00141 0.00130 3.13992 D107 0.00572 0.00001 0.00124 0.00075 0.00199 0.00770 D108 -3.13916 -0.00001 -0.00857 -0.00831 -0.01688 3.12715 D109 0.99800 -0.00001 -0.00854 -0.00826 -0.01680 0.98121 D110 -0.99384 -0.00002 -0.00846 -0.00821 -0.01667 -1.01051 D111 0.01616 -0.00001 -0.00948 -0.00809 -0.01757 -0.00142 D112 -2.12986 -0.00001 -0.00945 -0.00804 -0.01749 -2.14736 D113 2.16148 -0.00001 -0.00937 -0.00800 -0.01737 2.14411 D114 3.12600 0.00000 0.00171 0.00136 0.00307 3.12907 D115 -1.06443 0.00000 0.00191 0.00138 0.00329 -1.06114 D116 1.02888 0.00000 0.00170 0.00140 0.00310 1.03198 D117 -1.01513 0.00000 0.00129 0.00105 0.00234 -1.01279 D118 1.07763 0.00000 0.00149 0.00107 0.00256 1.08019 D119 -3.11225 0.00001 0.00128 0.00109 0.00237 -3.10988 D120 1.00930 0.00000 0.00176 0.00129 0.00304 1.01235 D121 3.10206 0.00000 0.00195 0.00131 0.00326 3.10533 D122 -1.08781 0.00000 0.00174 0.00133 0.00307 -1.08474 D123 3.12544 0.00000 0.00200 0.00401 0.00601 3.13145 D124 -1.06464 -0.00001 0.00188 0.00389 0.00577 -1.05887 D125 1.02892 0.00000 0.00205 0.00412 0.00618 1.03509 D126 -1.01793 0.00001 0.00126 0.00373 0.00498 -1.01294 D127 1.07518 0.00001 0.00114 0.00361 0.00474 1.07992 D128 -3.11445 0.00002 0.00131 0.00384 0.00515 -3.10930 D129 1.00809 0.00001 0.00108 0.00359 0.00467 1.01276 D130 3.10119 0.00001 0.00096 0.00347 0.00443 3.10562 D131 -1.08843 0.00001 0.00113 0.00370 0.00483 -1.08360 D132 3.13860 0.00001 0.00081 0.00101 0.00182 3.14041 D133 -1.05596 0.00000 0.00110 0.00120 0.00230 -1.05366 D134 1.04936 0.00000 0.00120 0.00124 0.00244 1.05180 D135 -1.00627 0.00001 0.00062 0.00087 0.00150 -1.00477 D136 1.08236 0.00000 0.00092 0.00106 0.00198 1.08434 D137 -3.09551 0.00000 0.00102 0.00110 0.00212 -3.09339 D138 1.00162 0.00000 0.00069 0.00081 0.00150 1.00313 D139 3.09026 0.00000 0.00099 0.00100 0.00199 3.09225 D140 -1.08762 0.00000 0.00109 0.00104 0.00213 -1.08549 D141 3.13766 0.00011 -0.02184 -0.00117 -0.02294 3.11472 D142 -0.02212 0.00000 -0.02200 -0.01358 -0.03564 -0.05776 D143 0.00283 0.00010 -0.00669 0.00545 -0.00123 0.00160 D144 3.12624 -0.00001 -0.00685 -0.00697 -0.01393 3.11231 D145 3.13961 -0.00010 0.01839 0.00194 0.02035 -3.12323 D146 -0.00781 -0.00008 0.00535 -0.00377 0.00155 -0.00626 D147 0.00559 -0.00007 0.00499 -0.00484 0.00016 0.00575 D148 3.13051 0.00001 0.00620 0.00089 0.00711 3.13762 D149 -3.11805 0.00001 0.00499 0.00726 0.01217 -3.10588 D150 0.00688 0.00010 0.00619 0.01300 0.01912 0.02600 D151 -2.40408 0.00023 0.20273 0.20156 0.40434 -1.99974 D152 1.74306 0.00021 0.20793 0.20397 0.41193 2.15499 D153 -0.26843 0.00016 0.19996 0.19825 0.39811 0.12967 D154 0.71725 0.00012 0.20267 0.18782 0.39056 1.10780 D155 -1.41880 0.00010 0.20787 0.19023 0.39815 -1.02065 D156 2.85289 0.00004 0.19990 0.18452 0.38432 -3.04597 D157 0.01097 0.00004 -0.00251 0.00103 -0.00145 0.00952 D158 -3.12946 0.00001 -0.00066 0.00158 0.00090 -3.12856 D159 -0.01151 0.00001 -0.00089 0.00193 0.00102 -0.01049 D160 3.12881 0.00005 -0.00293 0.00132 -0.00161 3.12720 D161 -3.13663 -0.00007 -0.00208 -0.00372 -0.00583 3.14072 D162 0.00369 -0.00003 -0.00411 -0.00433 -0.00846 -0.00477 D163 3.06460 0.00006 -0.00827 0.00427 -0.00399 3.06061 D164 -1.13259 0.00011 -0.00309 0.00784 0.00474 -1.12785 D165 0.97421 0.00008 -0.00996 0.00399 -0.00593 0.96828 D166 -1.07833 -0.00005 -0.01199 0.00046 -0.01151 -1.08985 D167 1.00767 0.00000 -0.00681 0.00403 -0.00279 1.00488 D168 3.11446 -0.00004 -0.01368 0.00018 -0.01345 3.10101 D169 0.92812 0.00014 -0.01261 0.00472 -0.00794 0.92019 D170 3.01412 0.00020 -0.00744 0.00828 0.00079 3.01491 D171 -1.16227 0.00016 -0.01430 0.00443 -0.00988 -1.17214 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 1.328627 0.001800 NO RMS Displacement 0.175544 0.001200 NO Predicted change in Energy=-2.884921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001081 0.219952 0.378041 2 6 0 3.515271 1.196373 1.212308 3 6 0 4.934834 1.263727 1.146702 4 6 0 5.521147 0.362879 0.292916 5 16 0 4.284481 -0.592121 -0.499111 6 1 0 5.519940 1.953982 1.742968 7 6 0 2.715897 2.089576 2.130594 8 6 0 2.530671 3.516752 1.585263 9 1 0 3.230721 2.141292 3.096044 10 1 0 1.738144 1.644062 2.326059 11 1 0 1.974377 4.132827 2.297124 12 1 0 3.494750 3.998599 1.402345 13 1 0 1.979229 3.509029 0.642062 14 6 0 1.634752 -0.226096 0.151912 15 6 0 1.191720 -1.512091 -0.042563 16 16 0 0.296470 0.889243 -0.008336 17 6 0 -0.202130 -1.636852 -0.310526 18 1 0 1.857431 -2.364008 0.019959 19 6 0 -0.840471 -0.412515 -0.319540 20 6 0 -2.237609 -0.058857 -0.537935 21 6 0 -2.733259 0.952271 -1.323211 22 16 0 -3.550750 -0.848942 0.307744 23 6 0 -4.149760 1.111342 -1.279256 24 1 0 -2.089706 1.568108 -1.939733 25 6 0 -4.747342 0.198577 -0.434859 26 6 0 -6.152340 -0.014597 -0.103134 27 6 0 -6.717910 -0.146338 1.139464 28 16 0 -7.373601 -0.247846 -1.340820 29 6 0 -8.124001 -0.408554 1.129191 30 1 0 -6.141136 -0.035516 2.049744 31 6 0 -8.609603 -0.479954 -0.147127 32 1 0 -9.625738 -0.647953 -0.467804 33 6 0 -0.840440 -2.970944 -0.615294 34 6 0 -0.421890 -3.529271 -1.986727 35 1 0 -1.926837 -2.883993 -0.581052 36 1 0 -0.562023 -3.685458 0.167475 37 1 0 -0.891649 -4.499834 -2.168657 38 1 0 -0.722030 -2.850557 -2.788827 39 1 0 0.661243 -3.662202 -2.050868 40 6 0 -4.857283 2.213282 -2.030578 41 6 0 -4.593223 3.605991 -1.431238 42 1 0 -5.931949 2.027795 -2.041543 43 1 0 -4.528820 2.200481 -3.075842 44 1 0 -5.112116 4.378069 -2.006059 45 1 0 -4.946361 3.654975 -0.398274 46 1 0 -3.527009 3.846867 -1.431154 47 6 0 -8.932631 -0.563835 2.395549 48 6 0 -10.426689 -0.821462 2.191515 49 1 0 -8.800103 0.338295 3.004877 50 1 0 -8.500632 -1.382012 2.984517 51 1 0 -10.933359 -0.921930 3.154121 52 1 0 -10.902820 0.000352 1.649473 53 1 0 -10.599424 -1.742527 1.627761 54 6 0 6.933824 0.219981 -0.046396 55 6 0 7.741512 -0.899833 -0.070463 56 16 0 7.822093 1.650563 -0.557517 57 6 0 9.069976 -0.591948 -0.499173 58 6 0 9.268374 0.724008 -0.785537 59 1 0 9.857536 -1.332096 -0.582528 60 1 0 10.173272 1.213650 -1.113774 61 6 0 7.318987 -2.286719 0.339249 62 6 0 8.062002 -2.801822 1.586735 63 1 0 7.488591 -2.985250 -0.495455 64 1 0 6.244445 -2.307869 0.533991 65 1 0 7.665457 -3.775603 1.894827 66 1 0 9.133981 -2.921692 1.401179 67 1 0 7.942725 -2.102363 2.420398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2440883 0.0270170 0.0260615 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4253.2692503661 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81400264 A.U. after 14 cycles Convg = 0.6737D-08 -V/T = 2.0026 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183953 -0.000756476 0.000760471 2 6 -0.002302924 0.000139452 -0.001124073 3 6 0.002342573 0.000751215 0.000287134 4 6 -0.000173221 0.000184983 -0.000513106 5 16 0.001085159 0.000405024 0.001143613 6 1 -0.000031497 -0.000104030 -0.000239314 7 6 0.000169890 0.000224407 -0.000266866 8 6 -0.000035021 -0.000091665 0.000036312 9 1 0.000114133 -0.000043193 -0.000041234 10 1 0.000067891 -0.000052780 -0.000038024 11 1 -0.000003807 -0.000016752 -0.000016686 12 1 0.000012128 -0.000010873 0.000016304 13 1 -0.000017876 0.000082158 0.000041310 14 6 0.000028407 0.000382344 0.000443980 15 6 -0.000220780 -0.000093155 -0.000177576 16 16 -0.000198806 -0.000472413 0.000225331 17 6 -0.000018524 -0.000078410 0.000220199 18 1 -0.000047665 -0.000108909 -0.000098172 19 6 0.000112758 0.000354490 -0.000381694 20 6 0.000159870 -0.000080841 0.000127302 21 6 -0.000108357 0.000134215 -0.000198676 22 16 0.000052043 0.000012633 -0.000055784 23 6 0.000120199 -0.000124764 0.000198972 24 1 -0.000057288 -0.000015918 0.000018891 25 6 -0.000088547 0.000033629 -0.000091738 26 6 -0.000075170 0.000062667 -0.000086982 27 6 0.000044618 0.000066581 0.000126018 28 16 -0.000052478 0.000005195 -0.000018832 29 6 0.000158815 -0.000053384 0.000097701 30 1 0.000026250 -0.000017809 0.000000811 31 6 -0.000019959 -0.000019577 -0.000056737 32 1 -0.000028902 0.000016052 -0.000061165 33 6 0.000026373 -0.000027039 0.000118491 34 6 0.000077625 0.000056433 -0.000066176 35 1 -0.000074143 0.000000342 -0.000066887 36 1 -0.000008338 -0.000019740 0.000011735 37 1 -0.000036918 -0.000039311 0.000060175 38 1 -0.000030907 0.000013360 0.000003086 39 1 -0.000037998 0.000002239 0.000011586 40 6 -0.000035080 0.000013646 0.000153784 41 6 0.000038915 0.000034621 -0.000045527 42 1 0.000040882 0.000002251 -0.000089038 43 1 0.000034022 -0.000015149 -0.000050380 44 1 -0.000024986 -0.000026709 -0.000021329 45 1 -0.000035110 0.000018465 0.000082179 46 1 0.000029682 -0.000044487 -0.000036820 47 6 -0.000117801 -0.000033888 -0.000041682 48 6 0.000064172 0.000013908 -0.000091179 49 1 -0.000012385 -0.000033911 0.000025691 50 1 -0.000019603 0.000009116 0.000016489 51 1 -0.000012061 -0.000001466 0.000022895 52 1 0.000025184 -0.000015115 -0.000000017 53 1 -0.000002794 0.000014669 0.000060138 54 6 0.000349654 -0.000028002 0.000182137 55 6 -0.001815432 0.002345874 -0.000777229 56 16 0.000937024 -0.001917407 -0.001486720 57 6 0.002269836 -0.000559994 0.000266944 58 6 -0.001580578 0.001509135 0.001976228 59 1 -0.000948079 -0.000115244 -0.000143770 60 1 -0.000135360 -0.000349215 -0.000557741 61 6 0.000889812 -0.002379066 -0.003615400 62 6 -0.000303309 -0.000299520 0.000021485 63 1 -0.001024307 -0.000249699 0.002940087 64 1 0.000699524 0.000491885 0.000901808 65 1 0.000470370 0.000940295 0.001044189 66 1 -0.000960102 0.000311088 0.000213908 67 1 0.000432257 -0.000336460 -0.001300828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615400 RMS 0.000657486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003042091 RMS 0.000359458 Search for a local minimum. Step number 13 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 8.62D-01 RLast= 1.01D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00203 0.00251 0.00253 0.00256 Eigenvalues --- 0.00373 0.00572 0.00626 0.00638 0.00641 Eigenvalues --- 0.00727 0.00991 0.01265 0.01299 0.01321 Eigenvalues --- 0.01338 0.01357 0.01370 0.01387 0.01480 Eigenvalues --- 0.01508 0.01643 0.01675 0.01677 0.01683 Eigenvalues --- 0.01712 0.01736 0.01766 0.01780 0.01829 Eigenvalues --- 0.01962 0.02026 0.02065 0.02080 0.02083 Eigenvalues --- 0.02115 0.02148 0.02154 0.02179 0.02200 Eigenvalues --- 0.02214 0.02304 0.02363 0.03507 0.03786 Eigenvalues --- 0.03975 0.04025 0.04041 0.04199 0.05330 Eigenvalues --- 0.05356 0.05371 0.05374 0.05416 0.05417 Eigenvalues --- 0.05429 0.05451 0.05470 0.05487 0.05495 Eigenvalues --- 0.05562 0.05648 0.05740 0.05865 0.09366 Eigenvalues --- 0.09373 0.09491 0.09732 0.09851 0.12781 Eigenvalues --- 0.12847 0.12862 0.12929 0.13151 0.14316 Eigenvalues --- 0.15914 0.15982 0.15994 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16014 0.16023 0.16112 0.16170 Eigenvalues --- 0.16303 0.21468 0.21929 0.21944 0.21971 Eigenvalues --- 0.22041 0.22405 0.22759 0.23463 0.23534 Eigenvalues --- 0.23588 0.23781 0.23884 0.24171 0.24733 Eigenvalues --- 0.24926 0.24941 0.24949 0.24961 0.24974 Eigenvalues --- 0.24981 0.24987 0.24994 0.25039 0.25128 Eigenvalues --- 0.25270 0.25449 0.26065 0.27395 0.28615 Eigenvalues --- 0.28626 0.28650 0.29226 0.29454 0.29457 Eigenvalues --- 0.29508 0.29590 0.29661 0.30016 0.30169 Eigenvalues --- 0.31291 0.31336 0.31382 0.31385 0.31464 Eigenvalues --- 0.31586 0.31850 0.31858 0.31985 0.32172 Eigenvalues --- 0.32864 0.33716 0.34044 0.34044 0.34146 Eigenvalues --- 0.34160 0.34163 0.34388 0.34408 0.34408 Eigenvalues --- 0.34411 0.34416 0.34430 0.34442 0.34460 Eigenvalues --- 0.34470 0.34490 0.34495 0.34520 0.34532 Eigenvalues --- 0.34572 0.34739 0.34750 0.35018 0.35563 Eigenvalues --- 0.35596 0.35606 0.35623 0.35829 0.36144 Eigenvalues --- 0.37001 0.37069 0.37223 0.37380 0.39726 Eigenvalues --- 0.39838 0.40328 0.40334 0.40511 0.46271 Eigenvalues --- 0.46431 0.46621 0.47456 0.48252 0.49322 Eigenvalues --- 0.49530 0.50227 0.50635 0.54751 0.65556 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.08415020D-04. Quartic linear search produced a step of -0.08378. Iteration 1 RMS(Cart)= 0.04961964 RMS(Int)= 0.00084653 Iteration 2 RMS(Cart)= 0.00129644 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 -0.00112 -0.00002 -0.00125 -0.00128 2.61297 R2 3.31429 0.00088 0.00039 -0.00069 -0.00031 3.31398 R3 2.74950 0.00008 -0.00018 0.00073 0.00055 2.75005 R4 2.68846 0.00160 0.00014 0.00021 0.00036 2.68882 R5 2.85346 -0.00042 -0.00008 -0.00042 -0.00049 2.85297 R6 2.59398 -0.00076 0.00017 -0.00047 -0.00030 2.59368 R7 2.04783 -0.00023 -0.00007 0.00005 -0.00001 2.04782 R8 3.31035 -0.00107 -0.00048 0.00200 0.00152 3.31188 R9 2.75875 -0.00081 -0.00053 0.00003 -0.00050 2.75825 R10 2.90829 0.00002 0.00001 -0.00015 -0.00014 2.90815 R11 2.06993 0.00003 -0.00001 0.00019 0.00018 2.07011 R12 2.06378 -0.00002 0.00002 -0.00021 -0.00019 2.06358 R13 2.06643 -0.00001 0.00000 -0.00002 -0.00002 2.06641 R14 2.06585 0.00001 0.00000 0.00001 0.00001 2.06585 R15 2.06472 0.00004 -0.00001 0.00016 0.00015 2.06487 R16 2.59649 0.00030 0.00016 -0.00053 -0.00037 2.59611 R17 3.30603 0.00010 0.00008 -0.00001 0.00007 3.30609 R18 2.69257 -0.00016 -0.00011 0.00036 0.00025 2.69282 R19 2.04653 0.00006 0.00001 0.00005 0.00006 2.04659 R20 3.31864 0.00010 0.00005 -0.00008 -0.00003 3.31861 R21 2.60930 -0.00025 -0.00001 -0.00021 -0.00022 2.60908 R22 2.85350 -0.00005 -0.00001 0.00000 -0.00001 2.85350 R23 2.75457 -0.00010 -0.00006 0.00027 0.00021 2.75478 R24 2.59430 0.00006 0.00003 -0.00013 -0.00010 2.59420 R25 3.30769 -0.00004 0.00004 -0.00023 -0.00019 3.30751 R26 2.69491 -0.00008 -0.00003 0.00017 0.00013 2.69504 R27 2.04712 -0.00004 0.00000 -0.00005 -0.00005 2.04707 R28 3.31677 0.00000 0.00000 -0.00006 -0.00006 3.31671 R29 2.60704 0.00003 -0.00002 0.00004 0.00002 2.60705 R30 2.85301 -0.00004 0.00001 -0.00018 -0.00017 2.85284 R31 2.75764 0.00002 0.00000 0.00008 0.00009 2.75773 R32 2.59194 -0.00002 0.00001 -0.00010 -0.00010 2.59185 R33 3.31524 0.00003 -0.00003 0.00016 0.00012 3.31537 R34 2.70300 -0.00002 0.00000 -0.00004 -0.00004 2.70296 R35 2.04716 0.00002 0.00000 0.00002 0.00002 2.04718 R36 3.27663 0.00002 0.00001 0.00001 0.00001 3.27665 R37 2.58409 0.00010 0.00002 0.00004 0.00006 2.58415 R38 2.85446 0.00008 0.00001 0.00011 0.00012 2.85458 R39 2.03844 0.00006 0.00001 0.00003 0.00003 2.03848 R40 2.90781 -0.00001 0.00001 -0.00002 -0.00001 2.90780 R41 2.06057 0.00009 0.00000 0.00008 0.00008 2.06065 R42 2.07076 0.00002 0.00001 -0.00005 -0.00004 2.07072 R43 2.06644 -0.00003 -0.00001 -0.00002 -0.00003 2.06641 R44 2.06500 0.00002 0.00000 0.00000 0.00001 2.06500 R45 2.06574 -0.00004 -0.00001 0.00000 -0.00001 2.06573 R46 2.90832 -0.00003 -0.00002 -0.00007 -0.00008 2.90824 R47 2.06096 0.00000 0.00001 -0.00001 0.00000 2.06096 R48 2.07063 0.00003 -0.00001 0.00012 0.00011 2.07074 R49 2.06644 -0.00001 0.00000 -0.00002 -0.00002 2.06642 R50 2.06501 0.00004 0.00001 0.00002 0.00003 2.06504 R51 2.06563 0.00000 0.00000 0.00001 0.00001 2.06564 R52 2.89085 -0.00006 -0.00001 -0.00005 -0.00006 2.89080 R53 2.07240 0.00003 0.00001 -0.00001 0.00000 2.07241 R54 2.07261 -0.00002 -0.00001 0.00005 0.00004 2.07265 R55 2.06441 0.00001 0.00000 0.00001 0.00001 2.06442 R56 2.06654 -0.00002 0.00000 -0.00002 -0.00002 2.06652 R57 2.06665 -0.00006 -0.00001 -0.00001 -0.00002 2.06663 R58 2.60955 -0.00076 0.00033 -0.00141 -0.00106 2.60849 R59 3.32550 -0.00134 -0.00079 0.00252 0.00173 3.32723 R60 2.70132 0.00101 -0.00008 0.00084 0.00078 2.70209 R61 2.84706 0.00097 0.00070 -0.00076 -0.00005 2.84701 R62 3.27432 -0.00170 -0.00077 0.00087 0.00009 3.27440 R63 2.57246 0.00067 0.00035 -0.00083 -0.00048 2.57199 R64 2.04843 -0.00073 -0.00029 0.00064 0.00034 2.04878 R65 2.04084 -0.00052 -0.00010 -0.00006 -0.00017 2.04067 R66 2.91142 -0.00067 -0.00073 0.00052 -0.00021 2.91121 R67 2.08165 -0.00304 -0.00046 -0.00306 -0.00352 2.07813 R68 2.06406 -0.00094 0.00003 0.00071 0.00074 2.06479 R69 2.07045 -0.00146 -0.00031 -0.00011 -0.00042 2.07003 R70 2.06831 -0.00091 -0.00021 0.00063 0.00042 2.06873 R71 2.06877 -0.00123 -0.00019 -0.00029 -0.00048 2.06829 A1 1.93524 -0.00016 -0.00016 0.00078 0.00062 1.93586 A2 2.29048 -0.00063 0.00015 -0.00179 -0.00164 2.28884 A3 2.05726 0.00079 0.00000 0.00105 0.00105 2.05831 A4 1.95679 -0.00027 0.00001 -0.00048 -0.00047 1.95631 A5 2.19875 0.00013 0.00027 -0.00145 -0.00118 2.19756 A6 2.12736 0.00014 -0.00029 0.00181 0.00152 2.12888 A7 2.00844 0.00012 -0.00002 0.00086 0.00085 2.00929 A8 2.14544 -0.00005 -0.00017 -0.00081 -0.00098 2.14446 A9 2.12897 -0.00008 0.00017 -0.00010 0.00006 2.12903 A10 1.91501 0.00003 0.00004 -0.00106 -0.00103 1.91398 A11 2.24226 -0.00098 -0.00072 0.00018 -0.00055 2.24171 A12 2.12314 0.00095 0.00068 0.00149 0.00216 2.12530 A13 1.60885 0.00026 0.00011 -0.00023 -0.00012 1.60872 A14 1.97880 0.00034 0.00007 0.00070 0.00077 1.97956 A15 1.89139 -0.00019 -0.00016 0.00009 -0.00006 1.89132 A16 1.91930 -0.00016 0.00013 -0.00137 -0.00125 1.91806 A17 1.90191 -0.00006 -0.00006 0.00034 0.00028 1.90219 A18 1.91131 0.00001 0.00007 0.00004 0.00010 1.91141 A19 1.85699 0.00004 -0.00006 0.00020 0.00014 1.85713 A20 1.93158 -0.00005 -0.00005 -0.00002 -0.00007 1.93151 A21 1.94109 -0.00003 -0.00008 0.00049 0.00040 1.94149 A22 1.93915 0.00014 0.00010 -0.00012 -0.00002 1.93913 A23 1.88519 0.00002 0.00004 -0.00024 -0.00020 1.88499 A24 1.88515 -0.00004 0.00001 -0.00010 -0.00010 1.88505 A25 1.87944 -0.00004 0.00000 -0.00002 -0.00003 1.87941 A26 2.22903 0.00007 -0.00016 0.00094 0.00078 2.22981 A27 2.13785 0.00011 0.00032 -0.00144 -0.00112 2.13672 A28 1.91460 -0.00017 -0.00014 0.00052 0.00039 1.91499 A29 2.00865 0.00003 0.00008 -0.00038 -0.00031 2.00834 A30 2.12926 0.00011 0.00009 -0.00015 -0.00006 2.12920 A31 2.14517 -0.00014 -0.00017 0.00050 0.00032 2.14550 A32 1.60971 0.00004 0.00006 -0.00036 -0.00029 1.60941 A33 1.95609 0.00012 0.00004 -0.00001 0.00003 1.95612 A34 2.12803 0.00000 -0.00004 0.00017 0.00013 2.12816 A35 2.19772 -0.00012 0.00001 -0.00016 -0.00015 2.19756 A36 1.93565 -0.00002 -0.00005 0.00022 0.00018 1.93583 A37 2.05695 0.00028 0.00000 0.00105 0.00105 2.05800 A38 2.29058 -0.00027 0.00004 -0.00127 -0.00122 2.28935 A39 2.22742 0.00029 0.00008 0.00054 0.00062 2.22804 A40 2.13787 -0.00023 -0.00004 -0.00048 -0.00052 2.13735 A41 1.91555 -0.00006 -0.00004 0.00015 0.00011 1.91565 A42 2.00770 0.00001 0.00001 -0.00011 -0.00010 2.00760 A43 2.12911 0.00003 0.00003 -0.00004 -0.00001 2.12910 A44 2.14625 -0.00004 -0.00004 0.00016 0.00012 2.14637 A45 1.60845 0.00007 0.00002 0.00004 0.00005 1.60851 A46 1.95553 0.00006 0.00003 0.00001 0.00004 1.95557 A47 2.13124 -0.00013 -0.00003 0.00004 0.00001 2.13125 A48 2.19507 0.00007 -0.00001 -0.00003 -0.00003 2.19503 A49 1.93748 -0.00009 -0.00002 -0.00003 -0.00006 1.93743 A50 2.06353 -0.00019 -0.00002 -0.00031 -0.00034 2.06319 A51 2.28212 0.00028 0.00005 0.00034 0.00039 2.28250 A52 2.23569 -0.00031 -0.00008 -0.00031 -0.00039 2.23530 A53 2.12855 0.00025 0.00005 0.00027 0.00031 2.12887 A54 1.91700 0.00005 0.00003 0.00001 0.00003 1.91703 A55 2.00033 -0.00002 -0.00002 0.00005 0.00003 2.00036 A56 2.13162 0.00000 -0.00001 -0.00001 -0.00003 2.13159 A57 2.15097 0.00003 0.00003 -0.00002 0.00002 2.15099 A58 1.59914 -0.00003 -0.00001 -0.00004 -0.00005 1.59909 A59 1.94482 0.00000 0.00000 -0.00001 -0.00001 1.94481 A60 2.14013 0.00014 0.00007 0.00008 0.00015 2.14028 A61 2.19817 -0.00014 -0.00007 -0.00006 -0.00013 2.19804 A62 1.96322 0.00000 0.00000 0.00003 0.00003 1.96325 A63 2.08023 -0.00002 -0.00002 0.00001 -0.00002 2.08021 A64 2.23970 0.00002 0.00002 -0.00004 -0.00002 2.23968 A65 1.96652 0.00005 0.00010 -0.00018 -0.00009 1.96644 A66 1.92237 0.00003 0.00002 0.00027 0.00029 1.92266 A67 1.90129 -0.00004 -0.00005 -0.00013 -0.00017 1.90111 A68 1.90491 -0.00006 -0.00005 -0.00005 -0.00010 1.90481 A69 1.90812 0.00002 -0.00001 0.00004 0.00003 1.90815 A70 1.85741 0.00000 -0.00002 0.00006 0.00004 1.85745 A71 1.93209 -0.00010 -0.00005 -0.00017 -0.00021 1.93187 A72 1.93278 -0.00001 0.00001 -0.00008 -0.00008 1.93271 A73 1.94543 0.00000 0.00001 -0.00008 -0.00006 1.94537 A74 1.88721 0.00005 0.00001 0.00005 0.00006 1.88727 A75 1.88384 0.00005 0.00002 0.00008 0.00010 1.88394 A76 1.88033 0.00002 0.00000 0.00021 0.00021 1.88054 A77 1.96740 0.00007 -0.00002 0.00045 0.00043 1.96783 A78 1.92053 -0.00005 0.00004 -0.00039 -0.00035 1.92018 A79 1.90257 -0.00007 -0.00008 -0.00011 -0.00018 1.90239 A80 1.90381 0.00007 0.00008 0.00028 0.00036 1.90417 A81 1.90777 0.00000 0.00000 -0.00002 -0.00002 1.90775 A82 1.85856 -0.00002 -0.00001 -0.00026 -0.00027 1.85829 A83 1.93136 -0.00004 0.00002 -0.00025 -0.00023 1.93113 A84 1.93183 0.00013 0.00006 0.00015 0.00021 1.93204 A85 1.94637 -0.00009 -0.00009 0.00028 0.00019 1.94655 A86 1.88799 -0.00005 -0.00002 -0.00008 -0.00010 1.88789 A87 1.88316 0.00006 0.00005 -0.00009 -0.00004 1.88312 A88 1.88102 -0.00002 -0.00001 -0.00002 -0.00003 1.88098 A89 2.01344 -0.00011 -0.00004 0.00003 -0.00001 2.01343 A90 1.89289 0.00005 0.00004 0.00005 0.00009 1.89298 A91 1.89234 0.00005 -0.00001 0.00006 0.00005 1.89239 A92 1.90780 0.00003 0.00000 0.00006 0.00006 1.90787 A93 1.90782 0.00002 0.00001 -0.00013 -0.00012 1.90770 A94 1.84179 -0.00003 -0.00001 -0.00008 -0.00009 1.84170 A95 1.92936 0.00000 0.00000 0.00001 0.00000 1.92937 A96 1.94419 -0.00002 0.00001 -0.00008 -0.00007 1.94412 A97 1.94427 0.00000 -0.00002 0.00012 0.00010 1.94437 A98 1.87962 0.00001 -0.00003 0.00012 0.00008 1.87970 A99 1.87918 0.00002 0.00005 -0.00020 -0.00014 1.87903 A100 1.88456 0.00001 0.00000 0.00003 0.00003 1.88459 A101 2.27761 0.00107 0.00021 0.00188 0.00206 2.27967 A102 2.06733 -0.00098 -0.00026 0.00006 -0.00023 2.06710 A103 1.93792 -0.00008 0.00008 -0.00173 -0.00163 1.93629 A104 1.95426 -0.00014 -0.00026 0.00180 0.00149 1.95575 A105 2.18672 0.00113 -0.00095 0.00640 0.00533 2.19205 A106 2.14178 -0.00100 0.00123 -0.00896 -0.00784 2.13394 A107 1.59563 0.00095 0.00028 0.00052 0.00079 1.59642 A108 1.98968 -0.00027 -0.00002 -0.00027 -0.00026 1.98942 A109 2.15460 -0.00052 0.00011 -0.00373 -0.00363 2.15097 A110 2.13886 0.00078 -0.00010 0.00403 0.00392 2.14278 A111 1.94723 -0.00047 -0.00007 -0.00030 -0.00037 1.94685 A112 2.09087 0.00064 0.00055 -0.00157 -0.00101 2.08985 A113 2.24508 -0.00017 -0.00048 0.00186 0.00139 2.24647 A114 1.97438 0.00023 0.00168 -0.00795 -0.00628 1.96810 A115 1.91187 -0.00069 -0.00025 -0.00430 -0.00457 1.90729 A116 1.92007 -0.00024 -0.00129 0.00815 0.00688 1.92695 A117 1.90423 0.00020 -0.00026 -0.00008 -0.00038 1.90385 A118 1.90034 0.00017 0.00024 0.00117 0.00141 1.90175 A119 1.84865 0.00033 -0.00024 0.00376 0.00352 1.85217 A120 1.92868 0.00024 -0.00035 0.00228 0.00193 1.93061 A121 1.95162 -0.00047 0.00025 -0.00567 -0.00542 1.94620 A122 1.92884 0.00070 0.00084 -0.00057 0.00027 1.92911 A123 1.88054 0.00011 -0.00052 0.00458 0.00406 1.88460 A124 1.89051 -0.00048 -0.00038 -0.00039 -0.00077 1.88973 A125 1.88156 -0.00013 0.00012 -0.00003 0.00008 1.88165 D1 -0.01405 -0.00018 -0.00039 -0.00341 -0.00380 -0.01785 D2 -3.13008 -0.00003 -0.00025 0.00194 0.00168 -3.12840 D3 3.10480 -0.00012 -0.00030 -0.00163 -0.00194 3.10286 D4 -0.01123 0.00003 -0.00016 0.00371 0.00354 -0.00769 D5 0.02302 0.00030 0.00051 0.00411 0.00461 0.02763 D6 -3.09922 0.00027 0.00043 0.00264 0.00306 -3.09616 D7 -2.46163 0.00012 -0.00380 0.02607 0.02227 -2.43936 D8 0.74919 -0.00008 -0.00429 0.02573 0.02145 0.77064 D9 0.65592 0.00017 -0.00371 0.02794 0.02423 0.68015 D10 -2.41644 -0.00003 -0.00419 0.02760 0.02341 -2.39303 D11 -0.00613 -0.00008 0.00003 0.00057 0.00060 -0.00553 D12 -3.12023 0.00023 0.00078 0.00254 0.00332 -3.11691 D13 3.11109 -0.00022 -0.00009 -0.00458 -0.00468 3.10642 D14 -0.00300 0.00008 0.00065 -0.00260 -0.00196 -0.00495 D15 -1.79204 -0.00016 0.00221 -0.01920 -0.01699 -1.80904 D16 2.37734 -0.00016 0.00235 -0.02015 -0.01780 2.35954 D17 0.35414 -0.00002 0.00244 -0.01969 -0.01725 0.33689 D18 1.37744 0.00001 0.00236 -0.01333 -0.01097 1.36647 D19 -0.73636 0.00000 0.00250 -0.01428 -0.01178 -0.74814 D20 -2.75956 0.00015 0.00259 -0.01382 -0.01123 -2.77079 D21 0.02318 0.00030 0.00035 0.00250 0.00285 0.02603 D22 3.08473 0.00038 0.00046 0.01136 0.01181 3.09654 D23 3.13756 0.00000 -0.00040 0.00053 0.00013 3.13769 D24 -0.08408 0.00008 -0.00029 0.00939 0.00910 -0.07498 D25 -0.02598 -0.00034 -0.00048 -0.00370 -0.00418 -0.03016 D26 -3.09397 -0.00031 -0.00051 -0.01179 -0.01230 -3.10628 D27 2.28248 -0.00011 0.00816 0.01668 0.02481 2.30729 D28 -0.88934 0.00027 0.01009 0.02620 0.03630 -0.85304 D29 -0.94764 -0.00008 0.00824 0.02637 0.03460 -0.91304 D30 2.16372 0.00030 0.01017 0.03589 0.04608 2.20981 D31 -3.11058 0.00004 0.00002 -0.00130 -0.00128 -3.11185 D32 -1.01500 0.00001 -0.00003 -0.00129 -0.00132 -1.01632 D33 1.07837 0.00003 -0.00002 -0.00107 -0.00109 1.07728 D34 -1.00270 -0.00002 -0.00018 -0.00048 -0.00066 -1.00336 D35 1.09287 -0.00005 -0.00022 -0.00047 -0.00069 1.09217 D36 -3.09694 -0.00003 -0.00022 -0.00025 -0.00047 -3.09741 D37 1.02202 0.00000 -0.00025 -0.00003 -0.00028 1.02174 D38 3.11760 -0.00003 -0.00029 -0.00003 -0.00032 3.11728 D39 -1.07222 -0.00001 -0.00029 0.00019 -0.00009 -1.07231 D40 -3.08629 -0.00008 -0.00020 -0.00222 -0.00242 -3.08871 D41 0.07075 -0.00003 -0.00021 0.00034 0.00013 0.07088 D42 -0.00671 0.00011 0.00025 -0.00199 -0.00174 -0.00845 D43 -3.13286 0.00016 0.00023 0.00057 0.00081 -3.13205 D44 3.09298 0.00000 0.00007 0.00168 0.00175 3.09473 D45 0.00955 -0.00018 -0.00034 0.00137 0.00103 0.01058 D46 -0.00101 0.00006 0.00001 0.00170 0.00171 0.00070 D47 3.08800 0.00005 0.00016 0.00167 0.00183 3.08983 D48 3.12498 0.00000 0.00003 -0.00089 -0.00086 3.12411 D49 -0.06920 0.00000 0.00017 -0.00092 -0.00075 -0.06995 D50 -0.01029 0.00022 0.00035 -0.00044 -0.00009 -0.01039 D51 3.13246 0.00005 -0.00004 -0.00217 -0.00222 3.13024 D52 0.00827 -0.00019 -0.00027 -0.00057 -0.00084 0.00742 D53 -3.13469 0.00001 0.00019 0.00146 0.00165 -3.13304 D54 -3.07822 -0.00019 -0.00042 -0.00055 -0.00097 -3.07919 D55 0.06201 0.00001 0.00004 0.00148 0.00152 0.06353 D56 -1.21804 -0.00004 0.00027 -0.00524 -0.00496 -1.22301 D57 2.93364 -0.00001 0.00025 -0.00524 -0.00499 2.92865 D58 0.90256 -0.00001 0.00029 -0.00539 -0.00510 0.89746 D59 1.86338 -0.00003 0.00044 -0.00526 -0.00483 1.85855 D60 -0.26813 0.00000 0.00041 -0.00527 -0.00485 -0.27299 D61 -2.29921 0.00000 0.00045 -0.00542 -0.00496 -2.30417 D62 0.78360 0.00022 -0.00004 0.01184 0.01180 0.79539 D63 -2.27653 0.00017 -0.00019 0.00823 0.00804 -2.26849 D64 -2.35655 0.00001 -0.00053 0.00969 0.00916 -2.34739 D65 0.86650 -0.00004 -0.00068 0.00608 0.00540 0.87190 D66 -3.07753 0.00000 0.00008 -0.00076 -0.00068 -3.07821 D67 0.08061 -0.00002 -0.00010 -0.00110 -0.00120 0.07941 D68 -0.00893 0.00003 0.00021 0.00244 0.00266 -0.00627 D69 -3.13397 0.00002 0.00003 0.00211 0.00214 -3.13183 D70 3.08272 0.00002 -0.00010 -0.00090 -0.00100 3.08172 D71 0.00966 -0.00004 -0.00023 -0.00396 -0.00419 0.00547 D72 0.00283 -0.00001 -0.00007 0.00103 0.00096 0.00379 D73 3.09173 0.00003 -0.00008 0.00132 0.00124 3.09297 D74 3.12769 0.00001 0.00012 0.00137 0.00148 3.12917 D75 -0.06660 0.00004 0.00011 0.00165 0.00176 -0.06484 D76 -0.00827 0.00004 0.00020 0.00461 0.00481 -0.00346 D77 3.12285 0.00005 0.00009 0.00414 0.00422 3.12707 D78 0.00470 -0.00002 -0.00011 -0.00401 -0.00413 0.00057 D79 -3.12471 -0.00004 0.00002 -0.00346 -0.00344 -3.12815 D80 -3.08188 -0.00005 -0.00010 -0.00432 -0.00442 -3.08630 D81 0.07190 -0.00007 0.00003 -0.00376 -0.00373 0.06816 D82 -1.22771 0.00003 -0.00136 0.00881 0.00745 -1.22026 D83 2.92610 -0.00007 -0.00147 0.00842 0.00695 2.93304 D84 0.89394 0.00002 -0.00144 0.00901 0.00757 0.90151 D85 1.85368 0.00006 -0.00137 0.00914 0.00777 1.86145 D86 -0.27570 -0.00004 -0.00148 0.00875 0.00727 -0.26843 D87 -2.30786 0.00005 -0.00144 0.00934 0.00789 -2.29997 D88 0.86193 0.00003 0.00011 0.00382 0.00393 0.86586 D89 -2.20572 0.00008 0.00027 0.00447 0.00474 -2.20098 D90 -2.29257 0.00005 -0.00003 0.00324 0.00320 -2.28936 D91 0.92296 0.00009 0.00013 0.00389 0.00402 0.92698 D92 -3.09361 0.00006 0.00021 0.00170 0.00191 -3.09170 D93 0.07193 0.00002 0.00009 0.00084 0.00093 0.07286 D94 -0.01870 0.00004 0.00006 0.00113 0.00119 -0.01751 D95 -3.13634 0.00000 -0.00006 0.00026 0.00021 -3.13613 D96 3.10006 -0.00009 -0.00022 -0.00201 -0.00223 3.09782 D97 0.02030 -0.00004 -0.00008 -0.00145 -0.00153 0.01877 D98 0.00592 -0.00001 0.00000 -0.00005 -0.00005 0.00586 D99 -3.12435 -0.00002 0.00005 -0.00127 -0.00122 -3.12557 D100 3.12326 0.00003 0.00011 0.00083 0.00094 3.12420 D101 -0.00700 0.00002 0.00016 -0.00039 -0.00023 -0.00723 D102 -0.01759 0.00003 0.00008 0.00147 0.00155 -0.01603 D103 3.11558 0.00003 0.00013 0.00036 0.00049 3.11608 D104 0.01012 -0.00002 -0.00006 -0.00109 -0.00114 0.00897 D105 -3.12210 -0.00001 -0.00011 0.00015 0.00004 -3.12207 D106 3.13992 -0.00001 -0.00011 0.00018 0.00007 3.14000 D107 0.00770 0.00000 -0.00017 0.00142 0.00125 0.00896 D108 3.12715 0.00001 0.00141 -0.00577 -0.00435 3.12279 D109 0.98121 0.00002 0.00141 -0.00591 -0.00450 0.97671 D110 -1.01051 0.00000 0.00140 -0.00587 -0.00447 -1.01498 D111 -0.00142 0.00001 0.00147 -0.00717 -0.00570 -0.00712 D112 -2.14736 0.00001 0.00147 -0.00731 -0.00585 -2.15320 D113 2.14411 -0.00001 0.00146 -0.00727 -0.00582 2.13829 D114 3.12907 -0.00002 -0.00026 -0.00035 -0.00061 3.12846 D115 -1.06114 -0.00003 -0.00028 -0.00045 -0.00072 -1.06186 D116 1.03198 -0.00001 -0.00026 -0.00028 -0.00054 1.03143 D117 -1.01279 0.00001 -0.00020 -0.00017 -0.00036 -1.01315 D118 1.08019 0.00000 -0.00021 -0.00027 -0.00048 1.07971 D119 -3.10988 0.00002 -0.00020 -0.00010 -0.00030 -3.11018 D120 1.01235 -0.00001 -0.00026 -0.00010 -0.00035 1.01200 D121 3.10533 -0.00002 -0.00027 -0.00019 -0.00047 3.10486 D122 -1.08474 0.00000 -0.00026 -0.00003 -0.00029 -1.08503 D123 3.13145 -0.00003 -0.00050 0.00177 0.00127 3.13272 D124 -1.05887 -0.00003 -0.00048 0.00161 0.00112 -1.05775 D125 1.03509 -0.00003 -0.00052 0.00187 0.00135 1.03644 D126 -1.01294 0.00000 -0.00042 0.00178 0.00137 -1.01158 D127 1.07992 0.00000 -0.00040 0.00162 0.00122 1.08114 D128 -3.10930 0.00001 -0.00043 0.00188 0.00145 -3.10785 D129 1.01276 0.00001 -0.00039 0.00162 0.00123 1.01399 D130 3.10562 0.00001 -0.00037 0.00146 0.00109 3.10671 D131 -1.08360 0.00002 -0.00040 0.00172 0.00131 -1.08229 D132 3.14041 0.00001 -0.00015 0.00079 0.00064 3.14105 D133 -1.05366 0.00000 -0.00019 0.00089 0.00070 -1.05296 D134 1.05180 -0.00001 -0.00020 0.00096 0.00075 1.05255 D135 -1.00477 0.00002 -0.00013 0.00093 0.00080 -1.00397 D136 1.08434 0.00001 -0.00017 0.00103 0.00086 1.08521 D137 -3.09339 0.00000 -0.00018 0.00110 0.00092 -3.09247 D138 1.00313 0.00001 -0.00013 0.00080 0.00067 1.00380 D139 3.09225 0.00000 -0.00017 0.00090 0.00073 3.09297 D140 -1.08549 -0.00001 -0.00018 0.00096 0.00078 -1.08470 D141 3.11472 0.00043 0.00192 0.01417 0.01612 3.13085 D142 -0.05776 0.00002 0.00299 -0.01294 -0.01004 -0.06780 D143 0.00160 0.00008 0.00010 0.00518 0.00530 0.00690 D144 3.11231 -0.00032 0.00117 -0.02193 -0.02087 3.09144 D145 -3.12323 -0.00038 -0.00170 -0.01014 -0.01187 -3.13510 D146 -0.00626 -0.00005 -0.00013 -0.00233 -0.00248 -0.00874 D147 0.00575 -0.00009 -0.00001 -0.00636 -0.00637 -0.00062 D148 3.13762 -0.00008 -0.00060 -0.00214 -0.00273 3.13490 D149 -3.10588 0.00026 -0.00102 0.01964 0.01853 -3.08735 D150 0.02600 0.00027 -0.00160 0.02385 0.02217 0.04816 D151 -1.99974 0.00015 -0.03388 0.09853 0.06465 -1.93509 D152 2.15499 0.00022 -0.03451 0.10719 0.07265 2.22764 D153 0.12967 0.00036 -0.03335 0.10047 0.06711 0.19678 D154 1.10780 -0.00028 -0.03272 0.06886 0.03616 1.14396 D155 -1.02065 -0.00020 -0.03336 0.07752 0.04416 -0.97649 D156 -3.04597 -0.00006 -0.03220 0.07080 0.03861 -3.00735 D157 0.00952 -0.00001 0.00012 -0.00126 -0.00111 0.00841 D158 -3.12856 -0.00005 -0.00008 -0.00134 -0.00142 -3.12998 D159 -0.01049 0.00006 -0.00009 0.00451 0.00440 -0.00609 D160 3.12720 0.00011 0.00014 0.00459 0.00473 3.13193 D161 3.14072 0.00005 0.00049 0.00039 0.00083 3.14155 D162 -0.00477 0.00010 0.00071 0.00047 0.00116 -0.00361 D163 3.06061 0.00041 0.00033 0.02812 0.02845 3.08906 D164 -1.12785 0.00039 -0.00040 0.03169 0.03129 -1.09656 D165 0.96828 0.00040 0.00050 0.02750 0.02799 0.99627 D166 -1.08985 -0.00017 0.00096 0.01716 0.01813 -1.07172 D167 1.00488 -0.00018 0.00023 0.02073 0.02097 1.02585 D168 3.10101 -0.00017 0.00113 0.01654 0.01767 3.11868 D169 0.92019 0.00042 0.00066 0.02221 0.02288 0.94307 D170 3.01491 0.00041 -0.00007 0.02579 0.02572 3.04064 D171 -1.17214 0.00042 0.00083 0.02159 0.02242 -1.14972 Item Value Threshold Converged? Maximum Force 0.003042 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.238925 0.001800 NO RMS Displacement 0.050040 0.001200 NO Predicted change in Energy=-1.054361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000401 0.222861 0.368709 2 6 0 3.511981 1.203709 1.198254 3 6 0 4.931417 1.275201 1.130206 4 6 0 5.520138 0.373939 0.278774 5 16 0 4.284154 -0.584502 -0.511944 6 1 0 5.514606 1.967838 1.725576 7 6 0 2.709918 2.092172 2.118365 8 6 0 2.531093 3.524049 1.583527 9 1 0 3.218986 2.134644 3.087420 10 1 0 1.730173 1.647048 2.303913 11 1 0 1.971212 4.135311 2.296709 12 1 0 3.497094 4.005857 1.410916 13 1 0 1.985774 3.525108 0.636649 14 6 0 1.634505 -0.228650 0.149023 15 6 0 1.191101 -1.518436 -0.015851 16 16 0 0.297805 0.883974 -0.040939 17 6 0 -0.202754 -1.648350 -0.282022 18 1 0 1.855969 -2.369086 0.069326 19 6 0 -0.839735 -0.424057 -0.322113 20 6 0 -2.237113 -0.076303 -0.549024 21 6 0 -2.734361 0.907428 -1.367300 22 16 0 -3.548659 -0.839279 0.323392 23 6 0 -4.150770 1.068441 -1.325186 24 1 0 -2.092099 1.501736 -2.005857 25 6 0 -4.746348 0.186268 -0.447499 26 6 0 -6.150092 -0.012402 -0.101560 27 6 0 -6.709451 -0.097317 1.147857 28 16 0 -7.377745 -0.290499 -1.323651 29 6 0 -8.115447 -0.360037 1.154478 30 1 0 -6.128024 0.047000 2.050464 31 6 0 -8.607361 -0.479559 -0.115842 32 1 0 -9.625036 -0.659712 -0.424888 33 6 0 -0.842426 -2.988855 -0.554024 34 6 0 -0.428652 -3.578407 -1.913784 35 1 0 -1.928747 -2.901108 -0.518090 36 1 0 -0.561280 -3.685267 0.243906 37 1 0 -0.898837 -4.552980 -2.071474 38 1 0 -0.732059 -2.918362 -2.730114 39 1 0 0.654283 -3.712532 -1.978695 40 6 0 -4.860050 2.143119 -2.113260 41 6 0 -4.586043 3.557257 -1.571433 42 1 0 -5.935389 1.961298 -2.108567 43 1 0 -4.540157 2.087881 -3.159861 44 1 0 -5.107890 4.307859 -2.171449 45 1 0 -4.929492 3.648173 -0.538026 46 1 0 -3.519158 3.794408 -1.590542 47 6 0 -8.917653 -0.469201 2.429783 48 6 0 -10.413606 -0.728501 2.242688 49 1 0 -8.778791 0.452655 3.007352 50 1 0 -8.485199 -1.268355 3.044034 51 1 0 -10.915436 -0.793649 3.210859 52 1 0 -10.889814 0.075633 1.674837 53 1 0 -10.592547 -1.668031 1.712354 54 6 0 6.934469 0.227161 -0.050714 55 6 0 7.734377 -0.896837 -0.097035 56 16 0 7.844576 1.666139 -0.499150 57 6 0 9.075166 -0.586073 -0.484703 58 6 0 9.288691 0.736089 -0.727015 59 1 0 9.856391 -1.332575 -0.573229 60 1 0 10.202578 1.229542 -1.022733 61 6 0 7.309479 -2.291741 0.281732 62 6 0 7.989122 -2.792676 1.570307 63 1 0 7.548378 -2.980292 -0.541776 64 1 0 6.225500 -2.337911 0.411037 65 1 0 7.616156 -3.786182 1.841915 66 1 0 9.075214 -2.860437 1.450987 67 1 0 7.785584 -2.110586 2.401712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2437889 0.0270270 0.0260902 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4253.7013840279 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81414394 A.U. after 13 cycles Convg = 0.5767D-08 -V/T = 2.0026 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385255 -0.000415250 0.000539651 2 6 -0.001955138 0.000045234 -0.001065805 3 6 0.002081322 0.000641853 0.000821351 4 6 -0.000007132 0.000205933 -0.001161084 5 16 0.001248637 0.000115579 0.001200347 6 1 0.000007808 -0.000188450 -0.000238047 7 6 0.000180631 0.000185797 -0.000159066 8 6 -0.000041496 -0.000058680 -0.000006783 9 1 0.000088381 -0.000004523 -0.000011356 10 1 0.000018550 -0.000073505 0.000001922 11 1 0.000002316 -0.000024878 -0.000013251 12 1 0.000018257 -0.000009021 0.000004745 13 1 -0.000008181 0.000040757 0.000037811 14 6 0.000078520 0.000518574 0.000422456 15 6 -0.000232659 -0.000193976 -0.000125035 16 16 -0.000211758 -0.000465848 0.000168780 17 6 0.000029121 -0.000041779 0.000177243 18 1 -0.000030607 -0.000063953 -0.000111600 19 6 0.000118451 0.000263391 -0.000383243 20 6 0.000165545 0.000118187 -0.000152197 21 6 -0.000098332 0.000062240 -0.000175812 22 16 -0.000048041 -0.000118702 0.000323567 23 6 0.000082295 -0.000204924 0.000281600 24 1 -0.000051242 -0.000024451 0.000060780 25 6 0.000006672 0.000155084 -0.000263148 26 6 -0.000104552 0.000143817 -0.000176704 27 6 0.000080847 -0.000010022 0.000106996 28 16 0.000016387 -0.000068342 -0.000059629 29 6 0.000140264 -0.000089841 0.000042170 30 1 0.000041441 -0.000008069 -0.000009141 31 6 -0.000066210 0.000052915 0.000042895 32 1 -0.000032031 0.000021699 -0.000047569 33 6 0.000027328 -0.000013343 0.000155612 34 6 0.000051203 0.000029877 -0.000083783 35 1 -0.000062859 0.000002216 -0.000029709 36 1 -0.000007406 -0.000025889 0.000001996 37 1 -0.000020505 -0.000025760 0.000032035 38 1 -0.000008988 0.000009550 -0.000002669 39 1 -0.000032334 0.000011189 0.000013767 40 6 -0.000043537 0.000007462 0.000231724 41 6 0.000020155 0.000065772 -0.000093944 42 1 0.000002504 0.000005671 -0.000071278 43 1 0.000031741 -0.000024945 -0.000055049 44 1 -0.000018530 -0.000018183 -0.000000696 45 1 -0.000039714 0.000023691 0.000091541 46 1 0.000025588 -0.000057253 -0.000040331 47 6 -0.000105156 -0.000033117 -0.000029783 48 6 0.000062316 0.000023368 -0.000098083 49 1 -0.000006770 -0.000014581 0.000016607 50 1 -0.000017280 0.000011447 0.000016312 51 1 -0.000007832 0.000001583 0.000030059 52 1 0.000025398 -0.000013308 0.000000119 53 1 -0.000010003 0.000011869 0.000057947 54 6 0.000074141 0.000641676 0.000545247 55 6 -0.001394268 0.000934734 0.000160133 56 16 0.000699342 -0.001652580 -0.001733595 57 6 0.001756659 -0.000159078 -0.000385868 58 6 -0.001609003 0.001348250 0.002154925 59 1 -0.000876821 0.000119743 0.000052400 60 1 -0.000044281 -0.000340163 -0.000571309 61 6 0.000572183 -0.002108908 -0.003173707 62 6 -0.000159588 -0.000183518 0.000060239 63 1 -0.000986931 -0.000228312 0.001783657 64 1 0.001061232 0.000645478 0.001029915 65 1 0.000512362 0.000841531 0.000939462 66 1 -0.001111750 -0.000149251 -0.000010631 67 1 0.000508595 -0.000193762 -0.001066106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173707 RMS 0.000577746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002026112 RMS 0.000323865 Search for a local minimum. Step number 14 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 1.34D+00 RLast= 1.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00207 0.00251 0.00252 0.00256 Eigenvalues --- 0.00373 0.00561 0.00596 0.00631 0.00638 Eigenvalues --- 0.00644 0.00992 0.01270 0.01299 0.01310 Eigenvalues --- 0.01338 0.01357 0.01371 0.01383 0.01471 Eigenvalues --- 0.01510 0.01645 0.01674 0.01678 0.01686 Eigenvalues --- 0.01712 0.01738 0.01777 0.01824 0.01879 Eigenvalues --- 0.01968 0.02026 0.02070 0.02074 0.02112 Eigenvalues --- 0.02121 0.02148 0.02164 0.02174 0.02214 Eigenvalues --- 0.02284 0.02306 0.02361 0.03566 0.03786 Eigenvalues --- 0.03964 0.04022 0.04033 0.04298 0.05331 Eigenvalues --- 0.05353 0.05371 0.05372 0.05414 0.05418 Eigenvalues --- 0.05427 0.05451 0.05470 0.05489 0.05496 Eigenvalues --- 0.05563 0.05599 0.05773 0.05863 0.09366 Eigenvalues --- 0.09375 0.09494 0.09513 0.09850 0.12819 Eigenvalues --- 0.12855 0.12862 0.12933 0.13151 0.14289 Eigenvalues --- 0.15462 0.15942 0.15987 0.15995 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16005 0.16012 0.16014 0.16024 0.16125 Eigenvalues --- 0.16362 0.20914 0.21925 0.21944 0.21976 Eigenvalues --- 0.22009 0.22552 0.22729 0.23464 0.23526 Eigenvalues --- 0.23589 0.23780 0.23927 0.24295 0.24702 Eigenvalues --- 0.24864 0.24947 0.24949 0.24960 0.24975 Eigenvalues --- 0.24983 0.24987 0.24999 0.25029 0.25106 Eigenvalues --- 0.25206 0.25590 0.26048 0.26864 0.28614 Eigenvalues --- 0.28623 0.28651 0.28967 0.29455 0.29456 Eigenvalues --- 0.29508 0.29591 0.29662 0.30013 0.30117 Eigenvalues --- 0.31062 0.31300 0.31337 0.31384 0.31388 Eigenvalues --- 0.31467 0.31840 0.31852 0.31891 0.32324 Eigenvalues --- 0.32757 0.33231 0.34043 0.34045 0.34145 Eigenvalues --- 0.34160 0.34163 0.34203 0.34407 0.34408 Eigenvalues --- 0.34411 0.34413 0.34417 0.34430 0.34455 Eigenvalues --- 0.34460 0.34488 0.34493 0.34506 0.34530 Eigenvalues --- 0.34571 0.34737 0.34746 0.35000 0.35567 Eigenvalues --- 0.35596 0.35604 0.35616 0.36101 0.36144 Eigenvalues --- 0.37000 0.37056 0.37186 0.37373 0.39556 Eigenvalues --- 0.39838 0.40333 0.40364 0.40529 0.45125 Eigenvalues --- 0.46390 0.46631 0.46749 0.47457 0.49293 Eigenvalues --- 0.49433 0.49640 0.50632 0.51791 0.57178 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.79132189D-04. Quartic linear search produced a step of 1.34586. Iteration 1 RMS(Cart)= 0.11599204 RMS(Int)= 0.00820816 Iteration 2 RMS(Cart)= 0.01945891 RMS(Int)= 0.00032048 Iteration 3 RMS(Cart)= 0.00048230 RMS(Int)= 0.00005954 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00005954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61297 -0.00077 -0.00172 -0.00137 -0.00309 2.60988 R2 3.31398 0.00091 -0.00041 0.00269 0.00228 3.31626 R3 2.75005 0.00003 0.00074 0.00056 0.00130 2.75135 R4 2.68882 0.00146 0.00048 0.00343 0.00391 2.69273 R5 2.85297 -0.00030 -0.00066 -0.00063 -0.00129 2.85168 R6 2.59368 -0.00046 -0.00041 -0.00070 -0.00110 2.59258 R7 2.04782 -0.00020 -0.00001 -0.00036 -0.00038 2.04744 R8 3.31188 -0.00126 0.00205 -0.00425 -0.00220 3.30968 R9 2.75825 -0.00106 -0.00067 -0.00096 -0.00163 2.75662 R10 2.90815 -0.00002 -0.00018 -0.00040 -0.00059 2.90757 R11 2.07011 0.00002 0.00024 0.00017 0.00041 2.07052 R12 2.06358 0.00001 -0.00026 -0.00007 -0.00034 2.06325 R13 2.06641 0.00000 -0.00003 -0.00004 -0.00007 2.06634 R14 2.06585 0.00001 0.00001 0.00003 0.00005 2.06590 R15 2.06487 0.00001 0.00021 0.00004 0.00024 2.06511 R16 2.59611 0.00030 -0.00050 -0.00003 -0.00054 2.59557 R17 3.30609 0.00006 0.00009 -0.00026 -0.00017 3.30593 R18 2.69282 -0.00013 0.00033 0.00013 0.00046 2.69327 R19 2.04659 0.00005 0.00008 0.00010 0.00018 2.04677 R20 3.31861 0.00005 -0.00004 -0.00002 -0.00006 3.31855 R21 2.60908 -0.00019 -0.00029 -0.00025 -0.00054 2.60854 R22 2.85350 -0.00007 -0.00001 -0.00026 -0.00027 2.85323 R23 2.75478 -0.00005 0.00028 0.00042 0.00070 2.75548 R24 2.59420 0.00000 -0.00014 -0.00021 -0.00035 2.59385 R25 3.30751 -0.00001 -0.00025 0.00007 -0.00019 3.30732 R26 2.69504 -0.00009 0.00018 -0.00008 0.00010 2.69514 R27 2.04707 -0.00003 -0.00007 -0.00005 -0.00012 2.04695 R28 3.31671 0.00003 -0.00008 0.00014 0.00006 3.31677 R29 2.60705 -0.00004 0.00002 -0.00044 -0.00041 2.60664 R30 2.85284 0.00002 -0.00023 0.00021 -0.00002 2.85282 R31 2.75773 0.00001 0.00012 -0.00001 0.00010 2.75784 R32 2.59185 -0.00001 -0.00013 -0.00006 -0.00019 2.59166 R33 3.31537 -0.00002 0.00016 -0.00030 -0.00013 3.31523 R34 2.70296 0.00001 -0.00006 0.00007 0.00001 2.70297 R35 2.04718 0.00001 0.00003 0.00000 0.00004 2.04722 R36 3.27665 0.00001 0.00002 -0.00004 -0.00003 3.27662 R37 2.58415 0.00009 0.00008 0.00016 0.00024 2.58438 R38 2.85458 0.00004 0.00017 0.00001 0.00018 2.85476 R39 2.03848 0.00006 0.00005 0.00011 0.00016 2.03864 R40 2.90780 0.00003 -0.00001 0.00034 0.00033 2.90813 R41 2.06065 0.00007 0.00011 0.00008 0.00019 2.06084 R42 2.07072 0.00002 -0.00006 0.00004 -0.00001 2.07070 R43 2.06641 -0.00002 -0.00004 0.00002 -0.00002 2.06639 R44 2.06500 0.00001 0.00001 -0.00001 0.00000 2.06501 R45 2.06573 -0.00003 -0.00001 -0.00003 -0.00005 2.06569 R46 2.90824 -0.00004 -0.00011 -0.00029 -0.00040 2.90784 R47 2.06096 0.00003 0.00000 0.00025 0.00025 2.06121 R48 2.07074 0.00002 0.00015 0.00013 0.00028 2.07102 R49 2.06642 -0.00001 -0.00003 -0.00002 -0.00005 2.06637 R50 2.06504 0.00004 0.00004 0.00014 0.00018 2.06522 R51 2.06564 0.00000 0.00002 -0.00003 -0.00001 2.06564 R52 2.89080 -0.00005 -0.00008 -0.00010 -0.00018 2.89062 R53 2.07241 0.00002 0.00000 -0.00004 -0.00004 2.07237 R54 2.07265 -0.00002 0.00006 0.00000 0.00006 2.07271 R55 2.06442 0.00001 0.00001 0.00001 0.00002 2.06444 R56 2.06652 -0.00002 -0.00003 -0.00006 -0.00009 2.06643 R57 2.06663 -0.00006 -0.00003 -0.00013 -0.00016 2.06648 R58 2.60849 -0.00025 -0.00143 -0.00026 -0.00163 2.60685 R59 3.32723 -0.00150 0.00232 -0.00641 -0.00408 3.32315 R60 2.70209 0.00082 0.00104 0.00028 0.00136 2.70345 R61 2.84701 0.00125 -0.00007 0.00349 0.00342 2.85043 R62 3.27440 -0.00171 0.00011 -0.00419 -0.00414 3.27026 R63 2.57199 0.00078 -0.00064 0.00227 0.00160 2.57359 R64 2.04878 -0.00082 0.00046 -0.00058 -0.00012 2.04865 R65 2.04067 -0.00046 -0.00023 -0.00052 -0.00075 2.03993 R66 2.91121 -0.00038 -0.00029 -0.00010 -0.00039 2.91082 R67 2.07813 -0.00203 -0.00474 -0.00281 -0.00755 2.07058 R68 2.06479 -0.00136 0.00099 -0.00340 -0.00241 2.06238 R69 2.07003 -0.00133 -0.00057 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-0.00767 -0.00564 -0.01331 -0.02043 D112 -2.15320 0.00002 -0.00787 -0.00540 -0.01327 -2.16647 D113 2.13829 0.00001 -0.00783 -0.00554 -0.01337 2.12492 D114 3.12846 -0.00001 -0.00082 -0.00230 -0.00311 3.12535 D115 -1.06186 -0.00001 -0.00097 -0.00218 -0.00315 -1.06501 D116 1.03143 -0.00001 -0.00073 -0.00241 -0.00314 1.02829 D117 -1.01315 0.00001 -0.00049 -0.00199 -0.00249 -1.01564 D118 1.07971 0.00000 -0.00065 -0.00188 -0.00252 1.07719 D119 -3.11018 0.00001 -0.00041 -0.00210 -0.00251 -3.11270 D120 1.01200 -0.00001 -0.00047 -0.00218 -0.00266 1.00934 D121 3.10486 -0.00002 -0.00063 -0.00207 -0.00269 3.10217 D122 -1.08503 -0.00001 -0.00039 -0.00229 -0.00268 -1.08772 D123 3.13272 -0.00005 0.00171 -0.00405 -0.00235 3.13037 D124 -1.05775 -0.00004 0.00151 -0.00383 -0.00231 -1.06006 D125 1.03644 -0.00005 0.00182 -0.00387 -0.00206 1.03438 D126 -1.01158 0.00000 0.00184 -0.00282 -0.00097 -1.01255 D127 1.08114 0.00001 0.00165 -0.00259 -0.00094 1.08020 D128 -3.10785 0.00001 0.00195 -0.00264 -0.00069 -3.10854 D129 1.01399 0.00000 0.00166 -0.00308 -0.00143 1.01256 D130 3.10671 0.00001 0.00146 -0.00286 -0.00140 3.10531 D131 -1.08229 0.00001 0.00177 -0.00291 -0.00114 -1.08343 D132 3.14105 0.00002 0.00086 0.00322 0.00408 -3.13805 D133 -1.05296 0.00001 0.00094 0.00307 0.00401 -1.04895 D134 1.05255 0.00000 0.00102 0.00312 0.00413 1.05669 D135 -1.00397 0.00001 0.00108 0.00280 0.00388 -1.00009 D136 1.08521 0.00000 0.00116 0.00265 0.00381 1.08902 D137 -3.09247 -0.00001 0.00124 0.00270 0.00393 -3.08853 D138 1.00380 0.00002 0.00090 0.00302 0.00392 1.00772 D139 3.09297 0.00000 0.00098 0.00287 0.00385 3.09682 D140 -1.08470 0.00000 0.00106 0.00292 0.00397 -1.08073 D141 3.13085 0.00016 0.02170 -0.00055 0.02131 -3.13103 D142 -0.06780 0.00011 -0.01351 -0.00117 -0.01502 -0.08282 D143 0.00690 -0.00004 0.00713 -0.01152 -0.00435 0.00255 D144 3.09144 -0.00009 -0.02808 -0.01214 -0.04068 3.05076 D145 -3.13510 -0.00022 -0.01597 -0.00560 -0.02163 3.12645 D146 -0.00874 -0.00003 -0.00333 0.00389 0.00048 -0.00826 D147 -0.00062 0.00010 -0.00857 0.01591 0.00736 0.00675 D148 3.13490 0.00005 -0.00367 0.01004 0.00648 3.14138 D149 -3.08735 0.00011 0.02493 0.01609 0.04058 -3.04677 D150 0.04816 0.00006 0.02983 0.01023 0.03970 0.08787 D151 -1.93509 0.00007 0.08701 0.16210 0.24917 -1.68592 D152 2.22764 -0.00011 0.09778 0.16372 0.26141 2.48905 D153 0.19678 0.00027 0.09032 0.16124 0.25153 0.44831 D154 1.14396 0.00001 0.04867 0.16155 0.21031 1.35427 D155 -0.97649 -0.00017 0.05943 0.16317 0.22255 -0.75394 D156 -3.00735 0.00021 0.05197 0.16069 0.21267 -2.79468 D157 0.00841 0.00008 -0.00150 0.00507 0.00366 0.01207 D158 -3.12998 -0.00007 -0.00191 -0.00714 -0.00909 -3.13907 D159 -0.00609 -0.00011 0.00592 -0.01272 -0.00689 -0.01298 D160 3.13193 0.00005 0.00637 0.00089 0.00729 3.13922 D161 3.14155 -0.00006 0.00111 -0.00686 -0.00593 3.13561 D162 -0.00361 0.00010 0.00156 0.00674 0.00824 0.00463 D163 3.08906 0.00016 0.03829 0.03100 0.06929 -3.12484 D164 -1.09656 0.00006 0.04211 0.03150 0.07359 -1.02296 D165 0.99627 0.00016 0.03767 0.02967 0.06733 1.06361 D166 -1.07172 0.00002 0.02440 0.02640 0.05080 -1.02092 D167 1.02585 -0.00007 0.02822 0.02690 0.05511 1.08096 D168 3.11868 0.00003 0.02378 0.02506 0.04885 -3.11566 D169 0.94307 0.00040 0.03080 0.03283 0.06364 1.00671 D170 3.04064 0.00030 0.03462 0.03333 0.06795 3.10859 D171 -1.14972 0.00040 0.03018 0.03149 0.06169 -1.08803 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.778069 0.001800 NO RMS Displacement 0.126384 0.001200 NO Predicted change in Energy=-8.783888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003958 -0.193903 0.376554 2 6 0 -3.514822 -1.173488 1.205310 3 6 0 -4.934204 -1.262475 1.116585 4 6 0 -5.520095 -0.372057 0.252821 5 16 0 -4.285162 0.594292 -0.527268 6 1 0 -5.517603 -1.957446 1.708654 7 6 0 -2.715018 -2.040265 2.146705 8 6 0 -2.536375 -3.485211 1.649144 9 1 0 -3.224767 -2.057431 3.116427 10 1 0 -1.735428 -1.590740 2.321085 11 1 0 -1.979192 -4.078231 2.379574 12 1 0 -3.502054 -3.971005 1.486008 13 1 0 -1.987970 -3.510983 0.704251 14 6 0 -1.636962 0.262429 0.169495 15 6 0 -1.186693 1.555931 0.066220 16 16 0 -0.308554 -0.847940 -0.081284 17 6 0 0.207273 1.689937 -0.198633 18 1 0 -1.845720 2.405468 0.196918 19 6 0 0.835410 0.465416 -0.305621 20 6 0 2.230670 0.123116 -0.555105 21 6 0 2.722722 -0.801249 -1.442505 22 16 0 3.544982 0.807680 0.376030 23 6 0 4.137970 -0.974688 -1.410051 24 1 0 2.077554 -1.343074 -2.123319 25 6 0 4.737887 -0.162573 -0.470240 26 6 0 6.142264 0.001191 -0.108703 27 6 0 6.699655 -0.018233 1.144213 28 16 0 7.372505 0.373563 -1.302677 29 6 0 8.107136 0.234822 1.173619 30 1 0 6.115765 -0.232732 2.031170 31 6 0 8.601680 0.454260 -0.082403 32 1 0 9.621035 0.652043 -0.374990 33 6 0 0.855925 3.038018 -0.402644 34 6 0 0.454228 3.694954 -1.735063 35 1 0 1.941610 2.942605 -0.364103 36 1 0 0.573261 3.696776 0.426120 37 1 0 0.928637 4.674442 -1.841138 38 1 0 0.761868 3.074632 -2.580446 39 1 0 -0.627776 3.835662 -1.801152 40 6 0 4.842553 -1.988769 -2.278523 41 6 0 4.536064 -3.440390 -1.870296 42 1 0 5.920522 -1.826396 -2.241863 43 1 0 4.541144 -1.834635 -3.320862 44 1 0 5.054386 -4.143276 -2.528307 45 1 0 4.861340 -3.631406 -0.844593 46 1 0 3.465687 -3.654944 -1.925977 47 6 0 8.909127 0.235105 2.453834 48 6 0 10.409470 0.481513 2.286277 49 1 0 8.753383 -0.724508 2.961309 50 1 0 8.489933 0.993872 3.125835 51 1 0 10.911739 0.461873 3.256225 52 1 0 10.871226 -0.284350 1.656999 53 1 0 10.605852 1.456120 1.830880 54 6 0 -6.932336 -0.245315 -0.089857 55 6 0 -7.744736 0.866745 -0.169329 56 16 0 -7.832043 -1.707860 -0.469250 57 6 0 -9.086201 0.527185 -0.532377 58 6 0 -9.289021 -0.807034 -0.715263 59 1 0 -9.869421 1.268381 -0.644050 60 1 0 -10.199120 -1.319677 -0.987663 61 6 0 -7.362751 2.280615 0.191605 62 6 0 -7.802439 2.649103 1.621127 63 1 0 -7.836558 2.966569 -0.519411 64 1 0 -6.285747 2.429999 0.097681 65 1 0 -7.531562 3.682814 1.857383 66 1 0 -8.885040 2.541790 1.738638 67 1 0 -7.321170 1.993900 2.352509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438831 0.0270645 0.0262107 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4256.1640056267 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81421347 A.U. after 18 cycles Convg = 0.6158D-08 -V/T = 2.0026 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208260 -0.000153230 0.000247012 2 6 -0.000439144 0.000330052 -0.000383774 3 6 0.000350770 0.000105637 0.000805524 4 6 0.000145284 0.000399434 -0.001230029 5 16 0.000736971 -0.000091749 0.000662920 6 1 0.000074702 -0.000265095 -0.000173005 7 6 0.000031650 0.000096028 -0.000007271 8 6 -0.000051194 0.000056481 -0.000030550 9 1 0.000040366 0.000063083 0.000000244 10 1 -0.000092770 -0.000099573 -0.000049424 11 1 -0.000003612 -0.000000923 0.000001974 12 1 0.000016019 -0.000015022 -0.000004347 13 1 0.000015463 -0.000040652 0.000044931 14 6 0.000034000 0.000103310 0.000027199 15 6 -0.000174105 -0.000142341 0.000043844 16 16 -0.000037243 -0.000260663 0.000091146 17 6 0.000099078 0.000120515 -0.000023568 18 1 0.000009306 -0.000001833 -0.000054275 19 6 0.000088991 -0.000086490 -0.000035586 20 6 -0.000052030 0.000240028 0.000119932 21 6 0.000048164 -0.000016102 -0.000096963 22 16 0.000073590 -0.000109173 -0.000118400 23 6 0.000005348 -0.000032194 -0.000041390 24 1 0.000007733 -0.000018506 0.000013166 25 6 0.000031340 -0.000082265 0.000073749 26 6 -0.000028439 0.000008884 -0.000219784 27 6 -0.000088725 0.000075090 0.000131236 28 16 -0.000015842 0.000044399 0.000172570 29 6 0.000105537 -0.000009420 0.000089406 30 1 0.000025495 0.000004660 -0.000006436 31 6 -0.000041314 -0.000049157 -0.000055860 32 1 0.000017252 -0.000025614 -0.000039027 33 6 -0.000007121 0.000009272 0.000060612 34 6 -0.000000588 -0.000005008 -0.000035507 35 1 -0.000073641 0.000032223 0.000009173 36 1 -0.000000292 -0.000013289 -0.000006607 37 1 -0.000017770 -0.000018281 0.000035186 38 1 -0.000001602 0.000010179 -0.000004080 39 1 -0.000007053 0.000003970 0.000005295 40 6 0.000033750 0.000071243 -0.000024056 41 6 -0.000020912 -0.000008899 0.000027796 42 1 0.000030103 -0.000023875 0.000005984 43 1 -0.000028501 0.000037141 0.000025154 44 1 0.000008345 -0.000002699 0.000001971 45 1 -0.000004164 0.000001793 -0.000040423 46 1 0.000001530 -0.000031888 -0.000000329 47 6 -0.000077738 -0.000009192 -0.000116357 48 6 0.000050928 0.000002053 -0.000012400 49 1 -0.000048734 -0.000012994 0.000021981 50 1 -0.000004053 -0.000002238 0.000018802 51 1 -0.000006688 -0.000003216 0.000012298 52 1 -0.000018717 -0.000005086 0.000011164 53 1 0.000030604 0.000016795 0.000013376 54 6 -0.000369575 -0.000097182 0.000626483 55 6 0.000855059 0.000331125 -0.000051922 56 16 0.000347674 -0.000487964 -0.000997746 57 6 0.000372954 -0.000230849 -0.000069635 58 6 -0.000742594 0.000889407 0.000766688 59 1 -0.000472159 0.000220446 0.000526296 60 1 0.000022337 -0.000123177 -0.000306487 61 6 -0.000170890 -0.001030195 -0.000457405 62 6 -0.000174643 -0.000032445 -0.000047573 63 1 -0.000504755 0.000141303 -0.000060416 64 1 0.000240384 0.000394066 0.000510880 65 1 0.000317346 0.000290300 0.000495080 66 1 -0.000621388 -0.000425399 -0.000481109 67 1 0.000338187 -0.000035040 -0.000417328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230029 RMS 0.000262456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001807942 RMS 0.000225366 Search for a local minimum. Step number 15 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 7.92D-01 RLast= 6.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00048 0.00174 0.00251 0.00252 0.00256 Eigenvalues --- 0.00373 0.00543 0.00580 0.00629 0.00638 Eigenvalues --- 0.00644 0.00998 0.01297 0.01308 0.01320 Eigenvalues --- 0.01341 0.01358 0.01375 0.01436 0.01474 Eigenvalues --- 0.01518 0.01645 0.01675 0.01678 0.01689 Eigenvalues --- 0.01717 0.01738 0.01780 0.01828 0.01879 Eigenvalues --- 0.01975 0.02027 0.02073 0.02078 0.02118 Eigenvalues --- 0.02144 0.02150 0.02168 0.02196 0.02214 Eigenvalues --- 0.02290 0.02319 0.02362 0.03556 0.03789 Eigenvalues --- 0.03951 0.04018 0.04029 0.04410 0.05331 Eigenvalues --- 0.05348 0.05368 0.05370 0.05414 0.05419 Eigenvalues --- 0.05422 0.05450 0.05473 0.05490 0.05492 Eigenvalues --- 0.05564 0.05642 0.05800 0.05876 0.09191 Eigenvalues --- 0.09372 0.09396 0.09528 0.09847 0.12743 Eigenvalues --- 0.12856 0.12867 0.12944 0.13149 0.13674 Eigenvalues --- 0.15530 0.15935 0.15988 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16013 0.16014 0.16025 0.16131 Eigenvalues --- 0.16392 0.20385 0.21943 0.21954 0.21979 Eigenvalues --- 0.22019 0.22602 0.22911 0.23461 0.23478 Eigenvalues --- 0.23590 0.23783 0.23915 0.24058 0.24828 Eigenvalues --- 0.24849 0.24946 0.24953 0.24971 0.24976 Eigenvalues --- 0.24986 0.24995 0.25001 0.25024 0.25097 Eigenvalues --- 0.25188 0.25650 0.26232 0.26735 0.28615 Eigenvalues --- 0.28623 0.28650 0.28999 0.29455 0.29456 Eigenvalues --- 0.29509 0.29590 0.29663 0.30011 0.30119 Eigenvalues --- 0.31034 0.31299 0.31337 0.31384 0.31388 Eigenvalues --- 0.31466 0.31846 0.31869 0.31902 0.32324 Eigenvalues --- 0.32647 0.33122 0.34043 0.34044 0.34143 Eigenvalues --- 0.34157 0.34162 0.34163 0.34407 0.34408 Eigenvalues --- 0.34411 0.34412 0.34417 0.34430 0.34455 Eigenvalues --- 0.34460 0.34488 0.34493 0.34508 0.34530 Eigenvalues --- 0.34576 0.34737 0.34746 0.34996 0.35558 Eigenvalues --- 0.35596 0.35604 0.35615 0.36128 0.36160 Eigenvalues --- 0.37002 0.37041 0.37186 0.37375 0.39608 Eigenvalues --- 0.39838 0.40333 0.40369 0.40515 0.43607 Eigenvalues --- 0.46372 0.46631 0.46641 0.47457 0.49266 Eigenvalues --- 0.49412 0.49624 0.50631 0.51564 0.57117 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60219269D-04. Quartic linear search produced a step of -0.35977. Iteration 1 RMS(Cart)= 0.07058600 RMS(Int)= 0.00285489 Iteration 2 RMS(Cart)= 0.00445287 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60988 -0.00027 0.00111 -0.00147 -0.00036 2.60952 R2 3.31626 0.00038 -0.00082 0.00394 0.00312 3.31938 R3 2.75135 0.00000 -0.00047 -0.00061 -0.00108 2.75027 R4 2.69273 0.00041 -0.00141 0.00322 0.00181 2.69454 R5 2.85168 0.00000 0.00046 -0.00086 -0.00040 2.85128 R6 2.59258 0.00027 0.00040 0.00061 0.00101 2.59359 R7 2.04744 -0.00011 0.00014 -0.00070 -0.00056 2.04688 R8 3.30968 -0.00085 0.00079 -0.00560 -0.00481 3.30487 R9 2.75662 -0.00058 0.00059 -0.00317 -0.00258 2.75403 R10 2.90757 0.00001 0.00021 -0.00010 0.00011 2.90768 R11 2.07052 -0.00004 -0.00015 -0.00002 -0.00017 2.07036 R12 2.06325 0.00013 0.00012 0.00025 0.00037 2.06362 R13 2.06634 0.00000 0.00003 -0.00002 0.00001 2.06635 R14 2.06590 0.00000 -0.00002 0.00003 0.00001 2.06591 R15 2.06511 -0.00006 -0.00009 -0.00009 -0.00018 2.06493 R16 2.59557 0.00010 0.00019 0.00089 0.00109 2.59666 R17 3.30593 -0.00005 0.00006 0.00027 0.00033 3.30626 R18 2.69327 -0.00007 -0.00016 -0.00063 -0.00080 2.69248 R19 2.04677 0.00003 -0.00006 0.00014 0.00008 2.04685 R20 3.31855 -0.00003 0.00002 0.00024 0.00026 3.31881 R21 2.60854 -0.00018 0.00019 -0.00045 -0.00025 2.60829 R22 2.85323 -0.00005 0.00010 -0.00024 -0.00014 2.85309 R23 2.75548 0.00000 -0.00025 -0.00015 -0.00040 2.75508 R24 2.59385 -0.00011 0.00013 -0.00011 0.00002 2.59386 R25 3.30732 0.00006 0.00007 0.00030 0.00037 3.30769 R26 2.69514 -0.00001 -0.00004 -0.00020 -0.00024 2.69490 R27 2.04695 -0.00001 0.00004 -0.00006 -0.00002 2.04694 R28 3.31677 0.00005 -0.00002 0.00017 0.00015 3.31692 R29 2.60664 0.00005 0.00015 -0.00017 -0.00002 2.60662 R30 2.85282 0.00003 0.00001 0.00012 0.00013 2.85295 R31 2.75784 0.00008 -0.00004 0.00019 0.00015 2.75799 R32 2.59166 0.00007 0.00007 0.00008 0.00015 2.59180 R33 3.31523 -0.00009 0.00005 -0.00046 -0.00041 3.31482 R34 2.70297 0.00003 0.00000 0.00006 0.00005 2.70302 R35 2.04722 0.00000 -0.00001 0.00002 0.00000 2.04722 R36 3.27662 -0.00001 0.00001 -0.00001 0.00000 3.27662 R37 2.58438 0.00001 -0.00008 0.00018 0.00009 2.58447 R38 2.85476 0.00004 -0.00006 0.00023 0.00016 2.85493 R39 2.03864 0.00000 -0.00006 0.00011 0.00006 2.03869 R40 2.90813 -0.00002 -0.00012 0.00017 0.00005 2.90818 R41 2.06084 0.00007 -0.00007 0.00021 0.00014 2.06099 R42 2.07070 0.00001 0.00000 0.00008 0.00009 2.07079 R43 2.06639 -0.00002 0.00001 -0.00008 -0.00007 2.06632 R44 2.06501 0.00001 0.00000 0.00004 0.00004 2.06504 R45 2.06569 -0.00001 0.00002 -0.00008 -0.00006 2.06563 R46 2.90784 -0.00002 0.00014 -0.00029 -0.00014 2.90769 R47 2.06121 -0.00003 -0.00009 0.00012 0.00003 2.06124 R48 2.07102 0.00000 -0.00010 0.00006 -0.00004 2.07098 R49 2.06637 -0.00001 0.00002 -0.00004 -0.00002 2.06635 R50 2.06522 -0.00002 -0.00006 0.00007 0.00001 2.06523 R51 2.06564 0.00000 0.00000 0.00001 0.00001 2.06565 R52 2.89062 -0.00006 0.00007 -0.00023 -0.00016 2.89046 R53 2.07237 0.00003 0.00001 0.00011 0.00012 2.07249 R54 2.07271 0.00000 -0.00002 -0.00006 -0.00008 2.07263 R55 2.06444 0.00001 -0.00001 0.00004 0.00003 2.06447 R56 2.06643 0.00001 0.00003 -0.00004 -0.00001 2.06642 R57 2.06648 -0.00001 0.00006 -0.00016 -0.00010 2.06637 R58 2.60685 0.00004 0.00059 0.00109 0.00166 2.60852 R59 3.32315 -0.00076 0.00147 -0.00782 -0.00635 3.31680 R60 2.70345 0.00029 -0.00049 0.00061 0.00012 2.70358 R61 2.85043 0.00084 -0.00123 0.00700 0.00577 2.85620 R62 3.27026 -0.00082 0.00149 -0.00737 -0.00587 3.26439 R63 2.57359 0.00043 -0.00058 0.00321 0.00264 2.57623 R64 2.04865 -0.00068 0.00004 -0.00266 -0.00262 2.04604 R65 2.03993 -0.00020 0.00027 -0.00110 -0.00083 2.03910 R66 2.91082 0.00002 0.00014 -0.00435 -0.00421 2.90660 R67 2.07058 -0.00028 0.00272 -0.00534 -0.00263 2.06796 R68 2.06238 -0.00043 0.00087 -0.00166 -0.00079 2.06159 R69 2.06815 -0.00058 0.00068 -0.00320 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0.00479 0.00432 0.00911 -0.01132 D112 -2.16647 0.00001 0.00477 0.00427 0.00905 -2.15742 D113 2.12492 -0.00001 0.00481 0.00400 0.00881 2.13373 D114 3.12535 0.00001 0.00112 -0.00269 -0.00157 3.12378 D115 -1.06501 0.00001 0.00113 -0.00283 -0.00170 -1.06671 D116 1.02829 0.00002 0.00113 -0.00266 -0.00153 1.02677 D117 -1.01564 -0.00001 0.00089 -0.00233 -0.00144 -1.01708 D118 1.07719 -0.00001 0.00091 -0.00248 -0.00157 1.07562 D119 -3.11270 0.00000 0.00090 -0.00230 -0.00140 -3.11410 D120 1.00934 -0.00001 0.00096 -0.00276 -0.00180 1.00754 D121 3.10217 -0.00001 0.00097 -0.00290 -0.00193 3.10023 D122 -1.08772 0.00000 0.00097 -0.00273 -0.00176 -1.08948 D123 3.13037 0.00002 0.00084 -0.00509 -0.00425 3.12613 D124 -1.06006 0.00001 0.00083 -0.00500 -0.00417 -1.06423 D125 1.03438 0.00000 0.00074 -0.00529 -0.00455 1.02983 D126 -1.01255 -0.00002 0.00035 -0.00465 -0.00430 -1.01685 D127 1.08020 -0.00002 0.00034 -0.00456 -0.00422 1.07598 D128 -3.10854 -0.00004 0.00025 -0.00485 -0.00460 -3.11314 D129 1.01256 -0.00001 0.00051 -0.00458 -0.00407 1.00849 D130 3.10531 -0.00002 0.00050 -0.00450 -0.00399 3.10132 D131 -1.08343 -0.00003 0.00041 -0.00478 -0.00437 -1.08780 D132 -3.13805 -0.00002 -0.00147 -0.00049 -0.00196 -3.14002 D133 -1.04895 -0.00002 -0.00144 -0.00078 -0.00222 -1.05117 D134 1.05669 -0.00002 -0.00149 -0.00085 -0.00233 1.05435 D135 -1.00009 0.00001 -0.00140 -0.00019 -0.00158 -1.00167 D136 1.08902 0.00000 -0.00137 -0.00047 -0.00184 1.08717 D137 -3.08853 0.00000 -0.00142 -0.00054 -0.00195 -3.09049 D138 1.00772 0.00000 -0.00141 -0.00022 -0.00163 1.00609 D139 3.09682 0.00000 -0.00138 -0.00051 -0.00189 3.09493 D140 -1.08073 -0.00001 -0.00143 -0.00057 -0.00200 -1.08273 D141 -3.13103 0.00000 -0.00767 0.01393 0.00625 -3.12478 D142 -0.08282 0.00029 0.00540 0.01804 0.02343 -0.05938 D143 0.00255 0.00020 0.00156 0.00488 0.00644 0.00900 D144 3.05076 0.00049 0.01463 0.00899 0.02363 3.07440 D145 3.12645 0.00006 0.00778 -0.01209 -0.00434 3.12212 D146 -0.00826 -0.00011 -0.00017 -0.00434 -0.00452 -0.01278 D147 0.00675 -0.00023 -0.00265 -0.00303 -0.00569 0.00106 D148 3.14138 -0.00009 -0.00233 -0.00258 -0.00492 3.13646 D149 -3.04677 -0.00031 -0.01460 -0.00637 -0.02095 -3.06772 D150 0.08787 -0.00018 -0.01428 -0.00591 -0.02018 0.06769 D151 -1.68592 -0.00002 -0.08964 -0.07726 -0.16691 -1.85283 D152 2.48905 -0.00051 -0.09405 -0.08206 -0.17608 2.31296 D153 0.44831 0.00014 -0.09050 -0.07496 -0.16550 0.28281 D154 1.35427 0.00016 -0.07566 -0.07326 -0.14891 1.20536 D155 -0.75394 -0.00033 -0.08007 -0.07806 -0.15809 -0.91203 D156 -2.79468 0.00032 -0.07651 -0.07096 -0.14750 -2.94218 D157 0.01207 -0.00002 -0.00132 0.00262 0.00130 0.01337 D158 -3.13907 -0.00002 0.00327 -0.00420 -0.00092 -3.13999 D159 -0.01298 0.00014 0.00248 -0.00031 0.00218 -0.01079 D160 3.13922 0.00014 -0.00262 0.00719 0.00457 -3.13939 D161 3.13561 0.00000 0.00214 -0.00076 0.00139 3.13701 D162 0.00463 0.00000 -0.00296 0.00675 0.00378 0.00841 D163 -3.12484 -0.00014 -0.02493 0.02463 -0.00030 -3.12513 D164 -1.02296 -0.00032 -0.02648 0.02019 -0.00630 -1.02926 D165 1.06361 -0.00012 -0.02423 0.02469 0.00047 1.06408 D166 -1.02092 0.00024 -0.01828 0.02637 0.00811 -1.01281 D167 1.08096 0.00006 -0.01983 0.02193 0.00211 1.08306 D168 -3.11566 0.00026 -0.01757 0.02643 0.00888 -3.10678 D169 1.00671 0.00014 -0.02290 0.02899 0.00608 1.01279 D170 3.10859 -0.00004 -0.02445 0.02454 0.00008 3.10866 D171 -1.08803 0.00016 -0.02219 0.02905 0.00685 -1.08118 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.471665 0.001800 NO RMS Displacement 0.071528 0.001200 NO Predicted change in Energy=-1.338517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002974 -0.217235 0.370252 2 6 0 -3.513717 -1.211532 1.181049 3 6 0 -4.935190 -1.290048 1.100957 4 6 0 -5.520819 -0.379721 0.257149 5 16 0 -4.287798 0.594087 -0.510889 6 1 0 -5.519113 -1.987866 1.688603 7 6 0 -2.715016 -2.102127 2.100556 8 6 0 -2.527695 -3.531453 1.562531 9 1 0 -3.231003 -2.149880 3.065846 10 1 0 -1.738387 -1.653951 2.295094 11 1 0 -1.971716 -4.142756 2.278673 12 1 0 -3.490826 -4.015796 1.381009 13 1 0 -1.974774 -3.528492 0.620037 14 6 0 -1.636072 0.238772 0.165885 15 6 0 -1.187181 1.532953 0.057602 16 16 0 -0.303024 -0.869729 -0.069267 17 6 0 0.206601 1.668282 -0.205273 18 1 0 -1.847616 2.382653 0.180232 19 6 0 0.837883 0.444780 -0.303287 20 6 0 2.234040 0.104450 -0.549174 21 6 0 2.729772 -0.827999 -1.426020 22 16 0 3.546359 0.808398 0.370620 23 6 0 4.145671 -0.994702 -1.392305 24 1 0 2.086680 -1.381534 -2.099324 25 6 0 4.742801 -0.168547 -0.463032 26 6 0 6.146863 0.006394 -0.105205 27 6 0 6.705330 0.005593 1.147467 28 16 0 7.374019 0.369195 -1.304967 29 6 0 8.110705 0.270674 1.172686 30 1 0 6.123108 -0.200654 2.037474 31 6 0 8.602679 0.478367 -0.086393 32 1 0 9.619898 0.682438 -0.382186 33 6 0 0.853334 3.016379 -0.414652 34 6 0 0.451578 3.668481 -1.749454 35 1 0 1.939206 2.922458 -0.375579 36 1 0 0.569813 3.677780 0.411773 37 1 0 0.924004 4.648682 -1.857387 38 1 0 0.761712 3.046555 -2.592768 39 1 0 -0.630633 3.806518 -1.817260 40 6 0 4.853824 -2.017105 -2.248142 41 6 0 4.565662 -3.463841 -1.810568 42 1 0 5.930302 -1.842902 -2.223559 43 1 0 4.542193 -1.885272 -3.290514 44 1 0 5.082235 -4.173833 -2.462280 45 1 0 4.905074 -3.633722 -0.785724 46 1 0 3.496543 -3.688231 -1.849115 47 6 0 8.914330 0.295438 2.451738 48 6 0 10.409819 0.566216 2.279233 49 1 0 8.776106 -0.662280 2.967934 50 1 0 8.483230 1.052664 3.117847 51 1 0 10.913753 0.565381 3.248533 52 1 0 10.884114 -0.198043 1.657382 53 1 0 10.588179 1.539172 1.813150 54 6 0 -6.934631 -0.242147 -0.068646 55 6 0 -7.737613 0.877446 -0.153191 56 16 0 -7.850039 -1.698970 -0.415528 57 6 0 -9.088018 0.542427 -0.486338 58 6 0 -9.302909 -0.794012 -0.648477 59 1 0 -9.868380 1.285287 -0.593424 60 1 0 -10.222050 -1.299844 -0.900770 61 6 0 -7.316944 2.295073 0.159551 62 6 0 -7.893437 2.805978 1.490869 63 1 0 -7.650611 2.948242 -0.652585 64 1 0 -6.228811 2.368334 0.187115 65 1 0 -7.582891 3.837530 1.676048 66 1 0 -8.986038 2.777962 1.485880 67 1 0 -7.547609 2.192340 2.326130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438308 0.0270485 0.0261273 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4255.0549303107 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81428948 A.U. after 13 cycles Convg = 0.6785D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020662 0.000186585 -0.000047121 2 6 0.000600262 -0.000024175 0.000215804 3 6 -0.000548962 0.000059058 -0.000011937 4 6 -0.000159017 0.000134560 0.000031221 5 16 -0.000546816 0.000232579 -0.000059273 6 1 0.000035214 -0.000032488 0.000020624 7 6 -0.000062546 -0.000058904 0.000044482 8 6 -0.000001718 0.000016317 -0.000005903 9 1 -0.000013420 0.000019768 0.000016350 10 1 -0.000033920 -0.000001981 -0.000014214 11 1 -0.000007570 0.000013178 0.000004140 12 1 0.000007684 -0.000013115 -0.000003886 13 1 0.000003540 -0.000002377 0.000014394 14 6 -0.000012132 -0.000245058 -0.000184505 15 6 0.000084147 0.000113085 0.000061330 16 16 0.000073930 0.000122046 -0.000079409 17 6 0.000039530 0.000030535 -0.000098783 18 1 0.000018063 0.000012483 0.000030858 19 6 -0.000019591 -0.000109423 0.000149259 20 6 -0.000024479 0.000094731 -0.000105328 21 6 0.000043632 -0.000069439 0.000093217 22 16 -0.000068903 -0.000042845 0.000134370 23 6 -0.000058460 0.000033859 -0.000041253 24 1 0.000015292 -0.000006826 0.000008305 25 6 0.000042866 0.000015912 -0.000017477 26 6 -0.000056021 0.000070968 0.000042263 27 6 -0.000003235 -0.000056245 -0.000082502 28 16 0.000065899 -0.000119660 -0.000082936 29 6 0.000023020 -0.000020545 -0.000004225 30 1 0.000005293 0.000003363 -0.000009082 31 6 -0.000056282 0.000077065 0.000070443 32 1 0.000009899 0.000006046 0.000035233 33 6 -0.000009666 -0.000008001 -0.000043817 34 6 -0.000028236 -0.000013283 0.000027049 35 1 0.000032705 0.000000195 0.000001322 36 1 0.000002988 0.000006835 -0.000008820 37 1 0.000000033 0.000002136 0.000000300 38 1 0.000002971 -0.000001176 0.000000465 39 1 0.000011386 -0.000002932 -0.000001769 40 6 0.000010757 0.000004463 -0.000045528 41 6 -0.000018173 -0.000003636 0.000028918 42 1 0.000017364 0.000003849 0.000027595 43 1 -0.000011072 0.000002872 0.000018633 44 1 0.000009771 0.000008210 0.000009198 45 1 0.000009066 -0.000007451 -0.000035136 46 1 -0.000010465 0.000008802 0.000021142 47 6 0.000026956 0.000016363 -0.000026197 48 6 -0.000021798 -0.000015547 0.000025718 49 1 -0.000006657 0.000008718 -0.000004044 50 1 0.000003986 -0.000007230 0.000013915 51 1 0.000001683 -0.000001176 -0.000005656 52 1 -0.000014260 0.000001628 0.000004850 53 1 -0.000000171 -0.000007235 -0.000013147 54 6 -0.000001999 -0.000531224 -0.000417178 55 6 -0.000250673 -0.001093192 0.000035901 56 16 -0.000395767 0.000595937 0.000665563 57 6 -0.000287433 0.000257437 0.000051203 58 6 0.000361685 -0.000476510 -0.001029122 59 1 0.000340421 0.000096517 0.000145648 60 1 0.000034865 0.000037602 0.000086850 61 6 -0.000339456 0.000821847 0.000997911 62 6 0.000152873 0.000047764 0.000135896 63 1 0.000491228 0.000201676 -0.000927464 64 1 0.000440440 -0.000014889 0.000178875 65 1 0.000095574 -0.000144940 -0.000269168 66 1 0.000061179 -0.000363732 0.000087914 67 1 -0.000086641 0.000130243 0.000137720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093192 RMS 0.000216153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001253805 RMS 0.000170226 Search for a local minimum. Step number 16 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 Trust test= 5.68D-01 RLast= 4.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00062 0.00233 0.00251 0.00252 0.00257 Eigenvalues --- 0.00373 0.00467 0.00588 0.00629 0.00638 Eigenvalues --- 0.00646 0.00995 0.01292 0.01302 0.01319 Eigenvalues --- 0.01344 0.01360 0.01374 0.01471 0.01497 Eigenvalues --- 0.01526 0.01657 0.01674 0.01678 0.01697 Eigenvalues --- 0.01717 0.01762 0.01797 0.01833 0.01891 Eigenvalues --- 0.01981 0.02028 0.02069 0.02076 0.02112 Eigenvalues --- 0.02129 0.02149 0.02158 0.02189 0.02214 Eigenvalues --- 0.02291 0.02325 0.02388 0.03539 0.03791 Eigenvalues --- 0.03943 0.04017 0.04030 0.04359 0.05332 Eigenvalues --- 0.05348 0.05368 0.05369 0.05417 0.05419 Eigenvalues --- 0.05423 0.05451 0.05473 0.05491 0.05492 Eigenvalues --- 0.05564 0.05649 0.05789 0.05830 0.09178 Eigenvalues --- 0.09380 0.09393 0.09533 0.09842 0.12816 Eigenvalues --- 0.12862 0.12867 0.12948 0.13146 0.13652 Eigenvalues --- 0.15753 0.15939 0.15989 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16008 0.16012 0.16018 0.16030 0.16130 Eigenvalues --- 0.16518 0.20588 0.21940 0.21950 0.21977 Eigenvalues --- 0.22023 0.22414 0.22866 0.23461 0.23480 Eigenvalues --- 0.23590 0.23777 0.23814 0.24212 0.24820 Eigenvalues --- 0.24844 0.24949 0.24952 0.24971 0.24978 Eigenvalues --- 0.24985 0.24993 0.25004 0.25022 0.25116 Eigenvalues --- 0.25235 0.25536 0.26086 0.27031 0.28616 Eigenvalues --- 0.28623 0.28650 0.28995 0.29454 0.29457 Eigenvalues --- 0.29508 0.29591 0.29665 0.30009 0.30123 Eigenvalues --- 0.31082 0.31297 0.31337 0.31385 0.31389 Eigenvalues --- 0.31466 0.31861 0.31868 0.31913 0.32349 Eigenvalues --- 0.33040 0.33698 0.34043 0.34044 0.34107 Eigenvalues --- 0.34148 0.34162 0.34163 0.34407 0.34408 Eigenvalues --- 0.34411 0.34413 0.34417 0.34430 0.34455 Eigenvalues --- 0.34460 0.34489 0.34493 0.34508 0.34530 Eigenvalues --- 0.34575 0.34738 0.34746 0.35039 0.35595 Eigenvalues --- 0.35601 0.35604 0.35615 0.36144 0.36266 Eigenvalues --- 0.37002 0.37109 0.37187 0.37396 0.39782 Eigenvalues --- 0.39842 0.40335 0.40451 0.40593 0.42429 Eigenvalues --- 0.46402 0.46618 0.46720 0.47457 0.49267 Eigenvalues --- 0.49396 0.49604 0.50631 0.51535 0.59324 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.67585847D-05. Quartic linear search produced a step of -0.26549. Iteration 1 RMS(Cart)= 0.04586084 RMS(Int)= 0.00055019 Iteration 2 RMS(Cart)= 0.00109055 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60952 0.00013 0.00010 0.00023 0.00033 2.60984 R2 3.31938 -0.00023 -0.00083 0.00050 -0.00033 3.31905 R3 2.75027 -0.00005 0.00029 -0.00022 0.00007 2.75034 R4 2.69454 -0.00041 -0.00048 0.00039 -0.00009 2.69446 R5 2.85128 0.00013 0.00011 0.00016 0.00026 2.85154 R6 2.59359 0.00020 -0.00027 -0.00021 -0.00048 2.59311 R7 2.04688 0.00003 0.00015 -0.00010 0.00005 2.04693 R8 3.30487 0.00025 0.00128 -0.00132 -0.00004 3.30483 R9 2.75403 0.00055 0.00069 0.00115 0.00183 2.75587 R10 2.90768 0.00002 -0.00003 0.00013 0.00010 2.90779 R11 2.07036 -0.00001 0.00004 -0.00008 -0.00004 2.07032 R12 2.06362 0.00004 -0.00010 0.00017 0.00007 2.06369 R13 2.06635 0.00001 0.00000 0.00001 0.00001 2.06636 R14 2.06591 0.00000 0.00000 0.00001 0.00000 2.06592 R15 2.06493 -0.00001 0.00005 -0.00008 -0.00003 2.06490 R16 2.59666 -0.00012 -0.00029 0.00017 -0.00012 2.59654 R17 3.30626 -0.00007 -0.00009 -0.00004 -0.00013 3.30613 R18 2.69248 0.00006 0.00021 -0.00017 0.00004 2.69252 R19 2.04685 -0.00001 -0.00002 -0.00001 -0.00003 2.04682 R20 3.31881 -0.00007 -0.00007 -0.00002 -0.00009 3.31872 R21 2.60829 0.00012 0.00007 0.00007 0.00014 2.60843 R22 2.85309 0.00003 0.00004 0.00003 0.00006 2.85315 R23 2.75508 0.00005 0.00011 -0.00010 0.00000 2.75508 R24 2.59386 -0.00005 0.00000 -0.00001 -0.00001 2.59386 R25 3.30769 0.00003 -0.00010 0.00018 0.00008 3.30778 R26 2.69490 0.00004 0.00006 -0.00003 0.00003 2.69493 R27 2.04694 0.00001 0.00000 0.00001 0.00002 2.04695 R28 3.31692 0.00001 -0.00004 0.00006 0.00002 3.31694 R29 2.60662 0.00003 0.00001 0.00001 0.00002 2.60664 R30 2.85295 0.00002 -0.00003 0.00003 -0.00001 2.85295 R31 2.75799 0.00004 -0.00004 0.00005 0.00001 2.75800 R32 2.59180 0.00000 -0.00004 0.00008 0.00004 2.59184 R33 3.31482 -0.00002 0.00011 -0.00017 -0.00006 3.31476 R34 2.70302 -0.00002 -0.00001 -0.00003 -0.00005 2.70298 R35 2.04722 -0.00001 0.00000 -0.00001 -0.00001 2.04721 R36 3.27662 0.00000 0.00000 0.00001 0.00001 3.27662 R37 2.58447 -0.00001 -0.00002 0.00000 -0.00002 2.58445 R38 2.85493 0.00000 -0.00004 0.00003 -0.00001 2.85491 R39 2.03869 -0.00003 -0.00002 -0.00003 -0.00005 2.03865 R40 2.90818 -0.00003 -0.00001 -0.00008 -0.00009 2.90809 R41 2.06099 -0.00003 -0.00004 -0.00001 -0.00005 2.06093 R42 2.07079 -0.00001 -0.00002 0.00002 0.00000 2.07079 R43 2.06632 0.00000 0.00002 -0.00003 -0.00001 2.06631 R44 2.06504 0.00000 -0.00001 0.00001 0.00000 2.06504 R45 2.06563 0.00001 0.00002 0.00000 0.00001 2.06564 R46 2.90769 0.00002 0.00004 0.00002 0.00006 2.90775 R47 2.06124 -0.00003 -0.00001 -0.00003 -0.00004 2.06120 R48 2.07098 -0.00001 0.00001 -0.00005 -0.00004 2.07095 R49 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R50 2.06523 -0.00002 0.00000 -0.00004 -0.00005 2.06518 R51 2.06565 0.00000 0.00000 0.00000 -0.00001 2.06564 R52 2.89046 0.00002 0.00004 -0.00001 0.00003 2.89049 R53 2.07249 0.00000 -0.00003 0.00003 0.00000 2.07250 R54 2.07263 0.00001 0.00002 -0.00002 0.00001 2.07263 R55 2.06447 0.00000 -0.00001 0.00000 0.00000 2.06447 R56 2.06642 0.00001 0.00000 0.00002 0.00002 2.06644 R57 2.06637 0.00001 0.00003 0.00000 0.00003 2.06640 R58 2.60852 0.00074 -0.00044 -0.00008 -0.00052 2.60800 R59 3.31680 0.00052 0.00169 -0.00082 0.00087 3.31766 R60 2.70358 -0.00002 -0.00003 0.00015 0.00011 2.70369 R61 2.85620 -0.00077 -0.00153 -0.00038 -0.00191 2.85429 R62 3.26439 0.00037 0.00156 -0.00059 0.00097 3.26535 R63 2.57623 -0.00071 -0.00070 0.00005 -0.00065 2.57558 R64 2.04604 0.00021 0.00070 -0.00026 0.00043 2.04647 R65 2.03910 0.00009 0.00022 -0.00004 0.00018 2.03928 R66 2.90660 0.00039 0.00112 0.00008 0.00119 2.90780 R67 2.06796 0.00105 0.00070 0.00090 0.00160 2.06955 R68 2.06159 -0.00048 0.00021 -0.00093 -0.00072 2.06087 R69 2.06563 0.00029 0.00067 -0.00015 0.00052 2.06615 R70 2.06542 0.00010 0.00063 -0.00044 0.00019 2.06561 R71 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3.10047 D131 -1.08780 -0.00001 0.00116 -0.00207 -0.00091 -1.08870 D132 -3.14002 0.00000 0.00052 -0.00113 -0.00061 -3.14062 D133 -1.05117 0.00000 0.00059 -0.00116 -0.00056 -1.05174 D134 1.05435 0.00000 0.00062 -0.00118 -0.00056 1.05379 D135 -1.00167 0.00000 0.00042 -0.00096 -0.00054 -1.00221 D136 1.08717 0.00000 0.00049 -0.00099 -0.00050 1.08667 D137 -3.09049 0.00001 0.00052 -0.00102 -0.00050 -3.09098 D138 1.00609 -0.00001 0.00043 -0.00104 -0.00061 1.00548 D139 3.09493 -0.00001 0.00050 -0.00107 -0.00057 3.09436 D140 -1.08273 0.00000 0.00053 -0.00110 -0.00057 -1.08329 D141 -3.12478 -0.00018 -0.00166 -0.00364 -0.00531 -3.13009 D142 -0.05938 -0.00007 -0.00622 0.00408 -0.00212 -0.06150 D143 0.00900 -0.00008 -0.00171 0.00001 -0.00171 0.00729 D144 3.07440 0.00003 -0.00627 0.00773 0.00149 3.07588 D145 3.12212 0.00019 0.00115 0.00513 0.00629 3.12840 D146 -0.01278 0.00009 0.00120 0.00199 0.00320 -0.00958 D147 0.00106 0.00002 0.00151 -0.00277 -0.00126 -0.00021 D148 3.13646 0.00006 0.00131 -0.00127 0.00003 3.13649 D149 -3.06772 -0.00017 0.00556 -0.00994 -0.00435 -3.07207 D150 0.06769 -0.00013 0.00536 -0.00844 -0.00306 0.06463 D151 -1.85283 0.00002 0.04431 -0.00472 0.03959 -1.81324 D152 2.31296 -0.00008 0.04675 -0.00828 0.03847 2.35143 D153 0.28281 -0.00009 0.04394 -0.00544 0.03851 0.32132 D154 1.20536 0.00019 0.03953 0.00359 0.04311 1.24847 D155 -0.91203 0.00008 0.04197 0.00003 0.04199 -0.87004 D156 -2.94218 0.00008 0.03916 0.00287 0.04203 -2.90014 D157 0.01337 -0.00007 -0.00034 -0.00356 -0.00391 0.00946 D158 -3.13999 -0.00002 0.00024 -0.00046 -0.00022 -3.14021 D159 -0.01079 0.00004 -0.00058 0.00426 0.00368 -0.00711 D160 -3.13939 -0.00001 -0.00121 0.00083 -0.00039 -3.13978 D161 3.13701 0.00000 -0.00037 0.00274 0.00238 3.13939 D162 0.00841 -0.00005 -0.00100 -0.00069 -0.00169 0.00672 D163 -3.12513 -0.00011 0.00008 -0.00353 -0.00345 -3.12859 D164 -1.02926 -0.00007 0.00167 -0.00449 -0.00282 -1.03208 D165 1.06408 -0.00006 -0.00013 -0.00324 -0.00336 1.06072 D166 -1.01281 0.00007 -0.00215 -0.00034 -0.00249 -1.01530 D167 1.08306 0.00011 -0.00056 -0.00130 -0.00186 1.08121 D168 -3.10678 0.00011 -0.00236 -0.00004 -0.00241 -3.10919 D169 1.01279 -0.00002 -0.00161 -0.00075 -0.00237 1.01042 D170 3.10866 0.00002 -0.00002 -0.00171 -0.00173 3.10693 D171 -1.08118 0.00002 -0.00182 -0.00046 -0.00228 -1.08346 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.276307 0.001800 NO RMS Displacement 0.045965 0.001200 NO Predicted change in Energy=-3.414552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.003393 0.207124 0.363154 2 6 0 3.514593 1.186405 1.192031 3 6 0 4.936236 1.264248 1.115194 4 6 0 5.521475 0.366071 0.258605 5 16 0 4.288077 -0.590173 -0.530558 6 1 0 5.521126 1.950805 1.715062 7 6 0 2.715857 2.062910 2.125172 8 6 0 2.530185 3.500780 1.609654 9 1 0 3.231326 2.095146 3.091357 10 1 0 1.738714 1.612552 2.312153 11 1 0 1.974611 4.101401 2.335097 12 1 0 3.493973 3.986775 1.436197 13 1 0 1.977699 3.513357 0.667002 14 6 0 1.636357 -0.244296 0.149462 15 6 0 1.187777 -1.535728 0.011854 16 16 0 0.303517 0.869014 -0.062490 17 6 0 -0.206422 -1.665533 -0.251709 18 1 0 1.848659 -2.387709 0.114480 19 6 0 -0.838324 -0.440241 -0.319901 20 6 0 -2.234938 -0.094301 -0.555147 21 6 0 -2.731957 0.858525 -1.409050 22 16 0 -3.545968 -0.820145 0.349425 23 6 0 -4.147757 1.024785 -1.368900 24 1 0 -2.089862 1.427396 -2.070430 25 6 0 -4.743392 0.177664 -0.457703 26 6 0 -6.146845 -0.004565 -0.101102 27 6 0 -6.702748 -0.033640 1.152398 28 16 0 -7.376832 -0.337059 -1.306684 29 6 0 -8.108481 -0.296994 1.174083 30 1 0 -6.118459 0.150183 2.045951 31 6 0 -8.603389 -0.472912 -0.088669 32 1 0 -9.621545 -0.667937 -0.387242 33 6 0 -0.853139 -3.008785 -0.490454 34 6 0 -0.452268 -3.631048 -1.839634 35 1 0 -1.938967 -2.915899 -0.448565 36 1 0 -0.568970 -3.688325 0.320895 37 1 0 -0.924949 -4.608513 -1.969077 38 1 0 -0.762785 -2.990439 -2.668700 39 1 0 0.629877 -3.767763 -1.911173 40 6 0 -4.857064 2.067692 -2.198638 41 6 0 -4.570846 3.503057 -1.723815 42 1 0 -5.933323 1.891708 -2.178328 43 1 0 -4.545391 1.963094 -3.244062 44 1 0 -5.087772 4.229025 -2.357397 45 1 0 -4.911311 3.645801 -0.695213 46 1 0 -3.501987 3.729704 -1.755659 47 6 0 -8.909428 -0.351643 2.453878 48 6 0 -10.405496 -0.617336 2.278354 49 1 0 -8.769481 0.593447 2.992403 50 1 0 -8.477356 -1.124731 3.100869 51 1 0 -10.907166 -0.639804 3.248565 52 1 0 -10.880855 0.162026 1.676358 53 1 0 -10.585449 -1.578621 1.789197 54 6 0 6.935869 0.231992 -0.070443 55 6 0 7.748553 -0.881916 -0.128825 56 16 0 7.834824 1.687060 -0.466553 57 6 0 9.092805 -0.544823 -0.484275 58 6 0 9.293193 0.787543 -0.689812 59 1 0 9.880015 -1.282762 -0.576542 60 1 0 10.205319 1.293995 -0.965626 61 6 0 7.343932 -2.293213 0.226001 62 6 0 7.888730 -2.740688 1.593730 63 1 0 7.713075 -2.971656 -0.550417 64 1 0 6.257263 -2.385307 0.224563 65 1 0 7.588461 -3.769072 1.812134 66 1 0 8.980513 -2.695144 1.621068 67 1 0 7.508320 -2.098690 2.391892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438433 0.0270378 0.0261424 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.9266139183 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81431895 A.U. after 18 cycles Convg = 0.6252D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044180 0.000180590 -0.000039108 2 6 0.000306399 0.000022281 0.000130104 3 6 -0.000282546 -0.000178220 -0.000094511 4 6 -0.000077887 0.000348952 0.000044459 5 16 -0.000185208 -0.000147712 -0.000095938 6 1 0.000000570 0.000012970 0.000030280 7 6 -0.000035154 -0.000046933 0.000032976 8 6 0.000008055 0.000005707 -0.000005429 9 1 -0.000006750 0.000009342 0.000012727 10 1 -0.000000279 0.000018688 -0.000010759 11 1 -0.000006381 0.000005996 -0.000002651 12 1 0.000004714 -0.000007169 -0.000000873 13 1 0.000000131 -0.000005388 0.000004348 14 6 0.000075546 0.000054515 -0.000196612 15 6 0.000025329 -0.000026281 0.000063037 16 16 -0.000090887 -0.000158148 0.000067743 17 6 -0.000018461 -0.000038317 -0.000027440 18 1 0.000000775 -0.000015949 0.000031593 19 6 0.000087197 0.000116240 -0.000002379 20 6 0.000025921 0.000103900 -0.000232413 21 6 0.000004806 -0.000059616 0.000072724 22 16 -0.000058463 -0.000051519 0.000277253 23 6 -0.000037751 0.000016861 0.000031339 24 1 0.000000690 -0.000000071 0.000018128 25 6 0.000054456 0.000039519 -0.000149118 26 6 -0.000008495 0.000034439 -0.000005250 27 6 0.000019663 -0.000037258 -0.000038143 28 16 0.000010508 -0.000061036 -0.000035095 29 6 -0.000010582 -0.000016103 -0.000022120 30 1 0.000003967 0.000002140 -0.000008171 31 6 -0.000020511 0.000041295 0.000021166 32 1 0.000002525 0.000000778 0.000016930 33 6 -0.000003872 -0.000044636 -0.000013260 34 6 -0.000020627 0.000002063 0.000041799 35 1 0.000008367 -0.000001526 0.000012371 36 1 -0.000000682 0.000005041 -0.000016453 37 1 0.000003750 0.000005527 -0.000009157 38 1 0.000007509 -0.000000343 0.000000501 39 1 0.000008567 -0.000000914 -0.000000748 40 6 -0.000032134 -0.000019541 0.000035122 41 6 -0.000008955 0.000020625 -0.000012448 42 1 0.000011905 0.000017793 0.000012854 43 1 0.000013532 -0.000023939 0.000001131 44 1 -0.000001043 0.000004174 0.000011790 45 1 0.000002490 -0.000001331 0.000010392 46 1 -0.000002961 0.000007215 0.000007317 47 6 0.000022974 0.000015235 0.000020290 48 6 -0.000016724 -0.000014919 0.000001726 49 1 0.000003441 0.000010406 -0.000006041 50 1 0.000003922 0.000003266 0.000009166 51 1 -0.000000591 0.000002037 -0.000001848 52 1 0.000001001 -0.000001261 0.000002459 53 1 -0.000012483 -0.000007761 -0.000004071 54 6 0.000010704 -0.000423651 -0.000125688 55 6 -0.000025630 -0.000499331 0.000024389 56 16 -0.000149191 0.000449628 0.000233817 57 6 -0.000136202 0.000238782 -0.000051998 58 6 0.000161227 -0.000374293 -0.000348534 59 1 0.000141530 0.000080057 0.000052010 60 1 0.000014698 -0.000012288 0.000067169 61 6 -0.000019099 0.000503092 0.000516045 62 6 0.000046061 0.000006263 -0.000027189 63 1 0.000184769 0.000019153 -0.000376262 64 1 -0.000061978 -0.000022806 0.000059581 65 1 0.000051159 -0.000056825 -0.000133588 66 1 0.000037187 -0.000110221 0.000067453 67 1 -0.000078697 0.000060732 0.000051106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516045 RMS 0.000115555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000401150 RMS 0.000061746 Search for a local minimum. Step number 17 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 Trust test= 8.63D-01 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00251 0.00252 0.00256 0.00320 Eigenvalues --- 0.00373 0.00469 0.00587 0.00630 0.00638 Eigenvalues --- 0.00643 0.01008 0.01249 0.01299 0.01314 Eigenvalues --- 0.01352 0.01365 0.01385 0.01411 0.01473 Eigenvalues --- 0.01578 0.01652 0.01674 0.01679 0.01692 Eigenvalues --- 0.01746 0.01747 0.01783 0.01827 0.01915 Eigenvalues --- 0.01981 0.02027 0.02071 0.02079 0.02112 Eigenvalues --- 0.02142 0.02150 0.02167 0.02198 0.02220 Eigenvalues --- 0.02292 0.02380 0.02684 0.03557 0.03791 Eigenvalues --- 0.03951 0.04018 0.04038 0.04227 0.05331 Eigenvalues --- 0.05349 0.05369 0.05370 0.05417 0.05419 Eigenvalues --- 0.05424 0.05451 0.05473 0.05492 0.05493 Eigenvalues --- 0.05564 0.05638 0.05774 0.05827 0.09301 Eigenvalues --- 0.09380 0.09392 0.09532 0.09844 0.12802 Eigenvalues --- 0.12859 0.12872 0.12946 0.13148 0.13874 Eigenvalues --- 0.15607 0.15946 0.15962 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16009 0.16012 0.16013 0.16021 0.16133 Eigenvalues --- 0.16138 0.20928 0.21869 0.21957 0.21979 Eigenvalues --- 0.22018 0.22059 0.22826 0.23463 0.23510 Eigenvalues --- 0.23595 0.23785 0.23794 0.24244 0.24808 Eigenvalues --- 0.24853 0.24947 0.24957 0.24968 0.24974 Eigenvalues --- 0.24984 0.24992 0.25003 0.25048 0.25123 Eigenvalues --- 0.25253 0.25563 0.25923 0.27007 0.28615 Eigenvalues --- 0.28624 0.28651 0.29022 0.29450 0.29458 Eigenvalues --- 0.29507 0.29589 0.29664 0.30015 0.30128 Eigenvalues --- 0.31135 0.31299 0.31337 0.31385 0.31389 Eigenvalues --- 0.31464 0.31819 0.31863 0.31907 0.32341 Eigenvalues --- 0.32857 0.33366 0.34044 0.34045 0.34126 Eigenvalues --- 0.34150 0.34162 0.34163 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34417 0.34430 0.34455 Eigenvalues --- 0.34460 0.34489 0.34493 0.34507 0.34530 Eigenvalues --- 0.34574 0.34737 0.34747 0.35016 0.35595 Eigenvalues --- 0.35604 0.35611 0.35617 0.36143 0.36382 Eigenvalues --- 0.36999 0.37056 0.37193 0.37377 0.39584 Eigenvalues --- 0.39839 0.40151 0.40335 0.40464 0.43172 Eigenvalues --- 0.46399 0.46611 0.46735 0.47457 0.49053 Eigenvalues --- 0.49374 0.49594 0.50631 0.51662 0.56544 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.96962867D-05. Quartic linear search produced a step of -0.08621. Iteration 1 RMS(Cart)= 0.01687371 RMS(Int)= 0.00004755 Iteration 2 RMS(Cart)= 0.00010270 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60984 0.00007 -0.00003 0.00006 0.00003 2.60987 R2 3.31905 -0.00013 0.00003 -0.00057 -0.00054 3.31851 R3 2.75034 -0.00003 -0.00001 -0.00004 -0.00005 2.75029 R4 2.69446 -0.00026 0.00001 -0.00083 -0.00082 2.69363 R5 2.85154 0.00005 -0.00002 0.00020 0.00018 2.85172 R6 2.59311 0.00007 0.00004 0.00032 0.00036 2.59346 R7 2.04693 0.00003 0.00000 0.00007 0.00006 2.04699 R8 3.30483 0.00010 0.00000 0.00057 0.00057 3.30541 R9 2.75587 0.00016 -0.00016 0.00034 0.00018 2.75605 R10 2.90779 0.00000 -0.00001 0.00001 0.00000 2.90779 R11 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R12 2.06369 0.00000 -0.00001 0.00004 0.00003 2.06372 R13 2.06636 0.00000 0.00000 0.00001 0.00001 2.06637 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06490 -0.00001 0.00000 -0.00002 -0.00002 2.06489 R16 2.59654 -0.00007 0.00001 -0.00022 -0.00021 2.59632 R17 3.30613 -0.00002 0.00001 -0.00013 -0.00012 3.30600 R18 2.69252 0.00004 0.00000 0.00012 0.00012 2.69263 R19 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R20 3.31872 -0.00006 0.00001 -0.00024 -0.00024 3.31849 R21 2.60843 0.00007 -0.00001 0.00014 0.00013 2.60856 R22 2.85315 0.00000 -0.00001 0.00001 0.00001 2.85316 R23 2.75508 0.00003 0.00000 0.00013 0.00013 2.75521 R24 2.59386 -0.00002 0.00000 -0.00010 -0.00010 2.59376 R25 3.30778 -0.00001 -0.00001 0.00000 -0.00001 3.30776 R26 2.69493 0.00002 0.00000 0.00009 0.00008 2.69501 R27 2.04695 0.00001 0.00000 0.00001 0.00001 2.04696 R28 3.31694 0.00001 0.00000 0.00004 0.00004 3.31698 R29 2.60664 0.00002 0.00000 0.00007 0.00007 2.60671 R30 2.85295 0.00002 0.00000 0.00005 0.00005 2.85299 R31 2.75800 0.00002 0.00000 0.00011 0.00011 2.75811 R32 2.59184 -0.00001 0.00000 -0.00001 -0.00001 2.59183 R33 3.31476 0.00000 0.00001 -0.00003 -0.00003 3.31473 R34 2.70298 0.00000 0.00000 -0.00002 -0.00001 2.70296 R35 2.04721 -0.00001 0.00000 -0.00002 -0.00002 2.04719 R36 3.27662 0.00000 0.00000 0.00000 0.00000 3.27662 R37 2.58445 0.00000 0.00000 0.00000 0.00000 2.58446 R38 2.85491 -0.00001 0.00000 0.00001 0.00001 2.85493 R39 2.03865 -0.00001 0.00000 -0.00004 -0.00004 2.03861 R40 2.90809 -0.00002 0.00001 -0.00011 -0.00010 2.90799 R41 2.06093 -0.00001 0.00000 -0.00003 -0.00002 2.06091 R42 2.07079 0.00000 0.00000 -0.00002 -0.00002 2.07077 R43 2.06631 0.00001 0.00000 0.00000 0.00000 2.06631 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06564 0.00001 0.00000 0.00003 0.00003 2.06567 R46 2.90775 0.00002 -0.00001 0.00007 0.00007 2.90782 R47 2.06120 -0.00002 0.00000 -0.00008 -0.00007 2.06113 R48 2.07095 -0.00001 0.00000 -0.00002 -0.00002 2.07093 R49 2.06635 0.00001 0.00000 0.00001 0.00001 2.06636 R50 2.06518 0.00000 0.00000 -0.00002 -0.00001 2.06517 R51 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R52 2.89049 0.00003 0.00000 0.00007 0.00007 2.89056 R53 2.07250 -0.00001 0.00000 -0.00001 -0.00001 2.07249 R54 2.07263 0.00000 0.00000 0.00000 0.00000 2.07263 R55 2.06447 0.00000 0.00000 -0.00001 -0.00001 2.06446 R56 2.06644 0.00000 0.00000 0.00001 0.00001 2.06645 R57 2.06640 0.00000 0.00000 0.00002 0.00001 2.06641 R58 2.60800 0.00012 0.00004 0.00025 0.00030 2.60830 R59 3.31766 0.00028 -0.00007 0.00159 0.00152 3.31918 R60 2.70369 -0.00002 -0.00001 -0.00005 -0.00006 2.70363 R61 2.85429 -0.00040 0.00016 -0.00187 -0.00170 2.85258 R62 3.26535 0.00021 -0.00008 0.00084 0.00075 3.26611 R63 2.57558 -0.00029 0.00006 -0.00095 -0.00090 2.57468 R64 2.04647 0.00008 -0.00004 0.00025 0.00022 2.04668 R65 2.03928 0.00004 -0.00002 0.00010 0.00008 2.03936 R66 2.90780 0.00009 -0.00010 0.00051 0.00040 2.90820 R67 2.06955 0.00040 -0.00014 0.00143 0.00129 2.07085 R68 2.06087 0.00003 0.00006 -0.00012 -0.00006 2.06081 R69 2.06615 0.00013 -0.00005 0.00040 0.00035 2.06650 R70 2.06561 0.00006 -0.00002 0.00014 0.00013 2.06574 R71 2.06485 0.00007 -0.00001 0.00007 0.00006 2.06492 A1 1.93535 0.00003 0.00000 0.00024 0.00024 1.93559 A2 2.28593 0.00002 -0.00003 0.00007 0.00003 2.28597 A3 2.06181 -0.00006 0.00003 -0.00033 -0.00030 2.06151 A4 1.95565 0.00002 0.00000 0.00004 0.00003 1.95569 A5 2.19825 -0.00003 -0.00001 -0.00032 -0.00033 2.19793 A6 2.12866 0.00001 0.00001 0.00026 0.00027 2.12893 A7 2.00770 0.00001 0.00002 0.00013 0.00015 2.00786 A8 2.14497 -0.00001 -0.00007 -0.00008 -0.00015 2.14482 A9 2.12973 0.00000 0.00006 -0.00002 0.00004 2.12977 A10 1.91643 -0.00003 -0.00003 -0.00022 -0.00024 1.91619 A11 2.23276 -0.00004 -0.00007 -0.00024 -0.00031 2.23245 A12 2.13167 0.00007 0.00013 0.00059 0.00072 2.13239 A13 1.60884 -0.00004 0.00002 -0.00013 -0.00011 1.60873 A14 1.98174 -0.00002 0.00002 -0.00006 -0.00004 1.98171 A15 1.88958 0.00002 0.00000 0.00018 0.00017 1.88975 A16 1.91767 0.00000 -0.00002 -0.00018 -0.00020 1.91747 A17 1.90153 -0.00001 0.00002 -0.00012 -0.00010 1.90143 A18 1.91214 0.00001 -0.00001 0.00004 0.00003 1.91217 A19 1.85681 0.00001 0.00000 0.00016 0.00016 1.85697 A20 1.93084 0.00001 -0.00001 0.00008 0.00007 1.93091 A21 1.94141 -0.00001 0.00002 -0.00011 -0.00009 1.94132 A22 1.93991 0.00000 -0.00001 0.00007 0.00006 1.93997 A23 1.88494 0.00000 0.00000 0.00000 0.00000 1.88494 A24 1.88506 -0.00001 0.00000 -0.00006 -0.00006 1.88499 A25 1.87943 0.00001 0.00000 0.00002 0.00002 1.87945 A26 2.23049 0.00004 0.00001 0.00031 0.00033 2.23081 A27 2.13647 -0.00009 0.00000 -0.00052 -0.00052 2.13594 A28 1.91479 0.00005 0.00000 0.00026 0.00026 1.91505 A29 2.00822 -0.00002 0.00000 -0.00014 -0.00014 2.00807 A30 2.13013 -0.00001 0.00001 -0.00013 -0.00011 2.13001 A31 2.14470 0.00004 -0.00001 0.00028 0.00027 2.14497 A32 1.60949 -0.00001 0.00000 -0.00011 -0.00012 1.60937 A33 1.95651 -0.00003 0.00001 -0.00012 -0.00011 1.95640 A34 2.12873 -0.00001 0.00000 0.00001 0.00001 2.12874 A35 2.19672 0.00003 -0.00001 0.00004 0.00003 2.19675 A36 1.93573 0.00001 0.00000 0.00014 0.00014 1.93587 A37 2.05963 -0.00010 0.00003 -0.00027 -0.00025 2.05938 A38 2.28782 0.00009 -0.00003 0.00013 0.00010 2.28793 A39 2.22934 -0.00004 0.00002 -0.00022 -0.00020 2.22914 A40 2.13615 0.00004 -0.00002 0.00005 0.00003 2.13617 A41 1.91573 0.00000 0.00000 -0.00002 -0.00002 1.91571 A42 2.00744 0.00002 0.00000 0.00007 0.00006 2.00750 A43 2.12912 -0.00001 0.00001 -0.00011 -0.00010 2.12901 A44 2.14654 -0.00001 0.00000 0.00001 0.00001 2.14655 A45 1.60840 0.00000 0.00000 -0.00001 -0.00001 1.60839 A46 1.95595 -0.00003 0.00000 -0.00009 -0.00009 1.95585 A47 2.13117 -0.00002 0.00000 -0.00006 -0.00006 2.13111 A48 2.19496 0.00005 0.00000 0.00019 0.00020 2.19516 A49 1.93724 0.00000 0.00000 0.00000 0.00000 1.93723 A50 2.06312 -0.00001 -0.00001 -0.00004 -0.00005 2.06307 A51 2.28277 0.00001 0.00001 0.00006 0.00008 2.28284 A52 2.23408 -0.00003 -0.00001 -0.00008 -0.00009 2.23399 A53 2.12943 0.00005 0.00001 0.00015 0.00016 2.12959 A54 1.91762 -0.00002 0.00000 -0.00010 -0.00010 1.91753 A55 1.99994 0.00002 0.00000 0.00007 0.00007 2.00001 A56 2.13132 -0.00001 0.00000 -0.00009 -0.00009 2.13123 A57 2.15172 -0.00001 0.00000 -0.00001 0.00000 2.15171 A58 1.59888 0.00001 0.00000 0.00005 0.00005 1.59893 A59 1.94478 0.00000 0.00000 -0.00003 -0.00003 1.94476 A60 2.14188 -0.00005 0.00001 -0.00006 -0.00005 2.14182 A61 2.19648 0.00005 -0.00001 0.00008 0.00007 2.19656 A62 1.96333 -0.00001 0.00000 -0.00005 -0.00005 1.96328 A63 2.07987 0.00001 0.00000 0.00005 0.00005 2.07992 A64 2.23995 0.00000 0.00000 0.00001 0.00001 2.23995 A65 1.96796 -0.00007 0.00000 -0.00028 -0.00028 1.96767 A66 1.92263 0.00001 0.00000 -0.00001 0.00000 1.92262 A67 1.90028 0.00004 0.00000 0.00022 0.00021 1.90049 A68 1.90442 0.00003 0.00000 0.00003 0.00003 1.90445 A69 1.90798 0.00001 0.00000 0.00000 0.00000 1.90798 A70 1.85726 -0.00001 0.00000 0.00006 0.00006 1.85732 A71 1.93120 0.00001 0.00000 0.00001 0.00001 1.93120 A72 1.93274 0.00000 0.00000 0.00002 0.00002 1.93275 A73 1.94533 0.00000 -0.00001 -0.00002 -0.00003 1.94530 A74 1.88746 -0.00001 0.00000 0.00001 0.00001 1.88746 A75 1.88431 -0.00001 0.00000 -0.00001 -0.00001 1.88430 A76 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A77 1.96861 0.00006 0.00003 0.00016 0.00019 1.96880 A78 1.91974 0.00000 0.00001 0.00003 0.00004 1.91978 A79 1.90153 -0.00004 -0.00004 -0.00011 -0.00015 1.90138 A80 1.90530 -0.00002 0.00003 -0.00008 -0.00006 1.90524 A81 1.90763 -0.00001 -0.00002 -0.00001 -0.00002 1.90761 A82 1.85770 0.00001 -0.00001 0.00000 -0.00002 1.85769 A83 1.93113 0.00001 0.00000 0.00007 0.00006 1.93119 A84 1.93300 0.00001 0.00003 -0.00011 -0.00008 1.93292 A85 1.94584 0.00001 -0.00001 0.00014 0.00012 1.94597 A86 1.88743 -0.00001 -0.00001 0.00001 0.00000 1.88743 A87 1.88359 -0.00001 0.00000 -0.00008 -0.00008 1.88351 A88 1.88070 -0.00001 0.00000 -0.00003 -0.00003 1.88067 A89 2.01266 0.00005 -0.00001 0.00024 0.00023 2.01288 A90 1.89351 -0.00003 0.00000 -0.00011 -0.00011 1.89340 A91 1.89268 -0.00002 0.00001 -0.00002 -0.00002 1.89267 A92 1.90799 -0.00001 0.00001 -0.00009 -0.00009 1.90791 A93 1.90770 -0.00001 0.00000 0.00001 0.00001 1.90771 A94 1.84158 0.00001 0.00000 -0.00005 -0.00005 1.84153 A95 1.92923 0.00000 0.00000 0.00001 0.00001 1.92924 A96 1.94395 -0.00001 -0.00001 0.00001 0.00001 1.94396 A97 1.94442 0.00002 0.00001 0.00005 0.00005 1.94448 A98 1.87963 0.00000 0.00000 -0.00003 -0.00003 1.87959 A99 1.87929 -0.00001 0.00000 -0.00006 -0.00006 1.87923 A100 1.88466 0.00000 0.00000 0.00002 0.00002 1.88469 A101 2.28480 0.00020 -0.00003 0.00159 0.00155 2.28635 A102 2.06158 -0.00017 0.00005 -0.00125 -0.00121 2.06037 A103 1.93679 -0.00003 -0.00002 -0.00032 -0.00033 1.93646 A104 1.95370 0.00002 -0.00002 0.00039 0.00037 1.95406 A105 2.19749 0.00004 -0.00003 0.00054 0.00049 2.19798 A106 2.12964 -0.00005 0.00003 -0.00044 -0.00042 2.12922 A107 1.60066 -0.00015 0.00005 -0.00064 -0.00058 1.60008 A108 1.98879 0.00002 0.00001 -0.00013 -0.00012 1.98867 A109 2.14552 0.00014 -0.00009 0.00119 0.00110 2.14661 A110 2.14887 -0.00016 0.00008 -0.00105 -0.00097 2.14790 A111 1.94477 0.00015 -0.00003 0.00068 0.00064 1.94541 A112 2.09680 -0.00009 0.00003 -0.00069 -0.00066 2.09614 A113 2.24158 -0.00005 0.00000 0.00001 0.00001 2.24159 A114 1.96675 0.00014 0.00006 0.00101 0.00107 1.96781 A115 1.89863 0.00004 -0.00005 0.00099 0.00093 1.89957 A116 1.92359 -0.00007 0.00003 -0.00085 -0.00082 1.92277 A117 1.90781 -0.00006 -0.00008 0.00044 0.00036 1.90817 A118 1.90647 -0.00008 0.00002 -0.00130 -0.00127 1.90520 A119 1.85732 0.00002 0.00002 -0.00035 -0.00033 1.85698 A120 1.93248 -0.00005 -0.00002 -0.00032 -0.00034 1.93213 A121 1.94309 0.00020 -0.00014 0.00169 0.00155 1.94464 A122 1.93388 -0.00015 0.00012 -0.00114 -0.00102 1.93286 A123 1.88441 -0.00006 0.00004 -0.00032 -0.00028 1.88413 A124 1.88715 0.00009 -0.00005 0.00034 0.00029 1.88744 A125 1.88072 -0.00003 0.00005 -0.00026 -0.00021 1.88051 D1 -0.01946 0.00002 0.00002 -0.00012 -0.00010 -0.01956 D2 -3.12378 0.00002 0.00011 0.00057 0.00068 -3.12310 D3 3.10688 -0.00001 0.00008 -0.00172 -0.00164 3.10524 D4 0.00255 -0.00001 0.00017 -0.00103 -0.00085 0.00169 D5 0.03124 -0.00005 -0.00017 -0.00074 -0.00091 0.03033 D6 -3.09729 -0.00003 -0.00023 0.00063 0.00041 -3.09688 D7 -2.41401 0.00006 0.00046 0.00434 0.00480 -2.40921 D8 0.79144 0.00002 0.00026 0.00313 0.00339 0.79483 D9 0.71141 0.00003 0.00053 0.00264 0.00317 0.71459 D10 -2.36632 -0.00001 0.00033 0.00143 0.00176 -2.36455 D11 -0.00750 0.00004 0.00021 0.00125 0.00145 -0.00605 D12 -3.10723 -0.00002 0.00004 0.00029 0.00033 -3.10690 D13 3.09854 0.00004 0.00012 0.00057 0.00069 3.09923 D14 -0.00120 -0.00002 -0.00004 -0.00039 -0.00043 -0.00163 D15 -1.81902 -0.00001 -0.00019 -0.00280 -0.00300 -1.82202 D16 2.35021 0.00000 -0.00022 -0.00274 -0.00296 2.34725 D17 0.32913 -0.00001 -0.00021 -0.00293 -0.00314 0.32599 D18 1.36328 -0.00001 -0.00009 -0.00204 -0.00213 1.36115 D19 -0.75067 0.00000 -0.00012 -0.00198 -0.00210 -0.75277 D20 -2.77175 -0.00001 -0.00011 -0.00217 -0.00228 -2.77403 D21 0.03069 -0.00008 -0.00033 -0.00177 -0.00210 0.02859 D22 3.09942 -0.00003 0.00020 0.00033 0.00053 3.09995 D23 3.13083 -0.00003 -0.00017 -0.00082 -0.00099 3.12984 D24 -0.08363 0.00002 0.00036 0.00128 0.00164 -0.08199 D25 -0.03481 0.00008 0.00028 0.00141 0.00169 -0.03312 D26 -3.10854 0.00004 -0.00020 -0.00050 -0.00071 -3.10925 D27 2.31392 0.00006 0.00364 0.00724 0.01089 2.32480 D28 -0.82322 -0.00005 0.00397 -0.00051 0.00347 -0.81975 D29 -0.90865 0.00011 0.00423 0.00954 0.01376 -0.89489 D30 2.23740 0.00000 0.00456 0.00179 0.00635 2.24374 D31 -3.10945 -0.00001 -0.00004 -0.00089 -0.00093 -3.11038 D32 -1.01448 -0.00001 -0.00004 -0.00091 -0.00094 -1.01542 D33 1.07960 -0.00001 -0.00003 -0.00091 -0.00094 1.07866 D34 -1.00222 0.00000 -0.00002 -0.00079 -0.00081 -1.00303 D35 1.09276 0.00000 -0.00002 -0.00081 -0.00082 1.09193 D36 -3.09635 0.00000 -0.00001 -0.00081 -0.00082 -3.09717 D37 1.02255 0.00000 -0.00002 -0.00064 -0.00066 1.02189 D38 3.11752 0.00001 -0.00001 -0.00066 -0.00067 3.11685 D39 -1.07158 0.00000 -0.00001 -0.00066 -0.00067 -1.07225 D40 -3.09165 0.00003 0.00008 0.00093 0.00101 -3.09064 D41 0.06738 0.00001 0.00000 0.00031 0.00031 0.06768 D42 -0.00732 0.00006 0.00027 0.00199 0.00226 -0.00507 D43 -3.13148 0.00005 0.00018 0.00137 0.00155 -3.12993 D44 3.09593 -0.00004 -0.00019 -0.00176 -0.00195 3.09398 D45 0.00793 -0.00008 -0.00036 -0.00279 -0.00315 0.00479 D46 0.00230 0.00000 0.00001 0.00024 0.00026 0.00256 D47 3.09381 -0.00002 -0.00006 -0.00110 -0.00116 3.09265 D48 3.12630 0.00002 0.00010 0.00086 0.00096 3.12726 D49 -0.06538 0.00000 0.00003 -0.00048 -0.00045 -0.06583 D50 -0.00680 0.00008 0.00037 0.00297 0.00335 -0.00345 D51 3.13064 0.00006 0.00014 0.00254 0.00267 3.13331 D52 0.00387 -0.00007 -0.00029 -0.00236 -0.00265 0.00122 D53 -3.13286 -0.00003 -0.00001 -0.00185 -0.00186 -3.13471 D54 -3.08529 -0.00004 -0.00021 -0.00096 -0.00117 -3.08646 D55 0.06117 -0.00001 0.00007 -0.00044 -0.00038 0.06079 D56 -1.23110 0.00002 -0.00009 0.00005 -0.00004 -1.23114 D57 2.92002 0.00002 -0.00009 0.00021 0.00012 2.92014 D58 0.88956 0.00000 -0.00009 0.00002 -0.00007 0.88949 D59 1.85322 -0.00001 -0.00017 -0.00149 -0.00167 1.85156 D60 -0.27884 -0.00001 -0.00018 -0.00133 -0.00150 -0.28035 D61 -2.30930 -0.00002 -0.00017 -0.00152 -0.00169 -2.31100 D62 0.81626 0.00002 0.00029 0.00190 0.00220 0.81846 D63 -2.25086 0.00011 0.00035 0.00544 0.00579 -2.24507 D64 -2.33048 -0.00001 0.00000 0.00136 0.00136 -2.32912 D65 0.88559 0.00007 0.00006 0.00490 0.00495 0.89054 D66 -3.08069 -0.00002 -0.00002 -0.00172 -0.00174 -3.08243 D67 0.07486 0.00001 -0.00002 0.00040 0.00037 0.07523 D68 -0.00590 -0.00009 -0.00007 -0.00489 -0.00496 -0.01086 D69 -3.13354 -0.00007 -0.00008 -0.00277 -0.00285 -3.13639 D70 3.08500 0.00004 0.00007 0.00285 0.00292 3.08791 D71 0.00597 0.00012 0.00012 0.00583 0.00594 0.01192 D72 0.00244 0.00001 -0.00004 0.00081 0.00078 0.00322 D73 3.09615 0.00002 0.00006 0.00168 0.00174 3.09789 D74 3.12992 -0.00002 -0.00003 -0.00133 -0.00136 3.12856 D75 -0.05955 -0.00001 0.00007 -0.00047 -0.00040 -0.05995 D76 -0.00472 -0.00011 -0.00014 -0.00548 -0.00562 -0.01035 D77 3.12682 -0.00006 -0.00007 -0.00317 -0.00324 3.12358 D78 0.00225 0.00008 0.00013 0.00369 0.00381 0.00606 D79 -3.12765 0.00002 0.00004 0.00100 0.00104 -3.12661 D80 -3.08936 0.00007 0.00002 0.00279 0.00282 -3.08655 D81 0.06392 0.00001 -0.00006 0.00010 0.00004 0.06397 D82 -1.21348 0.00000 0.00027 -0.00059 -0.00032 -1.21380 D83 2.93814 -0.00001 0.00021 -0.00062 -0.00041 2.93773 D84 0.90806 0.00000 0.00024 -0.00057 -0.00033 0.90773 D85 1.87342 0.00001 0.00038 0.00039 0.00077 1.87419 D86 -0.25814 0.00000 0.00032 0.00036 0.00068 -0.25746 D87 -2.28822 0.00001 0.00035 0.00041 0.00076 -2.28746 D88 0.87173 -0.00002 0.00001 -0.00033 -0.00032 0.87142 D89 -2.19397 -0.00002 0.00001 0.00024 0.00025 -2.19372 D90 -2.28225 0.00004 0.00010 0.00252 0.00262 -2.27963 D91 0.93524 0.00004 0.00009 0.00310 0.00319 0.93843 D92 -3.08996 -0.00004 0.00006 -0.00162 -0.00155 -3.09152 D93 0.07295 -0.00001 0.00002 -0.00025 -0.00023 0.07272 D94 -0.01679 -0.00004 0.00007 -0.00212 -0.00206 -0.01884 D95 -3.13706 -0.00001 0.00002 -0.00075 -0.00073 -3.13779 D96 3.09642 0.00004 -0.00008 0.00183 0.00175 3.09817 D97 0.01839 0.00004 -0.00009 0.00231 0.00223 0.02062 D98 0.00508 0.00002 0.00000 0.00066 0.00066 0.00574 D99 -3.12695 0.00003 -0.00001 0.00133 0.00132 -3.12563 D100 3.12508 -0.00001 0.00004 -0.00073 -0.00069 3.12439 D101 -0.00695 0.00000 0.00003 -0.00006 -0.00003 -0.00698 D102 -0.01608 -0.00003 0.00009 -0.00201 -0.00192 -0.01800 D103 3.11701 -0.00002 0.00004 -0.00134 -0.00131 3.11570 D104 0.00943 0.00001 -0.00007 0.00117 0.00110 0.01053 D105 -3.12270 0.00000 -0.00001 0.00042 0.00041 -3.12229 D106 3.14109 0.00000 -0.00005 0.00047 0.00041 3.14151 D107 0.00897 -0.00001 0.00001 -0.00028 -0.00027 0.00870 D108 3.12066 -0.00001 -0.00010 0.00025 0.00015 3.12081 D109 0.97454 -0.00001 -0.00010 0.00029 0.00019 0.97473 D110 -1.01744 0.00001 -0.00011 0.00042 0.00031 -1.01712 D111 -0.00995 0.00001 -0.00012 0.00103 0.00091 -0.00904 D112 -2.15607 0.00001 -0.00012 0.00106 0.00095 -2.15513 D113 2.13514 0.00002 -0.00012 0.00119 0.00107 2.13621 D114 3.12416 0.00001 -0.00003 0.00070 0.00067 3.12483 D115 -1.06635 0.00001 -0.00003 0.00073 0.00069 -1.06566 D116 1.02715 0.00001 -0.00003 0.00073 0.00069 1.02784 D117 -1.01674 -0.00001 -0.00003 0.00052 0.00049 -1.01625 D118 1.07593 0.00000 -0.00003 0.00055 0.00052 1.07645 D119 -3.11375 -0.00001 -0.00003 0.00055 0.00052 -3.11324 D120 1.00787 0.00000 -0.00003 0.00061 0.00058 1.00845 D121 3.10054 0.00001 -0.00003 0.00063 0.00061 3.10115 D122 -1.08914 0.00000 -0.00003 0.00063 0.00060 -1.08854 D123 3.12578 -0.00001 0.00003 0.00010 0.00013 3.12591 D124 -1.06463 -0.00001 0.00003 0.00008 0.00012 -1.06451 D125 1.02938 -0.00001 0.00004 0.00007 0.00010 1.02948 D126 -1.01774 0.00001 0.00008 0.00019 0.00027 -1.01747 D127 1.07503 0.00001 0.00008 0.00018 0.00026 1.07529 D128 -3.11414 0.00001 0.00009 0.00016 0.00025 -3.11389 D129 1.00770 0.00000 0.00007 0.00014 0.00021 1.00790 D130 3.10047 0.00001 0.00007 0.00012 0.00020 3.10067 D131 -1.08870 0.00001 0.00008 0.00011 0.00018 -1.08852 D132 -3.14062 0.00001 0.00005 -0.00001 0.00005 -3.14057 D133 -1.05174 0.00000 0.00005 -0.00003 0.00001 -1.05172 D134 1.05379 0.00001 0.00005 0.00004 0.00008 1.05388 D135 -1.00221 0.00000 0.00005 -0.00005 0.00000 -1.00222 D136 1.08667 0.00000 0.00004 -0.00008 -0.00004 1.08664 D137 -3.09098 0.00000 0.00004 -0.00001 0.00003 -3.09095 D138 1.00548 0.00000 0.00005 -0.00016 -0.00010 1.00537 D139 3.09436 -0.00001 0.00005 -0.00018 -0.00014 3.09423 D140 -1.08329 0.00000 0.00005 -0.00011 -0.00007 -1.08336 D141 -3.13009 -0.00008 0.00046 -0.00624 -0.00578 -3.13588 D142 -0.06150 0.00002 0.00018 0.00118 0.00136 -0.06014 D143 0.00729 0.00002 0.00015 0.00108 0.00122 0.00851 D144 3.07588 0.00012 -0.00013 0.00849 0.00837 3.08425 D145 3.12840 0.00003 -0.00054 0.00469 0.00414 3.13255 D146 -0.00958 -0.00006 -0.00028 -0.00158 -0.00186 -0.01144 D147 -0.00021 0.00004 0.00011 0.00021 0.00032 0.00011 D148 3.13649 0.00003 0.00000 0.00133 0.00133 3.13782 D149 -3.07207 -0.00006 0.00038 -0.00692 -0.00655 -3.07862 D150 0.06463 -0.00007 0.00026 -0.00580 -0.00553 0.05910 D151 -1.81324 -0.00002 -0.00341 -0.00248 -0.00589 -1.81914 D152 2.35143 -0.00007 -0.00332 -0.00439 -0.00771 2.34373 D153 0.32132 -0.00008 -0.00332 -0.00406 -0.00738 0.31394 D154 1.24847 0.00009 -0.00372 0.00567 0.00196 1.25043 D155 -0.87004 0.00005 -0.00362 0.00376 0.00014 -0.86989 D156 -2.90014 0.00004 -0.00362 0.00409 0.00046 -2.89968 D157 0.00946 0.00009 0.00034 0.00171 0.00204 0.01151 D158 -3.14021 0.00004 0.00002 0.00067 0.00069 -3.13952 D159 -0.00711 -0.00009 -0.00032 -0.00142 -0.00174 -0.00885 D160 -3.13978 -0.00004 0.00003 -0.00027 -0.00024 -3.14002 D161 3.13939 -0.00007 -0.00021 -0.00256 -0.00276 3.13662 D162 0.00672 -0.00002 0.00015 -0.00141 -0.00126 0.00546 D163 -3.12859 -0.00005 0.00030 0.00423 0.00453 -3.12406 D164 -1.03208 -0.00003 0.00024 0.00473 0.00497 -1.02710 D165 1.06072 -0.00003 0.00029 0.00476 0.00505 1.06577 D166 -1.01530 0.00006 0.00021 0.00646 0.00668 -1.00862 D167 1.08121 0.00008 0.00016 0.00696 0.00712 1.08833 D168 -3.10919 0.00008 0.00021 0.00700 0.00720 -3.10198 D169 1.01042 0.00000 0.00020 0.00557 0.00577 1.01620 D170 3.10693 0.00002 0.00015 0.00607 0.00621 3.11315 D171 -1.08346 0.00002 0.00020 0.00610 0.00630 -1.07716 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.088285 0.001800 NO RMS Displacement 0.016908 0.001200 NO Predicted change in Energy=-1.000106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.003734 0.210121 0.369528 2 6 0 3.515832 1.193078 1.193511 3 6 0 4.936942 1.270715 1.114705 4 6 0 5.521416 0.370003 0.259956 5 16 0 4.286920 -0.590984 -0.522370 6 1 0 5.522354 1.959826 1.711185 7 6 0 2.717761 2.072780 2.124363 8 6 0 2.533752 3.509553 1.605206 9 1 0 3.232934 2.107002 3.090641 10 1 0 1.740086 1.623808 2.311988 11 1 0 1.977837 4.112394 2.328549 12 1 0 3.498147 3.994324 1.431697 13 1 0 1.982335 3.520359 0.661917 14 6 0 1.636725 -0.243583 0.160724 15 6 0 1.188164 -1.536028 0.034145 16 16 0 0.303566 0.868093 -0.057172 17 6 0 -0.206093 -1.667852 -0.228448 18 1 0 1.849236 -2.387022 0.143519 19 6 0 -0.837624 -0.442943 -0.307459 20 6 0 -2.233771 -0.098412 -0.547904 21 6 0 -2.728765 0.846813 -1.411294 22 16 0 -3.546177 -0.811254 0.364963 23 6 0 -4.144772 1.012901 -1.376564 24 1 0 -2.085183 1.408838 -2.077077 25 6 0 -4.742489 0.174042 -0.459052 26 6 0 -6.146936 -0.006377 -0.105220 27 6 0 -6.707154 -0.021026 1.146602 28 16 0 -7.372046 -0.356782 -1.310673 29 6 0 -8.112846 -0.284687 1.166608 30 1 0 -6.126201 0.174676 2.039795 31 6 0 -8.603218 -0.476396 -0.095617 32 1 0 -9.620272 -0.675181 -0.395385 33 6 0 -0.852767 -3.012861 -0.457238 34 6 0 -0.451700 -3.644684 -1.801850 35 1 0 -1.938589 -2.919680 -0.416144 36 1 0 -0.568635 -3.686556 0.358970 37 1 0 -0.924742 -4.622833 -1.924633 38 1 0 -0.761627 -3.009756 -2.635494 39 1 0 0.630427 -3.782360 -1.872015 40 6 0 -4.852236 2.046946 -2.218917 41 6 0 -4.568293 3.487355 -1.758096 42 1 0 -5.928419 1.870579 -2.200015 43 1 0 -4.537398 1.931777 -3.262268 44 1 0 -5.083923 4.206457 -2.400511 45 1 0 -4.911737 3.640357 -0.731969 46 1 0 -3.499523 3.714529 -1.789250 47 6 0 -8.918354 -0.323026 2.444141 48 6 0 -10.413724 -0.591817 2.267095 49 1 0 -8.780783 0.629160 2.970634 50 1 0 -8.488093 -1.087224 3.102794 51 1 0 -10.918657 -0.601772 3.235818 52 1 0 -10.887448 0.179309 1.653312 53 1 0 -10.591611 -1.559572 1.790076 54 6 0 6.935717 0.235116 -0.069596 55 6 0 7.747492 -0.879141 -0.137007 56 16 0 7.834281 1.691635 -0.464815 57 6 0 9.090480 -0.541696 -0.496747 58 6 0 9.291173 0.791046 -0.696314 59 1 0 9.877103 -1.279324 -0.597465 60 1 0 10.202625 1.298080 -0.973450 61 6 0 7.341963 -2.292592 0.204103 62 6 0 7.891076 -2.757323 1.564573 63 1 0 7.704733 -2.964281 -0.582094 64 1 0 6.255060 -2.381429 0.207580 65 1 0 7.592841 -3.789210 1.769774 66 1 0 8.982880 -2.710450 1.591489 67 1 0 7.510643 -2.126325 2.371494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2439275 0.0270389 0.0261385 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.7983841221 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81432636 A.U. after 11 cycles Convg = 0.8454D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011137 0.000037922 -0.000032889 2 6 0.000042573 -0.000045422 0.000046709 3 6 0.000008962 -0.000004875 -0.000025049 4 6 0.000029230 -0.000000959 0.000011119 5 16 -0.000091562 -0.000036937 0.000047692 6 1 0.000015613 0.000013074 0.000004493 7 6 -0.000022203 -0.000014997 0.000000194 8 6 0.000009367 0.000002317 -0.000007238 9 1 -0.000002102 -0.000002176 -0.000001126 10 1 0.000009801 0.000007818 0.000015489 11 1 0.000002248 -0.000002517 -0.000000863 12 1 -0.000001994 0.000002676 0.000000691 13 1 0.000000600 0.000000903 -0.000009322 14 6 -0.000035170 -0.000019771 0.000023011 15 6 0.000024521 0.000017478 -0.000009747 16 16 0.000043899 0.000053996 -0.000046082 17 6 -0.000021847 0.000068235 -0.000032548 18 1 -0.000000551 0.000002813 0.000004074 19 6 -0.000003286 -0.000089245 0.000067264 20 6 -0.000081197 -0.000049497 0.000173647 21 6 0.000048805 0.000038818 -0.000133115 22 16 0.000069036 0.000048670 -0.000216902 23 6 -0.000014706 -0.000000649 -0.000037932 24 1 0.000000483 0.000007964 -0.000015177 25 6 0.000000432 -0.000058991 0.000127247 26 6 -0.000003619 -0.000066753 -0.000023363 27 6 -0.000029417 0.000035333 0.000053010 28 16 -0.000016536 0.000085063 0.000089375 29 6 -0.000022802 0.000001989 -0.000017190 30 1 -0.000002778 -0.000001818 0.000007936 31 6 0.000033508 -0.000041895 -0.000036985 32 1 0.000003323 -0.000012709 -0.000015057 33 6 -0.000021176 0.000008620 0.000008066 34 6 0.000002878 -0.000001026 -0.000002591 35 1 -0.000022036 -0.000000371 0.000024182 36 1 0.000001396 0.000003341 0.000005631 37 1 0.000006121 0.000005572 -0.000011902 38 1 0.000003832 -0.000002238 -0.000001888 39 1 0.000000231 0.000002290 -0.000003228 40 6 0.000000272 0.000001327 -0.000020076 41 6 0.000002559 -0.000018143 -0.000007442 42 1 -0.000017565 -0.000000845 -0.000014268 43 1 0.000004553 -0.000002715 0.000007060 44 1 -0.000001028 -0.000002644 -0.000004058 45 1 -0.000003493 -0.000000671 0.000013065 46 1 0.000005496 -0.000000855 -0.000000335 47 6 0.000013568 0.000010339 0.000020493 48 6 0.000009093 -0.000000749 -0.000007404 49 1 -0.000004679 0.000002974 0.000002720 50 1 0.000003227 0.000001397 0.000002913 51 1 0.000004219 -0.000000586 0.000006704 52 1 -0.000002477 -0.000002066 0.000001628 53 1 -0.000005447 0.000000724 -0.000000282 54 6 0.000039122 0.000010773 -0.000149883 55 6 -0.000049534 -0.000028991 -0.000021844 56 16 -0.000028302 0.000015187 0.000104550 57 6 -0.000067546 0.000057486 -0.000063247 58 6 0.000086942 0.000093998 0.000028121 59 1 0.000006808 -0.000006757 0.000041287 60 1 0.000016169 -0.000030276 0.000048178 61 6 0.000045893 0.000024351 0.000068060 62 6 0.000009473 -0.000020372 -0.000092579 63 1 -0.000015722 -0.000033769 0.000011452 64 1 -0.000026279 -0.000070613 -0.000039592 65 1 0.000020157 0.000003232 -0.000018432 66 1 0.000016840 0.000000255 0.000009693 67 1 -0.000037332 0.000005966 0.000043884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216902 RMS 0.000040466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189848 RMS 0.000032592 Search for a local minimum. Step number 18 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 Trust test= 7.42D-01 RLast= 3.92D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00067 0.00251 0.00252 0.00256 0.00313 Eigenvalues --- 0.00373 0.00427 0.00587 0.00630 0.00638 Eigenvalues --- 0.00643 0.01004 0.01169 0.01298 0.01319 Eigenvalues --- 0.01347 0.01365 0.01392 0.01443 0.01478 Eigenvalues --- 0.01598 0.01658 0.01674 0.01681 0.01705 Eigenvalues --- 0.01746 0.01765 0.01814 0.01878 0.01954 Eigenvalues --- 0.02023 0.02071 0.02077 0.02087 0.02125 Eigenvalues --- 0.02149 0.02163 0.02179 0.02207 0.02264 Eigenvalues --- 0.02352 0.02389 0.03033 0.03715 0.03790 Eigenvalues --- 0.03953 0.04020 0.04037 0.04443 0.05331 Eigenvalues --- 0.05349 0.05370 0.05371 0.05416 0.05420 Eigenvalues --- 0.05424 0.05451 0.05472 0.05492 0.05493 Eigenvalues --- 0.05564 0.05612 0.05767 0.05841 0.09363 Eigenvalues --- 0.09389 0.09415 0.09531 0.09846 0.12841 Eigenvalues --- 0.12854 0.12869 0.12949 0.13149 0.13890 Eigenvalues --- 0.15131 0.15935 0.15948 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16008 0.16012 0.16021 0.16024 0.16109 Eigenvalues --- 0.16162 0.20896 0.21648 0.21950 0.21984 Eigenvalues --- 0.21990 0.22055 0.22838 0.23465 0.23509 Eigenvalues --- 0.23605 0.23773 0.23801 0.24254 0.24710 Eigenvalues --- 0.24855 0.24935 0.24953 0.24965 0.24973 Eigenvalues --- 0.24985 0.25000 0.25025 0.25045 0.25150 Eigenvalues --- 0.25306 0.25448 0.26130 0.26989 0.28619 Eigenvalues --- 0.28625 0.28651 0.29068 0.29440 0.29460 Eigenvalues --- 0.29507 0.29595 0.29712 0.30021 0.30126 Eigenvalues --- 0.31298 0.31336 0.31341 0.31386 0.31393 Eigenvalues --- 0.31456 0.31801 0.31869 0.31896 0.32440 Eigenvalues --- 0.32465 0.33211 0.34044 0.34045 0.34127 Eigenvalues --- 0.34150 0.34161 0.34163 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34418 0.34430 0.34455 Eigenvalues --- 0.34460 0.34489 0.34493 0.34507 0.34530 Eigenvalues --- 0.34579 0.34745 0.34749 0.35002 0.35596 Eigenvalues --- 0.35599 0.35604 0.35616 0.36143 0.36340 Eigenvalues --- 0.36992 0.37028 0.37193 0.37382 0.39262 Eigenvalues --- 0.39839 0.40040 0.40336 0.40470 0.43196 Eigenvalues --- 0.46494 0.46613 0.46723 0.47457 0.49050 Eigenvalues --- 0.49409 0.49638 0.50631 0.51668 0.55104 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.87346841D-06. Quartic linear search produced a step of -0.20708. Iteration 1 RMS(Cart)= 0.00730697 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60987 0.00005 -0.00001 0.00006 0.00006 2.60993 R2 3.31851 -0.00004 0.00011 -0.00020 -0.00009 3.31842 R3 2.75029 0.00004 0.00001 0.00004 0.00005 2.75034 R4 2.69363 0.00000 0.00017 -0.00022 -0.00005 2.69358 R5 2.85172 0.00001 -0.00004 0.00007 0.00003 2.85175 R6 2.59346 -0.00002 -0.00007 0.00007 0.00000 2.59346 R7 2.04699 0.00001 -0.00001 0.00002 0.00001 2.04700 R8 3.30541 0.00001 -0.00012 0.00001 -0.00011 3.30529 R9 2.75605 0.00001 -0.00004 0.00009 0.00005 2.75610 R10 2.90779 -0.00001 0.00000 -0.00002 -0.00002 2.90776 R11 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R12 2.06372 -0.00002 -0.00001 -0.00002 -0.00003 2.06370 R13 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06489 0.00001 0.00000 0.00000 0.00000 2.06489 R16 2.59632 0.00002 0.00004 -0.00002 0.00002 2.59635 R17 3.30600 0.00000 0.00003 -0.00004 -0.00002 3.30599 R18 2.69263 0.00004 -0.00002 0.00009 0.00007 2.69270 R19 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R20 3.31849 0.00000 0.00005 -0.00011 -0.00006 3.31842 R21 2.60856 -0.00007 -0.00003 -0.00008 -0.00010 2.60846 R22 2.85316 -0.00002 0.00000 -0.00006 -0.00006 2.85311 R23 2.75521 0.00001 -0.00003 0.00007 0.00004 2.75525 R24 2.59376 0.00000 0.00002 -0.00005 -0.00003 2.59373 R25 3.30776 0.00000 0.00000 -0.00001 0.00000 3.30776 R26 2.69501 -0.00001 -0.00002 0.00002 0.00000 2.69501 R27 2.04696 0.00000 0.00000 0.00001 0.00000 2.04697 R28 3.31698 0.00000 -0.00001 0.00002 0.00001 3.31699 R29 2.60671 -0.00004 -0.00001 -0.00003 -0.00004 2.60667 R30 2.85299 -0.00002 -0.00001 -0.00002 -0.00003 2.85297 R31 2.75811 -0.00001 -0.00002 0.00002 0.00000 2.75811 R32 2.59183 -0.00001 0.00000 -0.00002 -0.00002 2.59181 R33 3.31473 -0.00002 0.00001 -0.00006 -0.00005 3.31468 R34 2.70296 0.00000 0.00000 -0.00002 -0.00001 2.70295 R35 2.04719 0.00001 0.00000 0.00000 0.00001 2.04720 R36 3.27662 0.00000 0.00000 0.00001 0.00001 3.27663 R37 2.58446 0.00000 0.00000 0.00001 0.00001 2.58447 R38 2.85493 -0.00002 0.00000 -0.00004 -0.00004 2.85488 R39 2.03861 0.00000 0.00001 0.00000 0.00001 2.03861 R40 2.90799 0.00002 0.00002 0.00002 0.00004 2.90803 R41 2.06091 0.00002 0.00000 0.00004 0.00004 2.06095 R42 2.07077 0.00000 0.00000 -0.00001 -0.00001 2.07077 R43 2.06631 0.00001 0.00000 0.00001 0.00001 2.06632 R44 2.06504 0.00000 0.00000 -0.00001 -0.00001 2.06503 R45 2.06567 0.00000 -0.00001 0.00001 0.00000 2.06567 R46 2.90782 -0.00001 -0.00001 0.00001 0.00000 2.90782 R47 2.06113 0.00002 0.00002 0.00002 0.00003 2.06116 R48 2.07093 0.00000 0.00000 -0.00001 -0.00001 2.07092 R49 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R50 2.06517 0.00001 0.00000 0.00002 0.00002 2.06519 R51 2.06564 0.00000 0.00000 0.00001 0.00001 2.06565 R52 2.89056 0.00000 -0.00001 0.00002 0.00000 2.89056 R53 2.07249 0.00000 0.00000 0.00001 0.00001 2.07249 R54 2.07263 0.00000 0.00000 -0.00001 -0.00001 2.07263 R55 2.06446 0.00000 0.00000 -0.00001 0.00000 2.06446 R56 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R57 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R58 2.60830 0.00001 -0.00006 0.00002 -0.00004 2.60826 R59 3.31918 0.00011 -0.00031 0.00056 0.00024 3.31942 R60 2.70363 0.00007 0.00001 0.00017 0.00018 2.70381 R61 2.85258 0.00007 0.00035 -0.00033 0.00002 2.85260 R62 3.26611 0.00000 -0.00016 0.00010 -0.00006 3.26605 R63 2.57468 0.00006 0.00019 -0.00019 -0.00001 2.57468 R64 2.04668 -0.00001 -0.00005 0.00002 -0.00003 2.04666 R65 2.03936 0.00002 -0.00002 0.00006 0.00005 2.03940 R66 2.90820 0.00000 -0.00008 0.00002 -0.00007 2.90813 R67 2.07085 -0.00003 -0.00027 0.00038 0.00011 2.07095 R68 2.06081 0.00004 0.00001 -0.00001 0.00000 2.06081 R69 2.06650 0.00001 -0.00007 0.00009 0.00001 2.06652 R70 2.06574 0.00002 -0.00003 0.00003 0.00001 2.06574 R71 2.06492 0.00005 -0.00001 0.00010 0.00009 2.06500 A1 1.93559 -0.00003 -0.00005 -0.00002 -0.00007 1.93553 A2 2.28597 0.00003 -0.00001 0.00006 0.00005 2.28602 A3 2.06151 0.00000 0.00006 -0.00004 0.00002 2.06153 A4 1.95569 0.00000 -0.00001 0.00002 0.00001 1.95570 A5 2.19793 -0.00001 0.00007 -0.00009 -0.00003 2.19790 A6 2.12893 0.00000 -0.00006 0.00009 0.00004 2.12897 A7 2.00786 0.00002 -0.00003 0.00006 0.00003 2.00789 A8 2.14482 0.00000 0.00003 0.00005 0.00008 2.14490 A9 2.12977 -0.00003 -0.00001 -0.00008 -0.00009 2.12967 A10 1.91619 -0.00003 0.00005 -0.00010 -0.00005 1.91614 A11 2.23245 -0.00011 0.00006 -0.00050 -0.00044 2.23201 A12 2.13239 0.00014 -0.00015 0.00054 0.00039 2.13278 A13 1.60873 0.00004 0.00002 0.00007 0.00010 1.60882 A14 1.98171 -0.00003 0.00001 -0.00009 -0.00008 1.98163 A15 1.88975 0.00001 -0.00004 0.00007 0.00003 1.88978 A16 1.91747 0.00002 0.00004 -0.00002 0.00003 1.91749 A17 1.90143 0.00001 0.00002 0.00000 0.00002 1.90145 A18 1.91217 0.00000 -0.00001 -0.00002 -0.00002 1.91215 A19 1.85697 -0.00001 -0.00003 0.00007 0.00003 1.85700 A20 1.93091 0.00000 -0.00002 0.00000 -0.00001 1.93090 A21 1.94132 0.00001 0.00002 -0.00002 0.00000 1.94131 A22 1.93997 -0.00001 -0.00001 0.00001 0.00000 1.93996 A23 1.88494 0.00000 0.00000 0.00001 0.00001 1.88495 A24 1.88499 0.00001 0.00001 -0.00001 0.00000 1.88500 A25 1.87945 0.00000 0.00000 0.00001 0.00001 1.87946 A26 2.23081 0.00002 -0.00007 0.00020 0.00013 2.23095 A27 2.13594 -0.00001 0.00011 -0.00023 -0.00012 2.13583 A28 1.91505 -0.00002 -0.00005 0.00005 -0.00001 1.91504 A29 2.00807 -0.00001 0.00003 -0.00008 -0.00005 2.00803 A30 2.13001 0.00000 0.00002 -0.00002 0.00000 2.13001 A31 2.14497 0.00001 -0.00006 0.00010 0.00004 2.14501 A32 1.60937 0.00001 0.00002 -0.00001 0.00002 1.60939 A33 1.95640 0.00001 0.00002 0.00000 0.00002 1.95643 A34 2.12874 0.00006 0.00000 0.00021 0.00021 2.12895 A35 2.19675 -0.00007 -0.00001 -0.00020 -0.00021 2.19654 A36 1.93587 0.00001 -0.00003 0.00004 0.00002 1.93588 A37 2.05938 0.00006 0.00005 0.00011 0.00016 2.05954 A38 2.28793 -0.00007 -0.00002 -0.00016 -0.00018 2.28775 A39 2.22914 0.00001 0.00004 0.00002 0.00006 2.22920 A40 2.13617 -0.00002 -0.00001 -0.00004 -0.00004 2.13613 A41 1.91571 0.00001 0.00001 0.00007 0.00007 1.91578 A42 2.00750 -0.00002 -0.00001 -0.00003 -0.00004 2.00746 A43 2.12901 0.00002 0.00002 0.00003 0.00005 2.12907 A44 2.14655 0.00001 0.00000 0.00001 0.00001 2.14656 A45 1.60839 -0.00002 0.00000 -0.00004 -0.00004 1.60835 A46 1.95585 0.00001 0.00002 0.00000 0.00002 1.95587 A47 2.13111 0.00001 0.00001 -0.00003 -0.00002 2.13109 A48 2.19516 -0.00003 -0.00004 0.00001 -0.00004 2.19513 A49 1.93723 0.00001 0.00000 0.00004 0.00004 1.93727 A50 2.06307 0.00008 0.00001 0.00019 0.00020 2.06328 A51 2.28284 -0.00009 -0.00002 -0.00023 -0.00025 2.28260 A52 2.23399 0.00004 0.00002 0.00007 0.00009 2.23408 A53 2.12959 -0.00006 -0.00003 -0.00006 -0.00009 2.12950 A54 1.91753 0.00002 0.00002 0.00006 0.00008 1.91761 A55 2.00001 -0.00002 -0.00001 -0.00003 -0.00004 1.99997 A56 2.13123 0.00001 0.00002 0.00000 0.00002 2.13125 A57 2.15171 0.00001 0.00000 0.00004 0.00004 2.15175 A58 1.59893 -0.00001 -0.00001 0.00000 -0.00001 1.59891 A59 1.94476 0.00001 0.00001 0.00002 0.00002 1.94478 A60 2.14182 -0.00003 0.00001 -0.00009 -0.00007 2.14175 A61 2.19656 0.00002 -0.00002 0.00007 0.00005 2.19661 A62 1.96328 0.00000 0.00001 0.00000 0.00001 1.96329 A63 2.07992 0.00000 -0.00001 0.00000 -0.00001 2.07991 A64 2.23995 0.00000 0.00000 -0.00001 -0.00001 2.23995 A65 1.96767 0.00001 0.00006 -0.00007 -0.00001 1.96766 A66 1.92262 -0.00003 0.00000 -0.00018 -0.00018 1.92245 A67 1.90049 0.00000 -0.00004 0.00006 0.00002 1.90051 A68 1.90445 0.00002 -0.00001 0.00013 0.00013 1.90458 A69 1.90798 0.00000 0.00000 0.00002 0.00002 1.90800 A70 1.85732 0.00000 -0.00001 0.00003 0.00002 1.85734 A71 1.93120 0.00002 0.00000 0.00007 0.00007 1.93128 A72 1.93275 0.00000 0.00000 0.00002 0.00001 1.93277 A73 1.94530 0.00000 0.00001 -0.00001 -0.00001 1.94530 A74 1.88746 -0.00001 0.00000 -0.00002 -0.00002 1.88744 A75 1.88430 -0.00001 0.00000 -0.00003 -0.00003 1.88427 A76 1.88071 0.00000 0.00000 -0.00004 -0.00004 1.88068 A77 1.96880 -0.00003 -0.00004 0.00000 -0.00004 1.96877 A78 1.91978 0.00001 -0.00001 0.00008 0.00007 1.91985 A79 1.90138 0.00001 0.00003 -0.00014 -0.00011 1.90127 A80 1.90524 0.00001 0.00001 0.00008 0.00009 1.90533 A81 1.90761 0.00000 0.00000 -0.00003 -0.00002 1.90759 A82 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A83 1.93119 -0.00001 -0.00001 -0.00002 -0.00003 1.93116 A84 1.93292 0.00002 0.00002 0.00009 0.00011 1.93303 A85 1.94597 -0.00001 -0.00003 -0.00001 -0.00004 1.94593 A86 1.88743 0.00000 0.00000 -0.00002 -0.00002 1.88741 A87 1.88351 0.00001 0.00002 -0.00002 0.00000 1.88351 A88 1.88067 0.00000 0.00001 -0.00003 -0.00002 1.88065 A89 2.01288 0.00000 -0.00005 0.00008 0.00003 2.01292 A90 1.89340 0.00000 0.00002 -0.00004 -0.00002 1.89338 A91 1.89267 0.00000 0.00000 -0.00001 -0.00001 1.89266 A92 1.90791 0.00000 0.00002 -0.00005 -0.00003 1.90788 A93 1.90771 0.00000 0.00000 0.00003 0.00002 1.90774 A94 1.84153 0.00000 0.00001 -0.00001 0.00000 1.84153 A95 1.92924 -0.00001 0.00000 -0.00006 -0.00006 1.92917 A96 1.94396 0.00000 0.00000 0.00000 0.00000 1.94396 A97 1.94448 0.00001 -0.00001 0.00009 0.00007 1.94455 A98 1.87959 0.00000 0.00001 -0.00003 -0.00003 1.87956 A99 1.87923 0.00000 0.00001 0.00000 0.00001 1.87924 A100 1.88469 0.00000 0.00000 0.00001 0.00000 1.88469 A101 2.28635 0.00016 -0.00032 0.00099 0.00067 2.28702 A102 2.06037 -0.00019 0.00025 -0.00104 -0.00078 2.05959 A103 1.93646 0.00003 0.00007 0.00005 0.00012 1.93658 A104 1.95406 -0.00008 -0.00008 -0.00017 -0.00025 1.95382 A105 2.19798 0.00011 -0.00010 0.00027 0.00017 2.19816 A106 2.12922 -0.00003 0.00009 0.00004 0.00013 2.12935 A107 1.60008 0.00002 0.00012 -0.00014 -0.00002 1.60006 A108 1.98867 0.00009 0.00003 0.00020 0.00022 1.98889 A109 2.14661 -0.00002 -0.00023 0.00048 0.00026 2.14687 A110 2.14790 -0.00007 0.00020 -0.00069 -0.00049 2.14741 A111 1.94541 -0.00006 -0.00013 0.00005 -0.00008 1.94533 A112 2.09614 0.00003 0.00014 0.00001 0.00014 2.09628 A113 2.24159 0.00003 0.00000 -0.00005 -0.00005 2.24153 A114 1.96781 0.00005 -0.00022 0.00095 0.00073 1.96854 A115 1.89957 -0.00001 -0.00019 0.00040 0.00021 1.89978 A116 1.92277 0.00004 0.00017 -0.00032 -0.00015 1.92262 A117 1.90817 -0.00004 -0.00008 -0.00007 -0.00015 1.90803 A118 1.90520 -0.00006 0.00026 -0.00083 -0.00057 1.90463 A119 1.85698 0.00001 0.00007 -0.00019 -0.00012 1.85687 A120 1.93213 0.00000 0.00007 -0.00024 -0.00017 1.93196 A121 1.94464 0.00000 -0.00032 0.00088 0.00056 1.94519 A122 1.93286 -0.00003 0.00021 -0.00046 -0.00025 1.93261 A123 1.88413 0.00000 0.00006 -0.00033 -0.00027 1.88386 A124 1.88744 0.00002 -0.00006 0.00026 0.00020 1.88764 A125 1.88051 0.00001 0.00004 -0.00011 -0.00007 1.88044 D1 -0.01956 0.00002 0.00002 0.00065 0.00067 -0.01889 D2 -3.12310 0.00000 -0.00014 0.00011 -0.00003 -3.12313 D3 3.10524 0.00003 0.00034 0.00047 0.00081 3.10605 D4 0.00169 0.00001 0.00018 -0.00006 0.00012 0.00181 D5 0.03033 -0.00003 0.00019 -0.00089 -0.00070 0.02963 D6 -3.09688 -0.00004 -0.00008 -0.00074 -0.00082 -3.09771 D7 -2.40921 0.00000 -0.00099 0.00222 0.00123 -2.40799 D8 0.79483 0.00002 -0.00070 0.00174 0.00104 0.79587 D9 0.71459 0.00001 -0.00066 0.00204 0.00138 0.71597 D10 -2.36455 0.00004 -0.00037 0.00156 0.00119 -2.36336 D11 -0.00605 0.00000 -0.00030 0.00003 -0.00027 -0.00631 D12 -3.10690 -0.00003 -0.00007 -0.00080 -0.00087 -3.10777 D13 3.09923 0.00002 -0.00014 0.00054 0.00040 3.09963 D14 -0.00163 -0.00001 0.00009 -0.00029 -0.00020 -0.00183 D15 -1.82202 0.00002 0.00062 -0.00008 0.00054 -1.82147 D16 2.34725 0.00002 0.00061 -0.00007 0.00055 2.34779 D17 0.32599 0.00001 0.00065 -0.00017 0.00048 0.32647 D18 1.36115 0.00000 0.00044 -0.00066 -0.00022 1.36093 D19 -0.75277 -0.00001 0.00043 -0.00065 -0.00022 -0.75299 D20 -2.77403 -0.00001 0.00047 -0.00076 -0.00029 -2.77431 D21 0.02859 -0.00002 0.00043 -0.00070 -0.00026 0.02833 D22 3.09995 -0.00005 -0.00011 -0.00169 -0.00180 3.09815 D23 3.12984 0.00000 0.00021 0.00013 0.00034 3.13017 D24 -0.08199 -0.00002 -0.00034 -0.00087 -0.00121 -0.08320 D25 -0.03312 0.00003 -0.00035 0.00089 0.00054 -0.03258 D26 -3.10925 0.00006 0.00015 0.00187 0.00201 -3.10723 D27 2.32480 -0.00001 -0.00225 0.00199 -0.00026 2.32454 D28 -0.81975 0.00004 -0.00072 0.00174 0.00102 -0.81873 D29 -0.89489 -0.00005 -0.00285 0.00085 -0.00200 -0.89689 D30 2.24374 0.00000 -0.00131 0.00060 -0.00071 2.24303 D31 -3.11038 0.00000 0.00019 -0.00050 -0.00031 -3.11069 D32 -1.01542 0.00000 0.00020 -0.00051 -0.00031 -1.01573 D33 1.07866 0.00000 0.00019 -0.00050 -0.00030 1.07836 D34 -1.00303 0.00000 0.00017 -0.00048 -0.00031 -1.00334 D35 1.09193 0.00000 0.00017 -0.00048 -0.00031 1.09163 D36 -3.09717 0.00000 0.00017 -0.00047 -0.00030 -3.09747 D37 1.02189 0.00000 0.00014 -0.00041 -0.00027 1.02162 D38 3.11685 0.00000 0.00014 -0.00041 -0.00027 3.11658 D39 -1.07225 0.00000 0.00014 -0.00040 -0.00026 -1.07251 D40 -3.09064 -0.00002 -0.00021 -0.00017 -0.00038 -3.09103 D41 0.06768 0.00000 -0.00006 0.00017 0.00011 0.06779 D42 -0.00507 -0.00004 -0.00047 0.00024 -0.00022 -0.00529 D43 -3.12993 -0.00002 -0.00032 0.00059 0.00027 -3.12966 D44 3.09398 0.00002 0.00040 -0.00013 0.00028 3.09426 D45 0.00479 0.00004 0.00065 -0.00053 0.00012 0.00490 D46 0.00256 0.00001 -0.00005 0.00029 0.00024 0.00280 D47 3.09265 0.00002 0.00024 0.00036 0.00060 3.09325 D48 3.12726 -0.00001 -0.00020 -0.00006 -0.00026 3.12700 D49 -0.06583 0.00000 0.00009 0.00000 0.00010 -0.06574 D50 -0.00345 -0.00004 -0.00069 0.00071 0.00001 -0.00344 D51 3.13331 -0.00003 -0.00055 0.00045 -0.00010 3.13321 D52 0.00122 0.00002 0.00055 -0.00069 -0.00014 0.00108 D53 -3.13471 0.00001 0.00038 -0.00039 -0.00001 -3.13472 D54 -3.08646 0.00001 0.00024 -0.00077 -0.00053 -3.08698 D55 0.06079 -0.00001 0.00008 -0.00047 -0.00039 0.06040 D56 -1.23114 0.00000 0.00001 -0.00044 -0.00043 -1.23157 D57 2.92014 -0.00002 -0.00002 -0.00043 -0.00046 2.91968 D58 0.88949 0.00000 0.00002 -0.00041 -0.00039 0.88909 D59 1.85156 0.00001 0.00034 -0.00036 -0.00001 1.85155 D60 -0.28035 0.00000 0.00031 -0.00035 -0.00004 -0.28039 D61 -2.31100 0.00001 0.00035 -0.00033 0.00002 -2.31097 D62 0.81846 0.00004 -0.00045 0.00334 0.00288 0.82134 D63 -2.24507 -0.00002 -0.00120 0.00237 0.00117 -2.24390 D64 -2.32912 0.00006 -0.00028 0.00302 0.00274 -2.32637 D65 0.89054 0.00000 -0.00103 0.00206 0.00103 0.89157 D66 -3.08243 0.00005 0.00036 0.00129 0.00165 -3.08078 D67 0.07523 0.00001 -0.00008 0.00002 -0.00006 0.07518 D68 -0.01086 0.00010 0.00103 0.00215 0.00318 -0.00768 D69 -3.13639 0.00006 0.00059 0.00089 0.00148 -3.13491 D70 3.08791 -0.00007 -0.00060 -0.00166 -0.00226 3.08565 D71 0.01192 -0.00012 -0.00123 -0.00247 -0.00370 0.00821 D72 0.00322 -0.00002 -0.00016 -0.00048 -0.00065 0.00257 D73 3.09789 -0.00003 -0.00036 -0.00108 -0.00144 3.09645 D74 3.12856 0.00002 0.00028 0.00079 0.00108 3.12964 D75 -0.05995 0.00001 0.00008 0.00020 0.00028 -0.05967 D76 -0.01035 0.00011 0.00116 0.00225 0.00341 -0.00693 D77 3.12358 0.00008 0.00067 0.00186 0.00253 3.12611 D78 0.00606 -0.00007 -0.00079 -0.00143 -0.00222 0.00384 D79 -3.12661 -0.00003 -0.00022 -0.00098 -0.00119 -3.12780 D80 -3.08655 -0.00006 -0.00058 -0.00080 -0.00139 -3.08793 D81 0.06397 -0.00002 -0.00001 -0.00035 -0.00036 0.06361 D82 -1.21380 0.00001 0.00007 -0.00001 0.00006 -1.21374 D83 2.93773 0.00001 0.00008 -0.00016 -0.00008 2.93766 D84 0.90773 0.00000 0.00007 -0.00014 -0.00007 0.90766 D85 1.87419 -0.00001 -0.00016 -0.00069 -0.00085 1.87334 D86 -0.25746 -0.00001 -0.00014 -0.00084 -0.00099 -0.25844 D87 -2.28746 -0.00001 -0.00016 -0.00082 -0.00098 -2.28844 D88 0.87142 0.00004 0.00007 0.00174 0.00181 0.87322 D89 -2.19372 0.00000 -0.00005 0.00038 0.00032 -2.19339 D90 -2.27963 0.00000 -0.00054 0.00126 0.00071 -2.27891 D91 0.93843 -0.00004 -0.00066 -0.00011 -0.00077 0.93766 D92 -3.09152 0.00002 0.00032 0.00015 0.00047 -3.09105 D93 0.07272 0.00000 0.00005 -0.00034 -0.00029 0.07243 D94 -0.01884 0.00005 0.00043 0.00137 0.00180 -0.01705 D95 -3.13779 0.00003 0.00015 0.00089 0.00104 -3.13675 D96 3.09817 -0.00003 -0.00036 -0.00058 -0.00095 3.09722 D97 0.02062 -0.00006 -0.00046 -0.00173 -0.00219 0.01843 D98 0.00574 -0.00001 -0.00014 -0.00010 -0.00024 0.00550 D99 -3.12563 -0.00001 -0.00027 -0.00006 -0.00033 -3.12596 D100 3.12439 0.00001 0.00014 0.00038 0.00053 3.12492 D101 -0.00698 0.00001 0.00001 0.00043 0.00044 -0.00654 D102 -0.01800 0.00006 0.00040 0.00173 0.00212 -0.01588 D103 3.11570 0.00003 0.00027 0.00074 0.00102 3.11672 D104 0.01053 -0.00004 -0.00023 -0.00125 -0.00148 0.00905 D105 -3.12229 0.00000 -0.00009 -0.00016 -0.00024 -3.12253 D106 3.14151 -0.00004 -0.00009 -0.00130 -0.00138 3.14012 D107 0.00870 0.00000 0.00006 -0.00021 -0.00015 0.00855 D108 3.12081 0.00000 -0.00003 0.00078 0.00075 3.12156 D109 0.97473 0.00000 -0.00004 0.00082 0.00078 0.97551 D110 -1.01712 0.00000 -0.00006 0.00086 0.00080 -1.01632 D111 -0.00904 0.00000 -0.00019 0.00083 0.00065 -0.00840 D112 -2.15513 0.00000 -0.00020 0.00088 0.00068 -2.15445 D113 2.13621 0.00000 -0.00022 0.00092 0.00069 2.13690 D114 3.12483 0.00000 -0.00014 0.00030 0.00016 3.12499 D115 -1.06566 0.00001 -0.00014 0.00034 0.00019 -1.06546 D116 1.02784 0.00000 -0.00014 0.00030 0.00015 1.02799 D117 -1.01625 -0.00001 -0.00010 0.00012 0.00002 -1.01623 D118 1.07645 0.00000 -0.00011 0.00016 0.00005 1.07650 D119 -3.11324 -0.00001 -0.00011 0.00011 0.00001 -3.11323 D120 1.00845 0.00000 -0.00012 0.00025 0.00013 1.00858 D121 3.10115 0.00001 -0.00013 0.00028 0.00016 3.10131 D122 -1.08854 0.00000 -0.00013 0.00024 0.00012 -1.08842 D123 3.12591 0.00000 -0.00003 -0.00008 -0.00011 3.12580 D124 -1.06451 0.00000 -0.00002 -0.00006 -0.00008 -1.06460 D125 1.02948 0.00000 -0.00002 -0.00004 -0.00006 1.02942 D126 -1.01747 0.00000 -0.00006 0.00007 0.00002 -1.01745 D127 1.07529 0.00000 -0.00005 0.00010 0.00004 1.07534 D128 -3.11389 0.00000 -0.00005 0.00012 0.00007 -3.11383 D129 1.00790 0.00000 -0.00004 0.00011 0.00007 1.00797 D130 3.10067 0.00000 -0.00004 0.00014 0.00009 3.10076 D131 -1.08852 0.00001 -0.00004 0.00015 0.00012 -1.08840 D132 -3.14057 0.00000 -0.00001 0.00006 0.00005 -3.14052 D133 -1.05172 0.00000 0.00000 -0.00002 -0.00003 -1.05175 D134 1.05388 0.00000 -0.00002 0.00005 0.00003 1.05391 D135 -1.00222 0.00000 0.00000 0.00002 0.00002 -1.00219 D136 1.08664 0.00000 0.00001 -0.00006 -0.00005 1.08658 D137 -3.09095 0.00000 -0.00001 0.00001 0.00000 -3.09095 D138 1.00537 0.00000 0.00002 0.00000 0.00002 1.00540 D139 3.09423 0.00000 0.00003 -0.00008 -0.00006 3.09417 D140 -1.08336 0.00000 0.00001 -0.00002 0.00000 -1.08336 D141 -3.13588 0.00001 0.00120 -0.00104 0.00016 -3.13572 D142 -0.06014 -0.00001 -0.00028 0.00146 0.00118 -0.05896 D143 0.00851 -0.00004 -0.00025 -0.00080 -0.00106 0.00746 D144 3.08425 -0.00005 -0.00173 0.00170 -0.00003 3.08422 D145 3.13255 -0.00001 -0.00086 0.00028 -0.00058 3.13197 D146 -0.01144 0.00003 0.00038 0.00008 0.00046 -0.01098 D147 0.00011 0.00003 -0.00007 0.00138 0.00131 0.00142 D148 3.13782 -0.00002 -0.00028 -0.00018 -0.00045 3.13737 D149 -3.07862 0.00004 0.00136 -0.00102 0.00034 -3.07828 D150 0.05910 -0.00001 0.00115 -0.00258 -0.00143 0.05767 D151 -1.81914 0.00000 0.00122 -0.00409 -0.00287 -1.82200 D152 2.34373 0.00002 0.00160 -0.00490 -0.00331 2.34042 D153 0.31394 -0.00001 0.00153 -0.00473 -0.00320 0.31073 D154 1.25043 -0.00002 -0.00041 -0.00136 -0.00176 1.24867 D155 -0.86989 0.00000 -0.00003 -0.00217 -0.00220 -0.87210 D156 -2.89968 -0.00003 -0.00010 -0.00200 -0.00210 -2.90178 D157 0.01151 -0.00001 -0.00042 0.00070 0.00028 0.01179 D158 -3.13952 0.00003 -0.00014 0.00141 0.00127 -3.13825 D159 -0.00885 -0.00001 0.00036 -0.00131 -0.00095 -0.00979 D160 -3.14002 -0.00005 0.00005 -0.00209 -0.00204 3.14112 D161 3.13662 0.00004 0.00057 0.00025 0.00082 3.13745 D162 0.00546 -0.00001 0.00026 -0.00054 -0.00028 0.00518 D163 -3.12406 0.00002 -0.00094 0.00267 0.00173 -3.12232 D164 -1.02710 0.00002 -0.00103 0.00268 0.00165 -1.02546 D165 1.06577 0.00001 -0.00105 0.00281 0.00176 1.06753 D166 -1.00862 0.00002 -0.00138 0.00376 0.00238 -1.00624 D167 1.08833 0.00002 -0.00147 0.00377 0.00230 1.09062 D168 -3.10198 0.00001 -0.00149 0.00390 0.00241 -3.09957 D169 1.01620 -0.00002 -0.00120 0.00304 0.00184 1.01804 D170 3.11315 -0.00003 -0.00129 0.00304 0.00176 3.11491 D171 -1.07716 -0.00003 -0.00130 0.00318 0.00187 -1.07529 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.029729 0.001800 NO RMS Displacement 0.007310 0.001200 NO Predicted change in Energy=-2.480937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.002618 0.207743 0.370488 2 6 0 3.513581 1.191691 1.194042 3 6 0 4.934588 1.270820 1.115374 4 6 0 5.520203 0.370097 0.261420 5 16 0 4.286911 -0.593090 -0.519965 6 1 0 5.519198 1.961382 1.710969 7 6 0 2.714325 2.071584 2.123723 8 6 0 2.529102 3.507584 1.602896 9 1 0 3.229136 2.107369 3.090137 10 1 0 1.737022 1.621890 2.311476 11 1 0 1.972086 4.110599 2.325246 12 1 0 3.493087 3.993197 1.429466 13 1 0 1.978256 3.516772 0.659253 14 6 0 1.636015 -0.246985 0.161053 15 6 0 1.187989 -1.539823 0.036489 16 16 0 0.302704 0.863828 -0.060213 17 6 0 -0.206068 -1.672543 -0.226903 18 1 0 1.849184 -2.390400 0.148344 19 6 0 -0.837850 -0.448021 -0.308901 20 6 0 -2.233985 -0.104615 -0.551143 21 6 0 -2.728939 0.836511 -1.419000 22 16 0 -3.546628 -0.815063 0.363245 23 6 0 -4.144747 1.004156 -1.383629 24 1 0 -2.085362 1.395492 -2.087348 25 6 0 -4.742380 0.170186 -0.461651 26 6 0 -6.146634 -0.005998 -0.104921 27 6 0 -6.705166 -0.013597 1.147705 28 16 0 -7.374327 -0.357872 -1.307272 29 6 0 -8.111180 -0.275241 1.170874 30 1 0 -6.122610 0.185114 2.039193 31 6 0 -8.603560 -0.472313 -0.089749 32 1 0 -9.621269 -0.671341 -0.387137 33 6 0 -0.852569 -3.018053 -0.453024 34 6 0 -0.450919 -3.652766 -1.796123 35 1 0 -1.938416 -2.924652 -0.412503 36 1 0 -0.568770 -3.689962 0.364765 37 1 0 -0.923954 -4.631148 -1.917125 38 1 0 -0.760366 -3.019578 -2.631263 39 1 0 0.631232 -3.790670 -1.865486 40 6 0 -4.851907 2.035655 -2.229326 41 6 0 -4.565985 3.477524 -1.774334 42 1 0 -5.928272 1.860470 -2.208891 43 1 0 -4.538000 1.916096 -3.272460 44 1 0 -5.081371 4.194674 -2.419120 45 1 0 -4.908342 3.634990 -0.748509 46 1 0 -3.496982 3.703367 -1.807320 47 6 0 -8.914873 -0.306469 2.449715 48 6 0 -10.410699 -0.575052 2.276231 49 1 0 -8.775865 0.648313 2.971114 50 1 0 -8.484192 -1.067579 3.111655 51 1 0 -10.914168 -0.579621 3.245753 52 1 0 -10.884762 0.193294 1.659231 53 1 0 -10.590077 -1.545097 1.804452 54 6 0 6.934628 0.238351 -0.068986 55 6 0 7.749980 -0.873333 -0.135308 56 16 0 7.828450 1.697625 -0.465357 57 6 0 9.091600 -0.531680 -0.496555 58 6 0 9.288144 0.801594 -0.696673 59 1 0 9.880993 -1.266431 -0.596462 60 1 0 10.198258 1.311401 -0.973214 61 6 0 7.349200 -2.287868 0.206969 62 6 0 7.902613 -2.751964 1.565872 63 1 0 7.711295 -2.958791 -0.580273 64 1 0 6.262537 -2.379433 0.213575 65 1 0 7.608721 -3.785263 1.770276 66 1 0 8.994276 -2.701112 1.591390 67 1 0 7.520995 -2.123228 2.374060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2437892 0.0270380 0.0261429 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.7226825094 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81432846 A.U. after 11 cycles Convg = 0.5965D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039786 0.000000478 -0.000012445 2 6 0.000008415 -0.000011488 0.000034645 3 6 -0.000000536 -0.000011482 -0.000012019 4 6 0.000029455 0.000014064 0.000004884 5 16 -0.000047245 -0.000008641 -0.000000836 6 1 0.000006548 0.000003534 0.000000792 7 6 -0.000010613 -0.000005522 -0.000006776 8 6 0.000006043 0.000002874 0.000000683 9 1 -0.000002278 -0.000002576 -0.000004133 10 1 0.000004020 0.000003460 0.000004254 11 1 0.000002109 -0.000000425 0.000001918 12 1 -0.000003062 0.000004285 0.000001038 13 1 0.000000579 -0.000001403 -0.000007096 14 6 -0.000048464 -0.000052802 0.000004909 15 6 0.000007622 -0.000002516 0.000009102 16 16 0.000030951 0.000071256 -0.000037692 17 6 0.000012051 0.000046829 -0.000014564 18 1 0.000004405 0.000009895 -0.000000997 19 6 0.000020038 -0.000075965 0.000019848 20 6 -0.000035802 0.000016276 -0.000047590 21 6 0.000013005 -0.000010006 0.000016220 22 16 -0.000021101 -0.000003865 0.000065164 23 6 -0.000020203 -0.000008149 0.000003912 24 1 0.000001170 -0.000004025 0.000004472 25 6 0.000025084 0.000004441 -0.000017411 26 6 -0.000030617 0.000031060 0.000029732 27 6 0.000017806 -0.000010467 -0.000007914 28 16 0.000030341 -0.000050229 -0.000056166 29 6 -0.000007982 -0.000003670 -0.000020986 30 1 0.000007165 -0.000007137 -0.000006653 31 6 -0.000020024 0.000036952 0.000055351 32 1 -0.000007187 -0.000000609 0.000001951 33 6 -0.000007438 0.000021842 0.000000701 34 6 -0.000004833 -0.000006543 -0.000010279 35 1 -0.000004357 0.000000036 0.000004797 36 1 0.000001533 0.000002475 0.000003361 37 1 0.000003819 0.000003334 -0.000005764 38 1 -0.000000556 -0.000000951 -0.000000858 39 1 -0.000001185 -0.000001150 0.000001329 40 6 0.000004545 -0.000002779 -0.000001877 41 6 -0.000006187 -0.000004343 0.000003281 42 1 -0.000002112 0.000007328 0.000000167 43 1 0.000001680 -0.000000184 0.000005483 44 1 -0.000002270 0.000000178 0.000000704 45 1 -0.000000130 -0.000001443 -0.000001941 46 1 0.000001428 -0.000001945 -0.000002622 47 6 0.000005248 -0.000013892 -0.000014682 48 6 0.000010650 0.000002922 0.000003479 49 1 -0.000003321 0.000005116 0.000003659 50 1 -0.000003300 -0.000004377 0.000004946 51 1 0.000000310 -0.000002636 0.000002971 52 1 -0.000001867 -0.000001487 0.000001221 53 1 0.000002440 0.000001261 -0.000000337 54 6 0.000013908 -0.000046006 -0.000053300 55 6 0.000012300 0.000080280 -0.000044662 56 16 -0.000027711 0.000003611 0.000069775 57 6 -0.000038647 -0.000068909 0.000019583 58 6 0.000071326 0.000083294 0.000011385 59 1 0.000002315 -0.000013981 -0.000004967 60 1 0.000002464 -0.000001763 0.000007905 61 6 0.000032221 0.000035892 -0.000007917 62 6 0.000001586 -0.000031115 -0.000021584 63 1 -0.000024250 -0.000014369 0.000051166 64 1 -0.000050905 -0.000035244 -0.000056582 65 1 -0.000009461 0.000002207 -0.000004037 66 1 0.000020263 0.000042024 0.000005565 67 1 -0.000010981 -0.000013111 0.000024334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083294 RMS 0.000023702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068753 RMS 0.000014706 Search for a local minimum. Step number 19 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 Trust test= 8.46D-01 RLast= 1.54D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00065 0.00250 0.00251 0.00256 0.00284 Eigenvalues --- 0.00373 0.00431 0.00588 0.00629 0.00637 Eigenvalues --- 0.00640 0.00949 0.01209 0.01301 0.01323 Eigenvalues --- 0.01355 0.01385 0.01427 0.01462 0.01484 Eigenvalues --- 0.01585 0.01658 0.01674 0.01682 0.01705 Eigenvalues --- 0.01753 0.01765 0.01815 0.01927 0.01956 Eigenvalues --- 0.02031 0.02071 0.02076 0.02103 0.02121 Eigenvalues --- 0.02150 0.02169 0.02178 0.02211 0.02273 Eigenvalues --- 0.02383 0.02760 0.03301 0.03773 0.03883 Eigenvalues --- 0.03948 0.04021 0.04044 0.04389 0.05332 Eigenvalues --- 0.05350 0.05371 0.05371 0.05417 0.05419 Eigenvalues --- 0.05424 0.05451 0.05473 0.05491 0.05492 Eigenvalues --- 0.05564 0.05603 0.05764 0.05846 0.09277 Eigenvalues --- 0.09378 0.09395 0.09529 0.09847 0.12816 Eigenvalues --- 0.12863 0.12868 0.12948 0.13151 0.13904 Eigenvalues --- 0.15381 0.15947 0.15951 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16007 0.16014 0.16019 0.16036 0.16137 Eigenvalues --- 0.16266 0.20771 0.21808 0.21959 0.21980 Eigenvalues --- 0.22022 0.22243 0.22705 0.23461 0.23497 Eigenvalues --- 0.23603 0.23736 0.23799 0.24230 0.24443 Eigenvalues --- 0.24862 0.24920 0.24957 0.24965 0.24980 Eigenvalues --- 0.24986 0.25001 0.25036 0.25082 0.25145 Eigenvalues --- 0.25301 0.25535 0.26104 0.26960 0.28619 Eigenvalues --- 0.28625 0.28652 0.28877 0.29422 0.29462 Eigenvalues --- 0.29511 0.29594 0.29667 0.30021 0.30124 Eigenvalues --- 0.30799 0.31299 0.31337 0.31386 0.31396 Eigenvalues --- 0.31458 0.31837 0.31873 0.31892 0.32171 Eigenvalues --- 0.32712 0.33141 0.34043 0.34045 0.34119 Eigenvalues --- 0.34149 0.34162 0.34163 0.34407 0.34408 Eigenvalues --- 0.34412 0.34412 0.34417 0.34430 0.34455 Eigenvalues --- 0.34460 0.34490 0.34493 0.34507 0.34530 Eigenvalues --- 0.34576 0.34743 0.34747 0.34983 0.35570 Eigenvalues --- 0.35596 0.35604 0.35615 0.36144 0.36217 Eigenvalues --- 0.36965 0.37008 0.37193 0.37386 0.39183 Eigenvalues --- 0.39841 0.40065 0.40340 0.40466 0.43035 Eigenvalues --- 0.46448 0.46613 0.46752 0.47458 0.49111 Eigenvalues --- 0.49405 0.49624 0.50633 0.51665 0.55151 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.53250986D-06. Quartic linear search produced a step of -0.12392. Iteration 1 RMS(Cart)= 0.00597363 RMS(Int)= 0.00000974 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60993 0.00002 -0.00001 0.00004 0.00004 2.60997 R2 3.31842 -0.00003 0.00001 -0.00016 -0.00015 3.31827 R3 2.75034 0.00003 -0.00001 0.00007 0.00007 2.75041 R4 2.69358 0.00000 0.00001 -0.00009 -0.00009 2.69349 R5 2.85175 0.00000 0.00000 0.00002 0.00002 2.85177 R6 2.59346 0.00000 0.00000 0.00006 0.00006 2.59353 R7 2.04700 0.00000 0.00000 0.00001 0.00001 2.04700 R8 3.30529 0.00002 0.00001 0.00005 0.00007 3.30536 R9 2.75610 -0.00001 -0.00001 -0.00007 -0.00007 2.75603 R10 2.90776 0.00000 0.00000 -0.00001 -0.00001 2.90776 R11 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R12 2.06370 -0.00001 0.00000 -0.00002 -0.00002 2.06368 R13 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06489 0.00000 0.00000 0.00001 0.00001 2.06490 R16 2.59635 0.00000 0.00000 0.00000 0.00000 2.59634 R17 3.30599 0.00000 0.00000 -0.00001 -0.00001 3.30598 R18 2.69270 0.00001 -0.00001 0.00006 0.00005 2.69275 R19 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R20 3.31842 -0.00001 0.00001 -0.00007 -0.00006 3.31836 R21 2.60846 -0.00002 0.00001 -0.00009 -0.00008 2.60838 R22 2.85311 0.00000 0.00001 -0.00003 -0.00002 2.85309 R23 2.75525 0.00003 0.00000 0.00009 0.00008 2.75533 R24 2.59373 -0.00002 0.00000 -0.00004 -0.00004 2.59369 R25 3.30776 0.00000 0.00000 -0.00002 -0.00002 3.30774 R26 2.69501 0.00001 0.00000 0.00002 0.00002 2.69503 R27 2.04697 0.00000 0.00000 0.00000 0.00000 2.04696 R28 3.31699 -0.00001 0.00000 -0.00003 -0.00003 3.31696 R29 2.60667 -0.00001 0.00001 -0.00002 -0.00002 2.60665 R30 2.85297 0.00000 0.00000 -0.00001 -0.00001 2.85296 R31 2.75811 0.00000 0.00000 0.00002 0.00002 2.75813 R32 2.59181 -0.00001 0.00000 -0.00002 -0.00002 2.59179 R33 3.31468 0.00000 0.00001 -0.00002 -0.00001 3.31467 R34 2.70295 0.00001 0.00000 0.00001 0.00001 2.70296 R35 2.04720 0.00000 0.00000 0.00001 0.00000 2.04721 R36 3.27663 0.00000 0.00000 0.00000 0.00000 3.27663 R37 2.58447 -0.00001 0.00000 -0.00001 -0.00001 2.58446 R38 2.85488 -0.00001 0.00001 -0.00003 -0.00002 2.85486 R39 2.03861 0.00000 0.00000 0.00001 0.00001 2.03862 R40 2.90803 0.00001 0.00000 0.00003 0.00002 2.90805 R41 2.06095 0.00000 -0.00001 0.00003 0.00002 2.06098 R42 2.07077 0.00000 0.00000 -0.00001 -0.00001 2.07076 R43 2.06632 0.00000 0.00000 0.00001 0.00001 2.06633 R44 2.06503 0.00000 0.00000 -0.00001 0.00000 2.06503 R45 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R46 2.90782 0.00000 0.00000 0.00000 0.00000 2.90782 R47 2.06116 0.00000 0.00000 0.00001 0.00001 2.06117 R48 2.07092 0.00000 0.00000 -0.00001 0.00000 2.07091 R49 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R50 2.06519 0.00000 0.00000 0.00001 0.00000 2.06519 R51 2.06565 0.00000 0.00000 0.00001 0.00001 2.06566 R52 2.89056 -0.00001 0.00000 -0.00003 -0.00003 2.89053 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-1.82200 0.00000 0.00036 -0.00749 -0.00713 -1.82913 D152 2.34042 0.00002 0.00041 -0.00749 -0.00708 2.33334 D153 0.31073 0.00000 0.00040 -0.00749 -0.00709 0.30364 D154 1.24867 -0.00003 0.00022 -0.00772 -0.00750 1.24117 D155 -0.87210 0.00000 0.00027 -0.00772 -0.00745 -0.87954 D156 -2.90178 -0.00003 0.00026 -0.00773 -0.00747 -2.90924 D157 0.01179 -0.00002 -0.00003 -0.00071 -0.00075 0.01104 D158 -3.13825 0.00000 -0.00016 0.00074 0.00059 -3.13766 D159 -0.00979 0.00003 0.00012 0.00071 0.00083 -0.00897 D160 3.14112 0.00000 0.00025 -0.00090 -0.00064 3.14048 D161 3.13745 0.00002 -0.00010 0.00107 0.00097 3.13841 D162 0.00518 -0.00001 0.00003 -0.00054 -0.00050 0.00467 D163 -3.12232 0.00002 -0.00021 0.00127 0.00105 -3.12127 D164 -1.02546 0.00002 -0.00020 0.00117 0.00096 -1.02449 D165 1.06753 0.00001 -0.00022 0.00122 0.00100 1.06853 D166 -1.00624 0.00000 -0.00030 0.00143 0.00113 -1.00511 D167 1.09062 -0.00001 -0.00028 0.00133 0.00104 1.09167 D168 -3.09957 -0.00001 -0.00030 0.00138 0.00108 -3.09849 D169 1.01804 -0.00001 -0.00023 0.00096 0.00074 1.01877 D170 3.11491 -0.00001 -0.00022 0.00087 0.00065 3.11555 D171 -1.07529 -0.00002 -0.00023 0.00092 0.00069 -1.07461 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.035170 0.001800 NO RMS Displacement 0.005975 0.001200 NO Predicted change in Energy=-8.275273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002231 -0.207308 0.371668 2 6 0 -3.512840 -1.192719 1.193725 3 6 0 -4.933763 -1.272311 1.114833 4 6 0 -5.519785 -0.370617 0.262129 5 16 0 -4.286756 0.594348 -0.517553 6 1 0 -5.518099 -1.964235 1.709119 7 6 0 -2.713103 -2.073893 2.121792 8 6 0 -2.527516 -3.508917 1.598421 9 1 0 -3.227668 -2.111467 3.088268 10 1 0 -1.735899 -1.624214 2.310048 11 1 0 -1.970059 -4.112983 2.319552 12 1 0 -3.491354 -3.994612 1.424407 13 1 0 -1.976931 -3.516211 0.654606 14 6 0 -1.635704 0.247895 0.162528 15 6 0 -1.187550 1.540975 0.040972 16 16 0 -0.302970 -0.862619 -0.063630 17 6 0 0.206457 1.674076 -0.222648 18 1 0 -1.848508 2.391371 0.155575 19 6 0 0.837984 0.449685 -0.307807 20 6 0 2.234147 0.106789 -0.550879 21 6 0 2.729148 -0.830660 -1.422646 22 16 0 3.546552 0.812463 0.367520 23 6 0 4.144960 -0.998480 -1.387821 24 1 0 2.085653 -1.386529 -2.093661 25 6 0 4.742482 -0.168464 -0.462224 26 6 0 6.146749 0.006341 -0.104832 27 6 0 6.705444 0.007878 1.147732 28 16 0 7.373998 0.365315 -1.305530 29 6 0 8.111495 0.269269 1.171930 30 1 0 6.123022 -0.195259 2.038313 31 6 0 8.603709 0.472270 -0.087812 32 1 0 9.621410 0.672558 -0.384395 33 6 0 0.853504 3.019937 -0.445022 34 6 0 0.452213 3.658606 -1.786366 35 1 0 1.939314 2.925894 -0.404641 36 1 0 0.569927 3.689668 0.374623 37 1 0 0.925602 4.637158 -1.904632 38 1 0 0.761456 3.027652 -2.623267 39 1 0 -0.629883 3.797105 -1.855396 40 6 0 4.852194 -2.026176 -2.238067 41 6 0 4.567270 -3.469997 -1.788678 42 1 0 5.928490 -1.850554 -2.217614 43 1 0 4.537563 -1.902586 -3.280510 44 1 0 5.082625 -4.184308 -2.436636 45 1 0 4.910315 -3.631402 -0.763693 46 1 0 3.498352 -3.696220 -1.821928 47 6 0 8.915440 0.293952 2.450741 48 6 0 10.411134 0.563878 2.278327 49 1 0 8.776854 -0.663658 2.967052 50 1 0 8.484701 1.051382 3.116853 51 1 0 10.914783 0.563553 3.247767 52 1 0 10.885306 -0.201121 1.657266 53 1 0 10.590136 1.536408 1.811546 54 6 0 -6.934208 -0.240029 -0.068580 55 6 0 -7.750689 0.870727 -0.136331 56 16 0 -7.826771 -1.700945 -0.462456 57 6 0 -9.092064 0.527036 -0.496778 58 6 0 -9.287295 -0.806649 -0.695482 59 1 0 -9.882470 1.260635 -0.597086 60 1 0 -10.197082 -1.317806 -0.970656 61 6 0 -7.351538 2.286171 0.204132 62 6 0 -7.913661 2.755258 1.557722 63 1 0 -7.708033 2.954764 -0.587615 64 1 0 -6.264856 2.377522 0.217791 65 1 0 -7.621326 3.789425 1.759929 66 1 0 -9.005465 2.704250 1.576577 67 1 0 -7.536996 2.129689 2.370738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2437747 0.0270343 0.0261399 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.5685230716 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81432916 A.U. after 18 cycles Convg = 0.5704D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038781 0.000016227 -0.000000357 2 6 -0.000018776 -0.000004744 0.000006980 3 6 0.000003126 -0.000008083 0.000012210 4 6 0.000006950 0.000022442 -0.000012509 5 16 0.000010911 -0.000007171 -0.000012018 6 1 0.000002273 -0.000008176 -0.000002319 7 6 -0.000000306 -0.000002159 -0.000008618 8 6 0.000003301 0.000001619 0.000003042 9 1 -0.000001291 -0.000001153 -0.000002201 10 1 0.000001011 0.000001941 -0.000003628 11 1 0.000001639 0.000000413 0.000001774 12 1 -0.000001378 0.000002738 0.000000459 13 1 -0.000000253 -0.000002322 -0.000002796 14 6 -0.000015037 0.000006827 -0.000030027 15 6 -0.000006454 -0.000024673 0.000023624 16 16 -0.000006645 -0.000023105 0.000020451 17 6 0.000000666 -0.000009903 -0.000001268 18 1 0.000002179 0.000005328 -0.000002057 19 6 0.000028622 0.000006531 0.000009530 20 6 -0.000030030 0.000024507 0.000001048 21 6 0.000012012 -0.000003488 -0.000010858 22 16 0.000012306 0.000007419 -0.000011778 23 6 -0.000013088 0.000001017 -0.000020627 24 1 0.000000634 -0.000000662 0.000001124 25 6 0.000012800 -0.000014903 0.000022749 26 6 -0.000000326 -0.000019918 -0.000004056 27 6 -0.000000181 0.000012647 0.000007580 28 16 -0.000008652 0.000020780 0.000022895 29 6 -0.000007623 0.000012951 0.000011807 30 1 0.000000359 -0.000000282 0.000000955 31 6 0.000008326 -0.000020382 -0.000015753 32 1 0.000000976 -0.000007295 -0.000004106 33 6 -0.000008561 0.000008988 -0.000002953 34 6 -0.000002180 -0.000004055 -0.000002269 35 1 0.000001597 0.000002800 0.000001806 36 1 0.000001665 -0.000001184 -0.000002433 37 1 -0.000000961 -0.000000317 0.000002900 38 1 -0.000002038 0.000001290 -0.000000811 39 1 0.000000823 -0.000000961 0.000000861 40 6 0.000003524 0.000001495 -0.000011980 41 6 -0.000005177 -0.000006266 0.000010917 42 1 0.000001018 -0.000000808 -0.000004462 43 1 -0.000001102 0.000002772 0.000008600 44 1 -0.000001151 -0.000000306 0.000000234 45 1 0.000000382 -0.000001233 -0.000006274 46 1 0.000000982 -0.000002324 -0.000001639 47 6 -0.000007662 -0.000003212 -0.000007197 48 6 0.000004953 -0.000000923 0.000003400 49 1 -0.000006342 -0.000002693 0.000004327 50 1 0.000001231 0.000000510 0.000002628 51 1 -0.000002250 -0.000002055 0.000000939 52 1 -0.000002977 -0.000001855 0.000001649 53 1 0.000005088 0.000001757 0.000000944 54 6 0.000008065 -0.000038566 0.000010597 55 6 0.000002840 0.000031151 0.000025997 56 16 -0.000027516 0.000041336 -0.000000689 57 6 -0.000003603 -0.000028475 -0.000012027 58 6 0.000024482 -0.000013717 0.000034953 59 1 0.000001578 -0.000003716 -0.000028865 60 1 -0.000003301 0.000002028 -0.000009701 61 6 0.000001920 0.000025946 -0.000052781 62 6 0.000003869 -0.000020043 0.000025148 63 1 -0.000006937 -0.000003447 0.000027732 64 1 -0.000019889 0.000007739 -0.000026972 65 1 -0.000016329 -0.000000418 0.000002651 66 1 0.000008004 0.000033178 -0.000002047 67 1 0.000009123 -0.000009384 0.000005566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052781 RMS 0.000012912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079701 RMS 0.000011817 Search for a local minimum. Step number 20 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 Trust test= 8.42D-01 RLast= 2.06D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00248 0.00251 0.00256 0.00270 Eigenvalues --- 0.00373 0.00435 0.00587 0.00612 0.00632 Eigenvalues --- 0.00639 0.00830 0.01232 0.01298 0.01303 Eigenvalues --- 0.01357 0.01405 0.01424 0.01448 0.01489 Eigenvalues --- 0.01620 0.01658 0.01673 0.01682 0.01707 Eigenvalues --- 0.01757 0.01780 0.01837 0.01928 0.01998 Eigenvalues --- 0.02032 0.02070 0.02082 0.02105 0.02134 Eigenvalues --- 0.02150 0.02166 0.02205 0.02215 0.02320 Eigenvalues --- 0.02413 0.02977 0.03754 0.03802 0.03945 Eigenvalues --- 0.03972 0.04036 0.04075 0.04312 0.05331 Eigenvalues --- 0.05350 0.05370 0.05371 0.05417 0.05420 Eigenvalues --- 0.05424 0.05451 0.05472 0.05491 0.05492 Eigenvalues --- 0.05564 0.05634 0.05763 0.05835 0.09256 Eigenvalues --- 0.09380 0.09399 0.09529 0.09847 0.12828 Eigenvalues --- 0.12862 0.12883 0.12948 0.13156 0.13851 Eigenvalues --- 0.15581 0.15948 0.15956 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16004 0.16011 0.16018 0.16048 0.16146 Eigenvalues --- 0.16249 0.20618 0.21914 0.21950 0.21973 Eigenvalues --- 0.22025 0.22314 0.23016 0.23439 0.23506 Eigenvalues --- 0.23599 0.23675 0.23802 0.24092 0.24369 Eigenvalues --- 0.24878 0.24920 0.24962 0.24972 0.24986 Eigenvalues --- 0.24997 0.25006 0.25048 0.25092 0.25283 Eigenvalues --- 0.25348 0.25648 0.26087 0.26966 0.28621 Eigenvalues --- 0.28625 0.28651 0.29048 0.29427 0.29461 Eigenvalues --- 0.29508 0.29598 0.29683 0.30024 0.30128 Eigenvalues --- 0.31002 0.31305 0.31338 0.31387 0.31398 Eigenvalues --- 0.31467 0.31832 0.31866 0.31889 0.32105 Eigenvalues --- 0.32686 0.33342 0.34044 0.34049 0.34125 Eigenvalues --- 0.34149 0.34162 0.34164 0.34407 0.34408 Eigenvalues --- 0.34412 0.34412 0.34419 0.34430 0.34455 Eigenvalues --- 0.34460 0.34490 0.34494 0.34507 0.34531 Eigenvalues --- 0.34579 0.34744 0.34747 0.35030 0.35573 Eigenvalues --- 0.35596 0.35604 0.35615 0.36143 0.36161 Eigenvalues --- 0.36932 0.37009 0.37196 0.37382 0.39383 Eigenvalues --- 0.39845 0.40173 0.40351 0.40463 0.43233 Eigenvalues --- 0.46485 0.46621 0.46777 0.47461 0.49088 Eigenvalues --- 0.49358 0.49566 0.50629 0.51672 0.56179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.09631400D-07. Quartic linear search produced a step of -0.11224. Iteration 1 RMS(Cart)= 0.00423660 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60997 0.00000 0.00000 0.00001 0.00000 2.60997 R2 3.31827 -0.00001 0.00002 -0.00011 -0.00009 3.31817 R3 2.75041 0.00001 -0.00001 0.00008 0.00007 2.75048 R4 2.69349 0.00001 0.00001 -0.00003 -0.00002 2.69347 R5 2.85177 -0.00001 0.00000 0.00000 0.00000 2.85177 R6 2.59353 0.00001 -0.00001 0.00005 0.00004 2.59357 R7 2.04700 0.00000 0.00000 0.00001 0.00001 2.04701 R8 3.30536 0.00000 -0.00001 0.00006 0.00005 3.30541 R9 2.75603 -0.00002 0.00001 -0.00008 -0.00007 2.75596 R10 2.90776 0.00000 0.00000 0.00000 0.00000 2.90776 R11 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R12 2.06368 0.00000 0.00000 -0.00001 -0.00001 2.06368 R13 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06591 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59634 -0.00001 0.00000 -0.00004 -0.00004 2.59631 R17 3.30598 0.00000 0.00000 -0.00001 -0.00001 3.30597 R18 2.69275 0.00000 -0.00001 0.00004 0.00003 2.69279 R19 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R20 3.31836 0.00000 0.00001 -0.00003 -0.00003 3.31833 R21 2.60838 0.00000 0.00001 -0.00004 -0.00003 2.60835 R22 2.85309 0.00000 0.00000 0.00000 0.00000 2.85308 R23 2.75533 0.00002 -0.00001 0.00010 0.00009 2.75542 R24 2.59369 -0.00001 0.00000 -0.00004 -0.00003 2.59366 R25 3.30774 -0.00001 0.00000 -0.00003 -0.00002 3.30772 R26 2.69503 0.00001 0.00000 0.00003 0.00003 2.69506 R27 2.04696 0.00000 0.00000 0.00000 0.00000 2.04697 R28 3.31696 0.00000 0.00000 -0.00003 -0.00002 3.31694 R29 2.60665 -0.00001 0.00000 -0.00002 -0.00002 2.60663 R30 2.85296 0.00000 0.00000 -0.00001 -0.00001 2.85294 R31 2.75813 0.00001 0.00000 0.00002 0.00002 2.75815 R32 2.59179 0.00000 0.00000 -0.00001 -0.00001 2.59179 R33 3.31467 0.00000 0.00000 -0.00001 0.00000 3.31466 R34 2.70296 0.00001 0.00000 0.00003 0.00003 2.70299 R35 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R36 3.27663 0.00000 0.00000 -0.00001 0.00000 3.27662 R37 2.58446 -0.00001 0.00000 -0.00001 -0.00001 2.58445 R38 2.85486 0.00001 0.00000 0.00000 0.00000 2.85486 R39 2.03862 0.00000 0.00000 0.00001 0.00000 2.03863 R40 2.90805 0.00000 0.00000 0.00000 0.00000 2.90805 R41 2.06098 0.00000 0.00000 0.00001 0.00000 2.06098 R42 2.07076 0.00000 0.00000 0.00000 0.00000 2.07076 R43 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R44 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R45 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R46 2.90782 0.00000 0.00000 0.00000 0.00000 2.90781 R47 2.06117 0.00000 0.00000 0.00001 0.00000 2.06117 R48 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R49 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R50 2.06519 0.00000 0.00000 -0.00001 -0.00001 2.06518 R51 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R52 2.89053 -0.00001 0.00000 -0.00003 -0.00003 2.89051 R53 2.07251 0.00000 0.00000 0.00001 0.00001 2.07252 R54 2.07263 0.00000 0.00000 0.00000 0.00000 2.07263 R55 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R56 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R57 2.06641 0.00000 0.00000 0.00000 0.00000 2.06642 R58 2.60824 -0.00005 0.00000 -0.00005 -0.00005 2.60819 R59 3.31973 0.00001 -0.00003 0.00019 0.00016 3.31989 R60 2.70392 -0.00003 -0.00001 -0.00002 -0.00003 2.70389 R61 2.85262 -0.00001 0.00000 -0.00004 -0.00005 2.85258 R62 3.26611 0.00004 -0.00001 0.00017 0.00016 3.26627 R63 2.57469 0.00003 0.00000 0.00004 0.00003 2.57472 R64 2.04664 0.00001 0.00000 0.00003 0.00004 2.04668 R65 2.03943 -0.00001 0.00000 0.00000 -0.00001 2.03942 R66 2.90811 0.00001 0.00000 0.00010 0.00011 2.90822 R67 2.07093 -0.00003 0.00000 -0.00004 -0.00004 2.07088 R68 2.06094 0.00003 -0.00001 0.00009 0.00008 2.06101 R69 2.06651 0.00000 0.00000 0.00001 0.00001 2.06651 R70 2.06577 0.00001 0.00000 0.00002 0.00002 2.06579 R71 2.06509 0.00000 -0.00001 0.00005 0.00004 2.06512 A1 1.93552 0.00002 0.00000 0.00006 0.00006 1.93559 A2 2.28602 -0.00003 0.00000 -0.00009 -0.00009 2.28593 A3 2.06154 0.00001 0.00000 0.00004 0.00004 2.06157 A4 1.95568 0.00000 0.00000 -0.00002 -0.00002 1.95567 A5 2.19781 -0.00001 0.00001 -0.00011 -0.00010 2.19771 A6 2.12909 0.00002 -0.00001 0.00013 0.00012 2.12921 A7 2.00796 -0.00001 -0.00001 0.00000 -0.00001 2.00795 A8 2.14489 0.00001 0.00000 0.00001 0.00002 2.14490 A9 2.12963 0.00001 0.00001 0.00000 0.00000 2.12963 A10 1.91602 0.00001 0.00001 -0.00001 0.00000 1.91602 A11 2.23169 0.00002 0.00004 -0.00009 -0.00005 2.23164 A12 2.13317 -0.00003 -0.00004 0.00012 0.00007 2.13324 A13 1.60889 -0.00001 -0.00001 -0.00001 -0.00002 1.60887 A14 1.98155 0.00000 0.00001 -0.00005 -0.00004 1.98151 A15 1.88982 0.00000 0.00000 0.00005 0.00004 1.88986 A16 1.91749 0.00000 0.00000 -0.00004 -0.00004 1.91745 A17 1.90151 0.00000 -0.00001 0.00006 0.00005 1.90156 A18 1.91212 0.00000 0.00000 -0.00003 -0.00002 1.91210 A19 1.85702 0.00000 0.00000 0.00002 0.00001 1.85703 A20 1.93090 0.00000 0.00000 0.00001 0.00001 1.93092 A21 1.94136 0.00001 0.00000 0.00006 0.00006 1.94141 A22 1.93991 -0.00001 0.00001 -0.00007 -0.00006 1.93985 A23 1.88494 0.00000 0.00000 -0.00001 -0.00001 1.88493 A24 1.88501 0.00000 0.00000 0.00001 0.00001 1.88501 A25 1.87946 0.00000 0.00000 0.00000 0.00000 1.87946 A26 2.23106 0.00000 -0.00001 0.00008 0.00007 2.23112 A27 2.13566 -0.00001 0.00002 -0.00015 -0.00013 2.13553 A28 1.91506 0.00001 0.00000 0.00006 0.00006 1.91512 A29 2.00797 -0.00001 0.00001 -0.00006 -0.00005 2.00792 A30 2.13001 0.00000 0.00000 0.00000 0.00000 2.13001 A31 2.14506 0.00000 -0.00001 0.00006 0.00005 2.14511 A32 1.60937 -0.00001 0.00000 -0.00004 -0.00004 1.60933 A33 1.95644 0.00000 0.00000 0.00000 0.00000 1.95644 A34 2.12914 0.00002 -0.00002 0.00013 0.00011 2.12925 A35 2.19638 -0.00002 0.00002 -0.00014 -0.00012 2.19626 A36 1.93591 0.00000 0.00000 0.00004 0.00003 1.93595 A37 2.05963 0.00003 -0.00001 0.00013 0.00012 2.05975 A38 2.28763 -0.00003 0.00001 -0.00017 -0.00016 2.28748 A39 2.22920 0.00002 0.00000 0.00005 0.00005 2.22925 A40 2.13610 -0.00002 0.00000 -0.00007 -0.00006 2.13604 A41 1.91581 0.00000 0.00000 0.00004 0.00004 1.91584 A42 2.00744 -0.00001 0.00000 -0.00003 -0.00003 2.00741 A43 2.12906 0.00000 0.00000 0.00000 0.00000 2.12906 A44 2.14659 0.00000 0.00000 0.00003 0.00003 2.14662 A45 1.60833 0.00000 0.00000 -0.00002 -0.00002 1.60831 A46 1.95586 0.00000 0.00000 0.00000 0.00000 1.95586 A47 2.13106 0.00000 0.00000 0.00001 0.00001 2.13107 A48 2.19517 -0.00001 -0.00001 -0.00001 -0.00002 2.19516 A49 1.93728 0.00000 0.00000 0.00002 0.00001 1.93730 A50 2.06332 0.00002 -0.00001 0.00009 0.00008 2.06341 A51 2.28254 -0.00002 0.00001 -0.00011 -0.00010 2.28244 A52 2.23406 0.00002 0.00000 0.00008 0.00008 2.23414 A53 2.12947 -0.00002 0.00000 -0.00009 -0.00009 2.12939 A54 1.91763 0.00000 0.00000 0.00002 0.00002 1.91764 A55 1.99994 0.00000 0.00000 -0.00002 -0.00001 1.99992 A56 2.13124 0.00000 0.00000 0.00000 0.00000 2.13124 A57 2.15178 0.00000 0.00000 0.00002 0.00002 2.15180 A58 1.59889 0.00000 0.00000 0.00000 0.00000 1.59890 A59 1.94478 0.00000 0.00000 0.00000 0.00000 1.94479 A60 2.14174 0.00002 0.00000 0.00005 0.00005 2.14179 A61 2.19661 -0.00002 0.00000 -0.00005 -0.00005 2.19656 A62 1.96328 0.00000 0.00000 0.00001 0.00001 1.96329 A63 2.07993 0.00000 0.00000 0.00002 0.00001 2.07995 A64 2.23993 0.00000 0.00000 -0.00002 -0.00002 2.23991 A65 1.96772 0.00001 -0.00001 0.00006 0.00005 1.96777 A66 1.92235 0.00000 0.00001 -0.00006 -0.00005 1.92230 A67 1.90048 0.00000 0.00000 -0.00001 0.00000 1.90048 A68 1.90464 0.00000 -0.00001 0.00003 0.00002 1.90467 A69 1.90799 -0.00001 0.00000 -0.00003 -0.00003 1.90796 A70 1.85735 0.00000 0.00000 0.00002 0.00002 1.85737 A71 1.93135 0.00000 -0.00001 0.00002 0.00001 1.93136 A72 1.93277 0.00000 0.00000 0.00001 0.00001 1.93278 A73 1.94526 0.00000 0.00000 -0.00003 -0.00002 1.94524 A74 1.88743 0.00000 0.00000 -0.00001 0.00000 1.88743 A75 1.88425 0.00000 0.00000 -0.00001 -0.00001 1.88425 A76 1.88066 0.00000 0.00000 0.00001 0.00001 1.88067 A77 1.96872 -0.00002 0.00000 -0.00009 -0.00008 1.96864 A78 1.91994 0.00000 -0.00001 0.00001 0.00000 1.91994 A79 1.90123 0.00001 0.00000 0.00006 0.00007 1.90130 A80 1.90532 0.00000 0.00000 -0.00003 -0.00003 1.90530 A81 1.90759 0.00000 0.00000 0.00003 0.00003 1.90762 A82 1.85770 0.00000 0.00000 0.00002 0.00002 1.85772 A83 1.93117 0.00000 0.00000 0.00001 0.00001 1.93118 A84 1.93303 -0.00001 0.00000 -0.00005 -0.00005 1.93298 A85 1.94591 0.00000 0.00000 -0.00001 -0.00001 1.94589 A86 1.88741 0.00000 0.00000 0.00001 0.00001 1.88742 A87 1.88353 0.00000 0.00000 0.00002 0.00002 1.88355 A88 1.88065 0.00000 0.00000 0.00001 0.00001 1.88066 A89 2.01289 -0.00001 0.00000 -0.00006 -0.00005 2.01283 A90 1.89335 0.00001 0.00000 0.00006 0.00006 1.89342 A91 1.89272 0.00000 -0.00001 0.00000 -0.00001 1.89271 A92 1.90785 0.00000 0.00000 -0.00001 0.00000 1.90785 A93 1.90775 0.00000 0.00000 0.00000 0.00000 1.90775 A94 1.84154 0.00000 0.00000 0.00001 0.00001 1.84155 A95 1.92914 0.00000 0.00000 0.00001 0.00001 1.92915 A96 1.94397 0.00000 0.00000 0.00002 0.00002 1.94399 A97 1.94457 -0.00001 0.00000 -0.00004 -0.00004 1.94453 A98 1.87955 0.00000 0.00000 -0.00001 -0.00001 1.87954 A99 1.87926 0.00000 0.00000 0.00002 0.00002 1.87928 A100 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A101 2.28749 -0.00006 -0.00005 0.00008 0.00003 2.28752 A102 2.05910 0.00005 0.00005 -0.00010 -0.00005 2.05905 A103 1.93659 0.00001 0.00000 0.00002 0.00002 1.93661 A104 1.95371 0.00003 0.00001 0.00000 0.00001 1.95373 A105 2.19828 -0.00002 -0.00001 0.00015 0.00013 2.19842 A106 2.12931 -0.00001 0.00000 -0.00017 -0.00017 2.12914 A107 1.60008 -0.00002 0.00000 -0.00005 -0.00005 1.60003 A108 1.98908 -0.00001 -0.00002 0.00006 0.00004 1.98913 A109 2.14695 -0.00001 -0.00001 -0.00005 -0.00006 2.14689 A110 2.14714 0.00003 0.00003 -0.00001 0.00002 2.14716 A111 1.94523 0.00000 0.00001 -0.00004 -0.00003 1.94520 A112 2.09633 0.00000 -0.00001 0.00000 0.00000 2.09633 A113 2.24160 0.00000 -0.00001 0.00004 0.00003 2.24163 A114 1.96884 -0.00008 -0.00003 -0.00027 -0.00030 1.96854 A115 1.89980 0.00002 0.00000 0.00001 0.00001 1.89981 A116 1.92286 0.00003 -0.00003 0.00035 0.00032 1.92318 A117 1.90782 0.00001 0.00002 -0.00012 -0.00010 1.90772 A118 1.90436 0.00004 0.00003 0.00005 0.00008 1.90444 A119 1.85676 -0.00001 0.00001 -0.00002 -0.00001 1.85675 A120 1.93185 0.00000 0.00001 0.00002 0.00003 1.93188 A121 1.94526 -0.00005 -0.00001 -0.00023 -0.00024 1.94502 A122 1.93263 0.00003 0.00000 0.00008 0.00008 1.93271 A123 1.88382 0.00002 0.00001 0.00012 0.00012 1.88394 A124 1.88773 -0.00001 -0.00001 0.00004 0.00003 1.88776 A125 1.88043 0.00001 0.00000 -0.00002 -0.00002 1.88041 D1 -0.01883 0.00000 -0.00001 0.00012 0.00011 -0.01871 D2 -3.12342 0.00000 0.00003 0.00001 0.00004 -3.12337 D3 3.10664 0.00000 -0.00007 0.00035 0.00029 3.10692 D4 0.00204 0.00000 -0.00003 0.00025 0.00022 0.00226 D5 0.02951 0.00000 0.00001 -0.00032 -0.00030 0.02920 D6 -3.09828 0.00000 0.00006 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-0.08350 D25 -0.03242 0.00001 -0.00002 0.00043 0.00042 -0.03200 D26 -3.10640 -0.00001 -0.00009 0.00016 0.00006 -3.10633 D27 2.32742 0.00000 -0.00032 0.00139 0.00106 2.32849 D28 -0.81517 -0.00001 -0.00040 0.00084 0.00045 -0.81473 D29 -0.89479 0.00002 -0.00024 0.00172 0.00149 -0.89330 D30 2.24580 0.00001 -0.00031 0.00118 0.00087 2.24667 D31 -3.11081 0.00000 0.00001 0.00019 0.00021 -3.11061 D32 -1.01583 0.00000 0.00001 0.00023 0.00024 -1.01559 D33 1.07826 0.00000 0.00001 0.00022 0.00024 1.07850 D34 -1.00341 0.00000 0.00001 0.00026 0.00027 -1.00314 D35 1.09158 0.00000 0.00001 0.00029 0.00030 1.09188 D36 -3.09752 0.00000 0.00001 0.00029 0.00030 -3.09722 D37 1.02158 0.00000 0.00000 0.00030 0.00030 1.02189 D38 3.11657 0.00000 0.00000 0.00033 0.00033 3.11690 D39 -1.07253 0.00000 0.00000 0.00033 0.00033 -1.07220 D40 -3.09127 0.00001 0.00003 0.00052 0.00055 -3.09072 D41 0.06798 0.00000 -0.00002 0.00013 0.00011 0.06809 D42 -0.00630 0.00001 0.00011 0.00022 0.00033 -0.00597 D43 -3.13023 0.00000 0.00006 -0.00017 -0.00011 -3.13034 D44 3.09493 -0.00002 -0.00008 -0.00051 -0.00059 3.09434 D45 0.00628 -0.00002 -0.00015 -0.00024 -0.00040 0.00589 D46 0.00273 0.00000 0.00001 -0.00007 -0.00006 0.00267 D47 3.09383 -0.00001 -0.00007 -0.00016 -0.00023 3.09361 D48 3.12649 0.00001 0.00006 0.00033 0.00039 3.12687 D49 -0.06559 0.00000 -0.00002 0.00023 0.00022 -0.06537 D50 -0.00488 0.00002 0.00016 0.00021 0.00037 -0.00451 D51 3.13230 0.00002 0.00010 0.00039 0.00049 3.13279 D52 0.00221 -0.00001 -0.00013 -0.00012 -0.00025 0.00196 D53 -3.13421 -0.00001 -0.00006 -0.00033 -0.00039 -3.13461 D54 -3.08656 -0.00001 -0.00005 -0.00003 -0.00008 -3.08664 D55 0.06020 -0.00001 0.00002 -0.00025 -0.00022 0.05998 D56 -1.23210 0.00000 0.00006 0.00003 0.00009 -1.23201 D57 2.91909 0.00000 0.00007 0.00000 0.00006 2.91916 D58 0.88857 0.00000 0.00006 0.00002 0.00008 0.88864 D59 1.85178 0.00000 -0.00003 -0.00007 -0.00010 1.85168 D60 -0.28021 0.00000 -0.00002 -0.00010 -0.00012 -0.28034 D61 -2.31074 0.00000 -0.00003 -0.00008 -0.00011 -2.31085 D62 0.82257 0.00001 -0.00014 0.00131 0.00117 0.82374 D63 -2.24248 0.00000 -0.00016 0.00090 0.00074 -2.24174 D64 -2.32449 0.00001 -0.00021 0.00153 0.00132 -2.32317 D65 0.89364 0.00000 -0.00023 0.00113 0.00090 0.89454 D66 -3.08136 -0.00001 0.00007 -0.00050 -0.00044 -3.08180 D67 0.07498 0.00000 0.00002 -0.00029 -0.00026 0.07472 D68 -0.00844 0.00000 0.00008 -0.00014 -0.00006 -0.00850 D69 -3.13528 0.00000 0.00004 0.00007 0.00011 -3.13516 D70 3.08645 0.00000 -0.00009 0.00036 0.00027 3.08672 D71 0.00917 -0.00001 -0.00011 0.00001 -0.00009 0.00908 D72 0.00261 0.00001 0.00000 0.00024 0.00023 0.00285 D73 3.09673 0.00000 -0.00003 0.00008 0.00005 3.09678 D74 3.12928 0.00000 0.00004 0.00002 0.00006 3.12934 D75 -0.05979 0.00000 0.00001 -0.00014 -0.00012 -0.05991 D76 -0.00789 0.00001 0.00011 0.00012 0.00023 -0.00766 D77 3.12552 0.00000 0.00007 -0.00006 0.00001 3.12552 D78 0.00453 -0.00001 -0.00008 -0.00022 -0.00030 0.00424 D79 -3.12753 0.00000 -0.00003 -0.00001 -0.00004 -3.12757 D80 -3.08749 -0.00001 -0.00005 -0.00005 -0.00011 -3.08759 D81 0.06364 0.00000 0.00000 0.00015 0.00015 0.06378 D82 -1.21476 -0.00001 0.00011 -0.00121 -0.00109 -1.21585 D83 2.93661 0.00000 0.00012 -0.00112 -0.00100 2.93561 D84 0.90659 -0.00001 0.00012 -0.00119 -0.00106 0.90553 D85 1.87259 -0.00001 0.00008 -0.00139 -0.00130 1.87129 D86 -0.25922 -0.00001 0.00009 -0.00130 -0.00121 -0.26043 D87 -2.28924 -0.00001 0.00009 -0.00136 -0.00127 -2.29051 D88 0.87337 0.00001 -0.00002 0.00069 0.00067 0.87404 D89 -2.19270 0.00001 -0.00008 0.00060 0.00052 -2.19218 D90 -2.27832 0.00000 -0.00007 0.00047 0.00040 -2.27792 D91 0.93880 0.00000 -0.00013 0.00038 0.00025 0.93905 D92 -3.09147 0.00001 0.00005 0.00024 0.00029 -3.09118 D93 0.07225 0.00000 0.00002 -0.00006 -0.00004 0.07221 D94 -0.01796 0.00001 0.00010 0.00032 0.00042 -0.01754 D95 -3.13743 0.00001 0.00008 0.00001 0.00009 -3.13734 D96 3.09799 -0.00001 -0.00009 -0.00033 -0.00042 3.09757 D97 0.01966 -0.00002 -0.00014 -0.00041 -0.00055 0.01911 D98 0.00546 0.00000 0.00001 -0.00001 0.00000 0.00545 D99 -3.12569 -0.00001 -0.00003 -0.00032 -0.00035 -3.12604 D100 3.12463 0.00001 0.00003 0.00030 0.00033 3.12496 D101 -0.00651 0.00000 0.00000 -0.00001 -0.00002 -0.00653 D102 -0.01718 0.00002 0.00015 0.00042 0.00057 -0.01661 D103 3.11627 0.00001 0.00005 0.00038 0.00043 3.11671 D104 0.01006 -0.00001 -0.00011 -0.00031 -0.00043 0.00963 D105 -3.12247 0.00000 -0.00001 -0.00027 -0.00028 -3.12275 D106 3.14081 -0.00001 -0.00008 0.00001 -0.00006 3.14074 D107 0.00827 0.00000 0.00003 0.00005 0.00008 0.00836 D108 3.12201 0.00001 -0.00005 0.00057 0.00052 3.12253 D109 0.97603 0.00001 -0.00006 0.00057 0.00052 0.97655 D110 -1.01584 0.00000 -0.00005 0.00053 0.00048 -1.01536 D111 -0.00758 0.00000 -0.00009 0.00021 0.00012 -0.00747 D112 -2.15356 0.00000 -0.00010 0.00021 0.00011 -2.15345 D113 2.13776 0.00000 -0.00010 0.00017 0.00007 2.13783 D114 3.12494 0.00000 0.00001 -0.00009 -0.00008 3.12486 D115 -1.06548 0.00000 0.00000 -0.00007 -0.00007 -1.06555 D116 1.02794 0.00000 0.00001 -0.00007 -0.00007 1.02787 D117 -1.01632 0.00000 0.00001 -0.00011 -0.00010 -1.01642 D118 1.07645 0.00000 0.00001 -0.00009 -0.00009 1.07636 D119 -3.11331 0.00000 0.00001 -0.00010 -0.00009 -3.11340 D120 1.00853 0.00000 0.00000 -0.00009 -0.00008 1.00845 D121 3.10130 0.00000 0.00000 -0.00008 -0.00007 3.10123 D122 -1.08846 0.00000 0.00001 -0.00008 -0.00007 -1.08854 D123 3.12576 0.00000 0.00000 -0.00006 -0.00005 3.12571 D124 -1.06463 0.00000 0.00000 -0.00007 -0.00006 -1.06469 D125 1.02938 0.00000 0.00001 -0.00009 -0.00008 1.02929 D126 -1.01741 0.00000 0.00000 -0.00012 -0.00013 -1.01754 D127 1.07538 0.00000 -0.00001 -0.00013 -0.00013 1.07525 D128 -3.11380 0.00000 0.00000 -0.00015 -0.00016 -3.11395 D129 1.00801 0.00000 0.00000 -0.00010 -0.00010 1.00791 D130 3.10081 0.00000 -0.00001 -0.00011 -0.00011 3.10070 D131 -1.08837 0.00000 0.00000 -0.00013 -0.00013 -1.08850 D132 -3.14062 0.00000 0.00001 -0.00032 -0.00031 -3.14093 D133 -1.05188 0.00000 0.00001 -0.00031 -0.00030 -1.05217 D134 1.05380 0.00000 0.00001 -0.00033 -0.00031 1.05348 D135 -1.00236 0.00000 0.00002 -0.00029 -0.00027 -1.00263 D136 1.08638 0.00000 0.00002 -0.00028 -0.00026 1.08612 D137 -3.09113 0.00000 0.00002 -0.00030 -0.00028 -3.09141 D138 1.00523 0.00000 0.00002 -0.00028 -0.00026 1.00497 D139 3.09398 0.00000 0.00002 -0.00027 -0.00025 3.09373 D140 -1.08354 0.00000 0.00002 -0.00029 -0.00027 -1.08380 D141 -3.13520 0.00000 -0.00006 -0.00013 -0.00019 -3.13539 D142 -0.05878 0.00000 -0.00002 -0.00054 -0.00056 -0.05934 D143 0.00734 0.00001 0.00001 0.00038 0.00039 0.00774 D144 3.08376 0.00001 0.00005 -0.00003 0.00002 3.08379 D145 3.13191 0.00000 0.00001 0.00010 0.00011 3.13202 D146 -0.01049 -0.00002 -0.00005 -0.00034 -0.00039 -0.01088 D147 0.00096 0.00000 0.00005 -0.00024 -0.00019 0.00077 D148 3.13677 0.00000 0.00007 -0.00007 0.00000 3.13676 D149 -3.07843 0.00000 0.00002 0.00014 0.00016 -3.07827 D150 0.05738 0.00001 0.00003 0.00031 0.00034 0.05772 D151 -1.82913 -0.00001 0.00080 -0.00151 -0.00071 -1.82985 D152 2.33334 0.00001 0.00079 -0.00120 -0.00040 2.33294 D153 0.30364 0.00000 0.00080 -0.00138 -0.00058 0.30306 D154 1.24117 -0.00001 0.00084 -0.00195 -0.00111 1.24005 D155 -0.87954 0.00001 0.00084 -0.00164 -0.00080 -0.88034 D156 -2.90924 0.00000 0.00084 -0.00182 -0.00098 -2.91022 D157 0.01104 0.00001 0.00008 0.00020 0.00028 0.01132 D158 -3.13766 0.00000 -0.00007 0.00022 0.00016 -3.13751 D159 -0.00897 -0.00001 -0.00009 -0.00002 -0.00011 -0.00908 D160 3.14048 0.00001 0.00007 -0.00005 0.00003 3.14050 D161 3.13841 -0.00001 -0.00011 -0.00019 -0.00030 3.13812 D162 0.00467 0.00000 0.00006 -0.00022 -0.00016 0.00451 D163 -3.12127 0.00000 -0.00012 0.00012 0.00000 -3.12127 D164 -1.02449 0.00000 -0.00011 0.00012 0.00002 -1.02448 D165 1.06853 0.00000 -0.00011 0.00000 -0.00011 1.06842 D166 -1.00511 -0.00001 -0.00013 -0.00013 -0.00025 -1.00537 D167 1.09167 -0.00001 -0.00012 -0.00012 -0.00024 1.09143 D168 -3.09849 -0.00002 -0.00012 -0.00024 -0.00036 -3.09885 D169 1.01877 0.00000 -0.00008 -0.00019 -0.00027 1.01850 D170 3.11555 0.00000 -0.00007 -0.00018 -0.00026 3.11530 D171 -1.07461 -0.00001 -0.00008 -0.00031 -0.00038 -1.07499 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.016538 0.001800 NO RMS Displacement 0.004237 0.001200 NO Predicted change in Energy=-2.687190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002343 -0.206906 0.373951 2 6 0 -3.513286 -1.192674 1.195375 3 6 0 -4.934102 -1.272737 1.115265 4 6 0 -5.519689 -0.371219 0.262041 5 16 0 -4.286321 0.594644 -0.516057 6 1 0 -5.518719 -1.964963 1.708929 7 6 0 -2.713877 -2.073747 2.123818 8 6 0 -2.527751 -3.508687 1.600404 9 1 0 -3.228890 -2.111460 3.090050 10 1 0 -1.736844 -1.623898 2.312539 11 1 0 -1.970751 -4.112791 2.321857 12 1 0 -3.491380 -3.994507 1.425585 13 1 0 -1.976452 -3.515735 0.657002 14 6 0 -1.635690 0.248536 0.165900 15 6 0 -1.187287 1.541737 0.046795 16 16 0 -0.303244 -0.861887 -0.062363 17 6 0 0.206688 1.674983 -0.217010 18 1 0 -1.848093 2.392045 0.162920 19 6 0 0.837855 0.450605 -0.304744 20 6 0 2.233869 0.108012 -0.549367 21 6 0 2.728331 -0.826893 -1.424139 22 16 0 3.546776 0.810996 0.370352 23 6 0 4.144183 -0.994774 -1.390641 24 1 0 2.084441 -1.380708 -2.096473 25 6 0 4.742195 -0.167640 -0.462802 26 6 0 6.146703 0.005965 -0.105722 27 6 0 6.706320 0.003154 1.146425 28 16 0 7.373075 0.368964 -1.306102 29 6 0 8.112322 0.264886 1.170510 30 1 0 6.124555 -0.203075 2.036725 31 6 0 8.603532 0.472574 -0.088853 32 1 0 9.620921 0.674472 -0.385426 33 6 0 0.854134 3.021007 -0.437210 34 6 0 0.452614 3.662284 -1.777239 35 1 0 1.939920 2.926451 -0.397367 36 1 0 0.571089 3.689368 0.383736 37 1 0 0.926262 4.640907 -1.893856 38 1 0 0.761385 3.032786 -2.615412 39 1 0 -0.629465 3.801247 -1.845642 40 6 0 4.850953 -2.019933 -2.244316 41 6 0 4.567491 -3.464982 -1.797965 42 1 0 5.927171 -1.843715 -2.224793 43 1 0 4.534924 -1.894052 -3.286059 44 1 0 5.082367 -4.177461 -2.448317 45 1 0 4.912064 -3.628566 -0.773842 46 1 0 3.498655 -3.691732 -1.830256 47 6 0 8.917203 0.285659 2.448804 48 6 0 10.412544 0.557306 2.276151 49 1 0 8.779748 -0.673853 2.961892 50 1 0 8.486424 1.040447 3.117881 51 1 0 10.916926 0.554259 3.245207 52 1 0 10.886867 -0.205307 1.652273 53 1 0 10.590399 1.531478 1.812359 54 6 0 -6.933838 -0.241188 -0.069884 55 6 0 -7.750452 0.869329 -0.139400 56 16 0 -7.825615 -1.702647 -0.463896 57 6 0 -9.091418 0.525078 -0.500773 58 6 0 -9.286233 -0.808804 -0.698691 59 1 0 -9.881834 1.258503 -0.602463 60 1 0 -10.195661 -1.320350 -0.974314 61 6 0 -7.352208 2.285131 0.200527 62 6 0 -7.917228 2.754964 1.552715 63 1 0 -7.707570 2.952974 -0.592331 64 1 0 -6.265561 2.377065 0.216135 65 1 0 -7.625638 3.789359 1.754849 66 1 0 -9.009062 2.703519 1.569161 67 1 0 -7.542137 2.130023 2.366966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438101 0.0270333 0.0261402 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.5611424141 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81432942 A.U. after 8 cycles Convg = 0.5876D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020008 -0.000007170 0.000018176 2 6 -0.000023197 -0.000005164 -0.000015198 3 6 0.000010661 0.000015031 0.000011312 4 6 -0.000012039 -0.000018263 -0.000013319 5 16 0.000020107 0.000017668 0.000004256 6 1 0.000002407 -0.000004463 -0.000004632 7 6 0.000003914 0.000006140 -0.000007711 8 6 -0.000000660 0.000000292 0.000002368 9 1 0.000000640 -0.000000191 -0.000001097 10 1 -0.000001216 -0.000001154 -0.000005942 11 1 0.000000482 0.000000596 0.000000572 12 1 0.000000673 -0.000000317 -0.000000517 13 1 -0.000000022 -0.000000817 0.000000780 14 6 -0.000014174 -0.000009377 -0.000014459 15 6 -0.000002218 -0.000000004 0.000012412 16 16 0.000001516 -0.000002645 0.000003545 17 6 0.000001538 -0.000004404 -0.000008840 18 1 0.000001287 0.000001420 -0.000000941 19 6 0.000004901 0.000002670 0.000014960 20 6 -0.000011369 0.000009172 0.000002883 21 6 0.000008611 0.000001366 -0.000021804 22 16 -0.000000536 0.000003599 0.000002354 23 6 -0.000000120 0.000002422 -0.000002258 24 1 -0.000001337 -0.000000588 0.000003586 25 6 0.000007400 -0.000004560 0.000013060 26 6 -0.000015289 -0.000003760 0.000012224 27 6 0.000005639 0.000003864 -0.000007581 28 16 0.000005116 -0.000009545 -0.000012078 29 6 0.000007510 -0.000004914 0.000002678 30 1 0.000000729 0.000000084 0.000000936 31 6 -0.000006158 0.000003938 0.000006160 32 1 -0.000000605 0.000000300 0.000003892 33 6 -0.000003018 0.000001267 -0.000001666 34 6 0.000000768 -0.000001131 -0.000000069 35 1 0.000004643 0.000001455 -0.000001917 36 1 -0.000000210 -0.000002474 -0.000001589 37 1 -0.000002494 -0.000001515 0.000003888 38 1 -0.000001432 0.000001256 -0.000000551 39 1 -0.000000060 0.000000289 -0.000000749 40 6 -0.000001952 -0.000000880 -0.000006301 41 6 -0.000007234 -0.000001695 0.000012125 42 1 0.000003932 0.000003252 -0.000005867 43 1 0.000001324 -0.000002818 0.000009162 44 1 -0.000001035 -0.000000511 0.000001608 45 1 -0.000000495 -0.000001194 -0.000003717 46 1 0.000001341 -0.000002762 -0.000001673 47 6 -0.000003238 -0.000001757 -0.000004988 48 6 -0.000002202 -0.000002766 0.000001106 49 1 -0.000002859 -0.000001556 0.000001758 50 1 0.000000812 -0.000000261 0.000004033 51 1 -0.000000999 -0.000001174 0.000000094 52 1 -0.000002639 -0.000002194 0.000001309 53 1 0.000002279 -0.000000132 0.000001667 54 6 0.000004602 0.000015676 0.000000327 55 6 -0.000003090 0.000016549 0.000039888 56 16 0.000000503 -0.000007078 -0.000014029 57 6 0.000020161 0.000002719 -0.000000683 58 6 -0.000007477 -0.000012962 0.000012036 59 1 -0.000006296 -0.000001319 -0.000014718 60 1 -0.000002043 0.000003772 -0.000010743 61 6 -0.000009737 -0.000022632 -0.000043237 62 6 -0.000000240 -0.000003405 0.000017009 63 1 -0.000001177 0.000003057 0.000014176 64 1 0.000003249 0.000018483 0.000000752 65 1 -0.000009319 -0.000000358 0.000007502 66 1 -0.000000745 0.000013565 -0.000008796 67 1 0.000012178 0.000000007 -0.000006920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043237 RMS 0.000008590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045055 RMS 0.000006964 Search for a local minimum. Step number 21 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 Trust test= 9.92D-01 RLast= 6.77D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00065 0.00215 0.00251 0.00254 0.00259 Eigenvalues --- 0.00370 0.00419 0.00452 0.00591 0.00631 Eigenvalues --- 0.00639 0.00799 0.01234 0.01297 0.01339 Eigenvalues --- 0.01390 0.01410 0.01427 0.01443 0.01491 Eigenvalues --- 0.01613 0.01661 0.01671 0.01686 0.01708 Eigenvalues --- 0.01767 0.01783 0.01875 0.01988 0.02013 Eigenvalues --- 0.02032 0.02078 0.02092 0.02108 0.02137 Eigenvalues --- 0.02150 0.02199 0.02212 0.02240 0.02316 Eigenvalues --- 0.02455 0.03183 0.03706 0.03784 0.03944 Eigenvalues --- 0.04008 0.04033 0.04209 0.04449 0.05334 Eigenvalues --- 0.05350 0.05369 0.05374 0.05417 0.05421 Eigenvalues --- 0.05424 0.05451 0.05473 0.05492 0.05493 Eigenvalues --- 0.05564 0.05620 0.05762 0.05833 0.09378 Eigenvalues --- 0.09390 0.09495 0.09553 0.09846 0.12850 Eigenvalues --- 0.12872 0.12909 0.12984 0.13153 0.13905 Eigenvalues --- 0.15338 0.15940 0.15949 0.15973 0.15994 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16008 0.16016 0.16023 0.16064 0.16105 Eigenvalues --- 0.16181 0.20876 0.21857 0.21930 0.21984 Eigenvalues --- 0.22008 0.22100 0.22925 0.23464 0.23472 Eigenvalues --- 0.23600 0.23696 0.23802 0.24035 0.24390 Eigenvalues --- 0.24853 0.24949 0.24966 0.24968 0.24985 Eigenvalues --- 0.24999 0.25017 0.25045 0.25094 0.25184 Eigenvalues --- 0.25301 0.25553 0.26292 0.27228 0.28620 Eigenvalues --- 0.28640 0.28652 0.29023 0.29435 0.29478 Eigenvalues --- 0.29509 0.29597 0.29709 0.30023 0.30129 Eigenvalues --- 0.31286 0.31337 0.31382 0.31388 0.31414 Eigenvalues --- 0.31494 0.31837 0.31881 0.31902 0.32360 Eigenvalues --- 0.32644 0.33402 0.34044 0.34045 0.34130 Eigenvalues --- 0.34156 0.34162 0.34168 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34420 0.34430 0.34455 Eigenvalues --- 0.34460 0.34490 0.34494 0.34508 0.34530 Eigenvalues --- 0.34596 0.34747 0.34756 0.35016 0.35596 Eigenvalues --- 0.35604 0.35609 0.35621 0.36143 0.36277 Eigenvalues --- 0.36845 0.37075 0.37197 0.37399 0.39381 Eigenvalues --- 0.39843 0.40064 0.40335 0.40461 0.43211 Eigenvalues --- 0.46588 0.46630 0.46732 0.47471 0.49176 Eigenvalues --- 0.49465 0.49763 0.50626 0.51782 0.55555 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.12383329D-07. Quartic linear search produced a step of 0.85150. Iteration 1 RMS(Cart)= 0.01067156 RMS(Int)= 0.00001664 Iteration 2 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60997 -0.00002 0.00000 -0.00007 -0.00006 2.60991 R2 3.31817 0.00000 -0.00008 -0.00010 -0.00018 3.31799 R3 2.75048 0.00001 0.00006 0.00010 0.00016 2.75064 R4 2.69347 0.00001 -0.00002 -0.00003 -0.00005 2.69342 R5 2.85177 -0.00001 0.00000 -0.00002 -0.00002 2.85174 R6 2.59357 0.00000 0.00004 0.00009 0.00012 2.59369 R7 2.04701 0.00000 0.00001 -0.00001 0.00000 2.04701 R8 3.30541 -0.00001 0.00005 -0.00004 0.00001 3.30542 R9 2.75596 0.00000 -0.00006 -0.00002 -0.00008 2.75587 R10 2.90776 0.00000 0.00000 0.00000 0.00000 2.90776 R11 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R12 2.06368 0.00000 0.00000 0.00002 0.00001 2.06369 R13 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R14 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59631 -0.00001 -0.00003 -0.00007 -0.00010 2.59621 R17 3.30597 0.00000 -0.00001 -0.00003 -0.00004 3.30593 R18 2.69279 0.00000 0.00003 0.00005 0.00008 2.69287 R19 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R20 3.31833 0.00000 -0.00002 -0.00006 -0.00008 3.31825 R21 2.60835 0.00001 -0.00003 -0.00001 -0.00003 2.60831 R22 2.85308 0.00000 0.00000 0.00000 0.00000 2.85308 R23 2.75542 0.00001 0.00007 0.00011 0.00019 2.75560 R24 2.59366 0.00000 -0.00003 -0.00005 -0.00008 2.59358 R25 3.30772 0.00000 -0.00002 -0.00003 -0.00005 3.30767 R26 2.69506 0.00000 0.00002 0.00003 0.00006 2.69512 R27 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 R28 3.31694 -0.00001 -0.00002 -0.00004 -0.00006 3.31688 R29 2.60663 0.00000 -0.00002 -0.00001 -0.00002 2.60660 R30 2.85294 0.00000 -0.00001 -0.00002 -0.00003 2.85292 R31 2.75815 0.00001 0.00002 0.00007 0.00009 2.75824 R32 2.59179 0.00000 -0.00001 -0.00003 -0.00004 2.59175 R33 3.31466 0.00000 0.00000 0.00000 -0.00001 3.31465 R34 2.70299 0.00000 0.00002 0.00002 0.00004 2.70303 R35 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R36 3.27662 0.00000 0.00000 0.00000 -0.00001 3.27661 R37 2.58445 0.00000 -0.00001 -0.00001 -0.00002 2.58443 R38 2.85486 0.00001 0.00000 0.00002 0.00002 2.85489 R39 2.03863 0.00000 0.00000 -0.00001 0.00000 2.03863 R40 2.90805 0.00000 0.00000 -0.00001 -0.00002 2.90803 R41 2.06098 0.00000 0.00000 -0.00001 -0.00001 2.06097 R42 2.07076 0.00000 0.00000 0.00001 0.00001 2.07077 R43 2.06633 0.00000 0.00000 -0.00001 -0.00001 2.06632 R44 2.06503 0.00000 0.00000 0.00000 0.00001 2.06504 R45 2.06567 0.00000 0.00000 0.00000 0.00001 2.06568 R46 2.90781 0.00001 0.00000 0.00004 0.00003 2.90785 R47 2.06117 0.00000 0.00000 0.00000 0.00000 2.06118 R48 2.07091 0.00000 0.00000 -0.00003 -0.00004 2.07087 R49 2.06636 0.00000 0.00000 0.00000 0.00001 2.06637 R50 2.06518 0.00000 -0.00001 -0.00001 -0.00001 2.06517 R51 2.06566 0.00000 0.00000 0.00001 0.00001 2.06567 R52 2.89051 0.00000 -0.00002 0.00001 -0.00001 2.89049 R53 2.07252 0.00000 0.00001 0.00001 0.00002 2.07254 R54 2.07263 0.00000 0.00000 0.00000 0.00000 2.07262 R55 2.06446 0.00000 0.00000 0.00000 0.00000 2.06447 R56 2.06645 0.00000 0.00000 0.00000 0.00001 2.06646 R57 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R58 2.60819 -0.00003 -0.00004 0.00002 -0.00002 2.60817 R59 3.31989 -0.00002 0.00013 0.00005 0.00019 3.32007 R60 2.70389 -0.00001 -0.00003 -0.00002 -0.00005 2.70384 R61 2.85258 0.00001 -0.00004 -0.00001 -0.00005 2.85252 R62 3.26627 0.00001 0.00013 0.00009 0.00022 3.26649 R63 2.57472 0.00000 0.00003 -0.00002 0.00001 2.57474 R64 2.04668 0.00000 0.00003 0.00000 0.00003 2.04671 R65 2.03942 -0.00001 0.00000 -0.00001 -0.00002 2.03941 R66 2.90822 0.00000 0.00009 0.00004 0.00013 2.90835 R67 2.07088 -0.00001 -0.00004 0.00003 0.00000 2.07088 R68 2.06101 0.00000 0.00007 0.00001 0.00008 2.06109 R69 2.06651 0.00000 0.00001 0.00000 0.00001 2.06652 R70 2.06579 0.00000 0.00002 -0.00001 0.00001 2.06580 R71 2.06512 -0.00001 0.00003 -0.00001 0.00003 2.06515 A1 1.93559 0.00001 0.00005 0.00006 0.00012 1.93570 A2 2.28593 -0.00002 -0.00008 -0.00017 -0.00025 2.28568 A3 2.06157 0.00002 0.00003 0.00011 0.00014 2.06171 A4 1.95567 0.00000 -0.00001 -0.00002 -0.00003 1.95563 A5 2.19771 -0.00001 -0.00008 -0.00017 -0.00025 2.19746 A6 2.12921 0.00001 0.00010 0.00019 0.00029 2.12949 A7 2.00795 -0.00001 -0.00001 -0.00003 -0.00004 2.00791 A8 2.14490 0.00001 0.00001 0.00001 0.00003 2.14493 A9 2.12963 0.00000 0.00000 0.00001 0.00001 2.12964 A10 1.91602 0.00001 0.00000 -0.00001 -0.00001 1.91601 A11 2.23164 0.00002 -0.00004 -0.00018 -0.00022 2.23142 A12 2.13324 -0.00003 0.00006 0.00018 0.00025 2.13349 A13 1.60887 -0.00001 -0.00002 -0.00002 -0.00003 1.60884 A14 1.98151 0.00001 -0.00003 -0.00001 -0.00004 1.98147 A15 1.88986 0.00000 0.00004 0.00004 0.00007 1.88994 A16 1.91745 0.00000 -0.00003 -0.00008 -0.00011 1.91734 A17 1.90156 0.00000 0.00004 0.00002 0.00006 1.90162 A18 1.91210 0.00000 -0.00002 0.00001 -0.00001 1.91208 A19 1.85703 0.00000 0.00001 0.00003 0.00004 1.85707 A20 1.93092 0.00000 0.00001 0.00002 0.00003 1.93094 A21 1.94141 0.00000 0.00005 0.00001 0.00006 1.94147 A22 1.93985 0.00000 -0.00005 -0.00004 -0.00009 1.93976 A23 1.88493 0.00000 -0.00001 -0.00001 -0.00002 1.88491 A24 1.88501 0.00000 0.00000 0.00000 0.00000 1.88502 A25 1.87946 0.00000 0.00000 0.00001 0.00001 1.87948 A26 2.23112 0.00000 0.00006 0.00012 0.00017 2.23129 A27 2.13553 -0.00001 -0.00011 -0.00020 -0.00032 2.13521 A28 1.91512 0.00001 0.00005 0.00007 0.00012 1.91524 A29 2.00792 0.00000 -0.00004 -0.00005 -0.00009 2.00783 A30 2.13001 0.00000 0.00000 -0.00002 -0.00002 2.13000 A31 2.14511 0.00000 0.00005 0.00007 0.00011 2.14523 A32 1.60933 0.00000 -0.00003 -0.00004 -0.00007 1.60926 A33 1.95644 0.00000 0.00000 -0.00002 -0.00002 1.95641 A34 2.12925 0.00000 0.00010 0.00013 0.00023 2.12948 A35 2.19626 0.00000 -0.00010 -0.00010 -0.00020 2.19605 A36 1.93595 0.00000 0.00003 0.00004 0.00007 1.93602 A37 2.05975 0.00001 0.00010 0.00014 0.00025 2.06000 A38 2.28748 -0.00001 -0.00013 -0.00018 -0.00032 2.28716 A39 2.22925 0.00001 0.00004 0.00006 0.00011 2.22936 A40 2.13604 -0.00001 -0.00006 -0.00007 -0.00013 2.13591 A41 1.91584 0.00000 0.00003 0.00004 0.00007 1.91591 A42 2.00741 0.00000 -0.00003 -0.00003 -0.00006 2.00735 A43 2.12906 0.00000 0.00000 0.00001 0.00001 2.12907 A44 2.14662 0.00000 0.00003 0.00003 0.00005 2.14667 A45 1.60831 0.00000 -0.00001 -0.00001 -0.00002 1.60829 A46 1.95586 0.00000 0.00000 0.00000 0.00000 1.95586 A47 2.13107 0.00000 0.00001 -0.00003 -0.00003 2.13104 A48 2.19516 0.00000 -0.00001 0.00001 0.00000 2.19516 A49 1.93730 0.00000 0.00001 0.00001 0.00002 1.93732 A50 2.06341 0.00000 0.00007 0.00007 0.00014 2.06354 A51 2.28244 0.00000 -0.00008 -0.00008 -0.00016 2.28228 A52 2.23414 0.00000 0.00007 0.00006 0.00012 2.23426 A53 2.12939 0.00000 -0.00007 -0.00009 -0.00016 2.12923 A54 1.91764 0.00000 0.00001 0.00001 0.00002 1.91766 A55 1.99992 0.00000 -0.00001 0.00000 -0.00002 1.99991 A56 2.13124 0.00000 0.00000 -0.00002 -0.00002 2.13122 A57 2.15180 0.00000 0.00002 0.00002 0.00004 2.15184 A58 1.59890 0.00000 0.00000 -0.00001 -0.00001 1.59888 A59 1.94479 0.00000 0.00000 -0.00001 -0.00001 1.94478 A60 2.14179 0.00001 0.00004 0.00006 0.00011 2.14190 A61 2.19656 -0.00001 -0.00004 -0.00005 -0.00009 2.19646 A62 1.96329 0.00000 0.00001 0.00001 0.00001 1.96330 A63 2.07995 0.00000 0.00001 0.00001 0.00002 2.07997 A64 2.23991 0.00000 -0.00002 -0.00001 -0.00003 2.23988 A65 1.96777 0.00000 0.00004 0.00006 0.00010 1.96787 A66 1.92230 0.00000 -0.00005 -0.00006 -0.00010 1.92219 A67 1.90048 0.00000 0.00000 0.00001 0.00001 1.90048 A68 1.90467 0.00000 0.00002 0.00001 0.00003 1.90470 A69 1.90796 0.00000 -0.00003 -0.00004 -0.00007 1.90789 A70 1.85737 0.00000 0.00001 0.00001 0.00002 1.85739 A71 1.93136 -0.00001 0.00001 -0.00004 -0.00002 1.93134 A72 1.93278 0.00000 0.00001 0.00002 0.00003 1.93281 A73 1.94524 0.00000 -0.00002 0.00001 -0.00001 1.94523 A74 1.88743 0.00000 0.00000 0.00000 -0.00001 1.88742 A75 1.88425 0.00000 0.00000 -0.00001 -0.00001 1.88424 A76 1.88067 0.00000 0.00001 0.00001 0.00002 1.88070 A77 1.96864 -0.00001 -0.00007 -0.00014 -0.00021 1.96843 A78 1.91994 0.00000 0.00000 0.00009 0.00009 1.92003 A79 1.90130 0.00000 0.00006 -0.00001 0.00005 1.90135 A80 1.90530 0.00000 -0.00002 0.00000 -0.00002 1.90528 A81 1.90762 0.00000 0.00003 0.00005 0.00008 1.90770 A82 1.85772 0.00000 0.00001 0.00002 0.00003 1.85775 A83 1.93118 0.00000 0.00001 0.00005 0.00006 1.93125 A84 1.93298 -0.00001 -0.00004 -0.00007 -0.00012 1.93287 A85 1.94589 0.00000 -0.00001 -0.00005 -0.00006 1.94583 A86 1.88742 0.00000 0.00001 0.00001 0.00002 1.88745 A87 1.88355 0.00000 0.00002 0.00005 0.00007 1.88362 A88 1.88066 0.00000 0.00001 0.00002 0.00003 1.88069 A89 2.01283 0.00000 -0.00005 0.00001 -0.00004 2.01280 A90 1.89342 0.00000 0.00005 0.00005 0.00010 1.89352 A91 1.89271 0.00000 0.00000 -0.00002 -0.00002 1.89269 A92 1.90785 0.00000 0.00000 -0.00002 -0.00002 1.90782 A93 1.90775 0.00000 0.00000 0.00000 0.00000 1.90774 A94 1.84155 0.00000 0.00001 -0.00002 -0.00001 1.84154 A95 1.92915 0.00000 0.00001 0.00001 0.00002 1.92917 A96 1.94399 0.00000 0.00002 0.00005 0.00007 1.94406 A97 1.94453 0.00000 -0.00003 -0.00004 -0.00007 1.94446 A98 1.87954 0.00000 -0.00001 -0.00003 -0.00004 1.87951 A99 1.87928 0.00000 0.00002 0.00001 0.00003 1.87931 A100 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A101 2.28752 -0.00004 0.00002 0.00015 0.00017 2.28769 A102 2.05905 0.00005 -0.00004 -0.00013 -0.00017 2.05888 A103 1.93661 0.00000 0.00002 -0.00002 0.00000 1.93661 A104 1.95373 0.00002 0.00001 0.00003 0.00004 1.95377 A105 2.19842 -0.00003 0.00011 0.00004 0.00015 2.19857 A106 2.12914 0.00001 -0.00014 -0.00003 -0.00017 2.12897 A107 1.60003 0.00000 -0.00005 -0.00001 -0.00006 1.59997 A108 1.98913 -0.00002 0.00004 0.00001 0.00004 1.98917 A109 2.14689 -0.00001 -0.00005 0.00006 0.00001 2.14690 A110 2.14716 0.00002 0.00001 -0.00007 -0.00006 2.14710 A111 1.94520 0.00000 -0.00002 -0.00001 -0.00003 1.94517 A112 2.09633 0.00000 0.00000 0.00008 0.00007 2.09640 A113 2.24163 0.00000 0.00003 -0.00007 -0.00004 2.24158 A114 1.96854 -0.00003 -0.00026 0.00002 -0.00024 1.96830 A115 1.89981 0.00001 0.00001 0.00011 0.00012 1.89993 A116 1.92318 -0.00001 0.00028 -0.00005 0.00022 1.92341 A117 1.90772 0.00001 -0.00008 -0.00010 -0.00018 1.90754 A118 1.90444 0.00002 0.00007 0.00005 0.00012 1.90457 A119 1.85675 0.00000 -0.00001 -0.00003 -0.00004 1.85671 A120 1.93188 0.00001 0.00002 0.00001 0.00004 1.93192 A121 1.94502 -0.00002 -0.00020 -0.00008 -0.00028 1.94474 A122 1.93271 0.00001 0.00007 0.00005 0.00012 1.93283 A123 1.88394 0.00001 0.00011 0.00001 0.00012 1.88406 A124 1.88776 -0.00001 0.00003 0.00001 0.00004 1.88780 A125 1.88041 0.00000 -0.00002 0.00000 -0.00002 1.88039 D1 -0.01871 0.00000 0.00010 -0.00022 -0.00013 -0.01884 D2 -3.12337 0.00000 0.00004 -0.00017 -0.00013 -3.12350 D3 3.10692 0.00000 0.00025 0.00009 0.00033 3.10726 D4 0.00226 0.00000 0.00019 0.00014 0.00033 0.00260 D5 0.02920 0.00001 -0.00026 0.00030 0.00004 0.02924 D6 -3.09873 0.00001 -0.00039 0.00003 -0.00035 -3.09908 D7 -2.40548 0.00001 0.00137 0.00279 0.00416 -2.40133 D8 0.79945 0.00001 0.00156 0.00318 0.00475 0.80420 D9 0.71921 0.00001 0.00153 0.00312 0.00464 0.72385 D10 -2.35904 0.00001 0.00172 0.00351 0.00523 -2.35381 D11 -0.00604 0.00000 0.00018 0.00000 0.00019 -0.00585 D12 -3.10809 0.00001 0.00003 0.00027 0.00030 -3.10779 D13 3.10029 0.00000 0.00023 -0.00006 0.00017 3.10047 D14 -0.00176 0.00000 0.00008 0.00021 0.00029 -0.00147 D15 -1.82165 0.00000 -0.00026 -0.00086 -0.00112 -1.82277 D16 2.34749 0.00000 -0.00031 -0.00090 -0.00122 2.34627 D17 0.32610 0.00000 -0.00033 -0.00092 -0.00125 0.32485 D18 1.36030 0.00000 -0.00032 -0.00079 -0.00111 1.35919 D19 -0.75374 0.00000 -0.00038 -0.00084 -0.00121 -0.75495 D20 -2.77513 0.00000 -0.00039 -0.00085 -0.00124 -2.77637 D21 0.02773 0.00001 -0.00037 0.00022 -0.00015 0.02758 D22 3.09725 0.00001 -0.00004 0.00016 0.00011 3.09736 D23 3.13017 0.00000 -0.00022 -0.00005 -0.00027 3.12990 D24 -0.08350 0.00000 0.00010 -0.00011 0.00000 -0.08350 D25 -0.03200 -0.00001 0.00035 -0.00029 0.00007 -0.03193 D26 -3.10633 -0.00001 0.00005 -0.00022 -0.00016 -3.10650 D27 2.32849 0.00000 0.00090 0.00220 0.00310 2.33159 D28 -0.81473 0.00000 0.00038 0.00209 0.00247 -0.81225 D29 -0.89330 0.00000 0.00126 0.00212 0.00339 -0.88991 D30 2.24667 0.00000 0.00074 0.00202 0.00276 2.24943 D31 -3.11061 0.00000 0.00018 0.00035 0.00053 -3.11008 D32 -1.01559 0.00000 0.00020 0.00036 0.00056 -1.01503 D33 1.07850 0.00000 0.00020 0.00036 0.00056 1.07906 D34 -1.00314 0.00000 0.00023 0.00040 0.00063 -1.00250 D35 1.09188 0.00000 0.00025 0.00042 0.00067 1.09255 D36 -3.09722 0.00000 0.00025 0.00042 0.00067 -3.09655 D37 1.02189 0.00000 0.00026 0.00045 0.00071 1.02259 D38 3.11690 0.00000 0.00028 0.00047 0.00075 3.11765 D39 -1.07220 0.00000 0.00028 0.00046 0.00074 -1.07145 D40 -3.09072 0.00000 0.00047 -0.00009 0.00037 -3.09035 D41 0.06809 0.00000 0.00009 0.00004 0.00013 0.06822 D42 -0.00597 0.00000 0.00028 -0.00046 -0.00017 -0.00614 D43 -3.13034 0.00000 -0.00009 -0.00032 -0.00041 -3.13075 D44 3.09434 0.00000 -0.00050 0.00015 -0.00035 3.09399 D45 0.00589 0.00000 -0.00034 0.00048 0.00014 0.00603 D46 0.00267 0.00000 -0.00005 0.00017 0.00012 0.00279 D47 3.09361 0.00000 -0.00019 0.00034 0.00015 3.09375 D48 3.12687 0.00000 0.00033 0.00003 0.00035 3.12723 D49 -0.06537 0.00000 0.00019 0.00020 0.00038 -0.06499 D50 -0.00451 0.00000 0.00032 -0.00039 -0.00008 -0.00459 D51 3.13279 0.00000 0.00042 -0.00009 0.00033 3.13312 D52 0.00196 0.00000 -0.00021 0.00021 0.00000 0.00196 D53 -3.13461 0.00000 -0.00033 -0.00016 -0.00049 -3.13509 D54 -3.08664 0.00000 -0.00007 0.00002 -0.00005 -3.08669 D55 0.05998 0.00000 -0.00019 -0.00034 -0.00053 0.05945 D56 -1.23201 0.00000 0.00008 0.00006 0.00014 -1.23187 D57 2.91916 0.00000 0.00005 0.00005 0.00010 2.91926 D58 0.88864 0.00000 0.00007 0.00006 0.00013 0.88877 D59 1.85168 0.00000 -0.00008 0.00026 0.00018 1.85186 D60 -0.28034 0.00000 -0.00010 0.00025 0.00014 -0.28020 D61 -2.31085 0.00000 -0.00009 0.00026 0.00017 -2.31068 D62 0.82374 0.00001 0.00100 0.00242 0.00342 0.82716 D63 -2.24174 0.00000 0.00063 0.00188 0.00252 -2.23922 D64 -2.32317 0.00001 0.00113 0.00280 0.00393 -2.31924 D65 0.89454 0.00000 0.00076 0.00227 0.00303 0.89757 D66 -3.08180 0.00000 -0.00037 -0.00019 -0.00056 -3.08236 D67 0.07472 0.00000 -0.00022 -0.00048 -0.00070 0.07401 D68 -0.00850 0.00000 -0.00005 0.00029 0.00024 -0.00826 D69 -3.13516 0.00000 0.00010 0.00000 0.00010 -3.13507 D70 3.08672 0.00000 0.00023 0.00011 0.00033 3.08705 D71 0.00908 0.00000 -0.00008 -0.00035 -0.00043 0.00865 D72 0.00285 0.00000 0.00020 -0.00004 0.00016 0.00300 D73 3.09678 0.00000 0.00004 -0.00049 -0.00045 3.09633 D74 3.12934 0.00000 0.00005 0.00025 0.00030 3.12965 D75 -0.05991 0.00000 -0.00011 -0.00020 -0.00031 -0.06022 D76 -0.00766 0.00000 0.00019 0.00033 0.00052 -0.00714 D77 3.12552 0.00000 0.00001 0.00029 0.00029 3.12582 D78 0.00424 0.00000 -0.00025 -0.00023 -0.00048 0.00376 D79 -3.12757 0.00000 -0.00004 -0.00018 -0.00021 -3.12779 D80 -3.08759 0.00000 -0.00009 0.00025 0.00016 -3.08743 D81 0.06378 0.00000 0.00012 0.00030 0.00042 0.06421 D82 -1.21585 -0.00001 -0.00093 -0.00365 -0.00459 -1.22044 D83 2.93561 -0.00001 -0.00086 -0.00362 -0.00448 2.93113 D84 0.90553 -0.00001 -0.00091 -0.00369 -0.00459 0.90093 D85 1.87129 -0.00001 -0.00111 -0.00417 -0.00528 1.86601 D86 -0.26043 -0.00001 -0.00103 -0.00414 -0.00517 -0.26560 D87 -2.29051 -0.00001 -0.00108 -0.00421 -0.00529 -2.29580 D88 0.87404 0.00000 0.00057 0.00118 0.00175 0.87579 D89 -2.19218 0.00001 0.00044 0.00156 0.00200 -2.19018 D90 -2.27792 0.00000 0.00034 0.00112 0.00147 -2.27645 D91 0.93905 0.00001 0.00021 0.00151 0.00172 0.94077 D92 -3.09118 0.00000 0.00024 -0.00019 0.00005 -3.09113 D93 0.07221 0.00000 -0.00004 -0.00002 -0.00006 0.07214 D94 -0.01754 0.00000 0.00036 -0.00054 -0.00019 -0.01772 D95 -3.13734 0.00000 0.00007 -0.00037 -0.00030 -3.13764 D96 3.09757 0.00000 -0.00036 0.00039 0.00003 3.09761 D97 0.01911 0.00001 -0.00047 0.00071 0.00024 0.01936 D98 0.00545 0.00000 0.00000 0.00001 0.00000 0.00546 D99 -3.12604 0.00000 -0.00030 0.00010 -0.00020 -3.12624 D100 3.12496 0.00000 0.00028 -0.00017 0.00012 3.12508 D101 -0.00653 0.00000 -0.00001 -0.00007 -0.00008 -0.00661 D102 -0.01661 -0.00001 0.00048 -0.00073 -0.00025 -0.01686 D103 3.11671 0.00000 0.00037 -0.00029 0.00008 3.11679 D104 0.00963 0.00000 -0.00036 0.00055 0.00019 0.00982 D105 -3.12275 0.00000 -0.00024 0.00005 -0.00018 -3.12294 D106 3.14074 0.00000 -0.00005 0.00045 0.00039 3.14114 D107 0.00836 0.00000 0.00007 -0.00005 0.00002 0.00838 D108 3.12253 0.00000 0.00044 0.00110 0.00154 3.12407 D109 0.97655 0.00000 0.00044 0.00108 0.00152 0.97806 D110 -1.01536 0.00000 0.00040 0.00108 0.00149 -1.01387 D111 -0.00747 0.00000 0.00010 0.00121 0.00131 -0.00616 D112 -2.15345 0.00000 0.00010 0.00119 0.00129 -2.15216 D113 2.13783 0.00000 0.00006 0.00120 0.00126 2.13909 D114 3.12486 0.00000 -0.00007 -0.00011 -0.00018 3.12468 D115 -1.06555 0.00000 -0.00006 -0.00012 -0.00018 -1.06574 D116 1.02787 0.00000 -0.00006 -0.00008 -0.00014 1.02773 D117 -1.01642 0.00000 -0.00008 -0.00013 -0.00022 -1.01663 D118 1.07636 0.00000 -0.00008 -0.00015 -0.00022 1.07614 D119 -3.11340 0.00000 -0.00007 -0.00011 -0.00018 -3.11358 D120 1.00845 0.00000 -0.00007 -0.00014 -0.00021 1.00824 D121 3.10123 0.00000 -0.00006 -0.00015 -0.00021 3.10101 D122 -1.08854 0.00000 -0.00006 -0.00011 -0.00017 -1.08871 D123 3.12571 0.00000 -0.00005 -0.00046 -0.00050 3.12520 D124 -1.06469 0.00000 -0.00005 -0.00045 -0.00051 -1.06520 D125 1.02929 0.00000 -0.00007 -0.00052 -0.00059 1.02870 D126 -1.01754 0.00000 -0.00011 -0.00044 -0.00055 -1.01808 D127 1.07525 0.00000 -0.00011 -0.00044 -0.00055 1.07470 D128 -3.11395 0.00000 -0.00013 -0.00050 -0.00064 -3.11459 D129 1.00791 0.00000 -0.00009 -0.00039 -0.00048 1.00744 D130 3.10070 0.00000 -0.00010 -0.00038 -0.00048 3.10022 D131 -1.08850 0.00000 -0.00011 -0.00045 -0.00056 -1.08907 D132 -3.14093 0.00000 -0.00026 -0.00070 -0.00096 3.14129 D133 -1.05217 0.00000 -0.00025 -0.00070 -0.00096 -1.05313 D134 1.05348 0.00000 -0.00027 -0.00070 -0.00096 1.05252 D135 -1.00263 0.00000 -0.00023 -0.00065 -0.00088 -1.00351 D136 1.08612 0.00000 -0.00022 -0.00065 -0.00087 1.08526 D137 -3.09141 0.00000 -0.00023 -0.00064 -0.00087 -3.09228 D138 1.00497 0.00000 -0.00022 -0.00068 -0.00090 1.00407 D139 3.09373 0.00000 -0.00021 -0.00068 -0.00090 3.09283 D140 -1.08380 0.00000 -0.00023 -0.00068 -0.00090 -1.08470 D141 -3.13539 0.00000 -0.00016 -0.00059 -0.00076 -3.13614 D142 -0.05934 0.00000 -0.00048 0.00010 -0.00038 -0.05972 D143 0.00774 0.00000 0.00034 -0.00050 -0.00016 0.00758 D144 3.08379 0.00000 0.00002 0.00019 0.00021 3.08400 D145 3.13202 0.00000 0.00009 0.00036 0.00045 3.13247 D146 -0.01088 0.00000 -0.00033 0.00027 -0.00006 -0.01094 D147 0.00077 0.00000 -0.00016 0.00054 0.00038 0.00115 D148 3.13676 0.00001 0.00000 0.00039 0.00039 3.13716 D149 -3.07827 0.00000 0.00013 -0.00012 0.00001 -3.07826 D150 0.05772 0.00000 0.00029 -0.00027 0.00002 0.05774 D151 -1.82985 -0.00001 -0.00061 -0.00569 -0.00630 -1.83614 D152 2.33294 0.00000 -0.00034 -0.00565 -0.00599 2.32695 D153 0.30306 0.00000 -0.00049 -0.00565 -0.00614 0.29692 D154 1.24005 0.00000 -0.00095 -0.00493 -0.00588 1.23417 D155 -0.88034 0.00000 -0.00068 -0.00489 -0.00558 -0.88592 D156 -2.91022 0.00000 -0.00083 -0.00489 -0.00572 -2.91595 D157 0.01132 0.00000 0.00024 0.00003 0.00028 0.01160 D158 -3.13751 -0.00001 0.00013 0.00000 0.00013 -3.13737 D159 -0.00908 0.00000 -0.00010 -0.00033 -0.00042 -0.00950 D160 3.14050 0.00000 0.00002 -0.00029 -0.00027 3.14023 D161 3.13812 -0.00001 -0.00025 -0.00018 -0.00044 3.13768 D162 0.00451 0.00000 -0.00014 -0.00014 -0.00028 0.00423 D163 -3.12127 0.00000 0.00000 -0.00054 -0.00054 -3.12182 D164 -1.02448 0.00000 0.00001 -0.00057 -0.00056 -1.02503 D165 1.06842 -0.00001 -0.00009 -0.00060 -0.00069 1.06773 D166 -1.00537 -0.00001 -0.00022 -0.00046 -0.00068 -1.00604 D167 1.09143 -0.00001 -0.00020 -0.00049 -0.00069 1.09074 D168 -3.09885 -0.00001 -0.00031 -0.00051 -0.00082 -3.09968 D169 1.01850 0.00000 -0.00023 -0.00053 -0.00076 1.01774 D170 3.11530 0.00000 -0.00022 -0.00055 -0.00077 3.11453 D171 -1.07499 0.00000 -0.00033 -0.00058 -0.00090 -1.07589 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.043670 0.001800 NO RMS Displacement 0.010677 0.001200 NO Predicted change in Energy=-1.222059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002174 -0.207084 0.377077 2 6 0 -3.512914 -1.194760 1.196276 3 6 0 -4.933534 -1.276170 1.114498 4 6 0 -5.519103 -0.373912 0.261940 5 16 0 -4.285842 0.594528 -0.513131 6 1 0 -5.518112 -1.969810 1.706546 7 6 0 -2.713229 -2.076361 2.123961 8 6 0 -2.526200 -3.510622 1.599009 9 1 0 -3.228337 -2.115361 3.090092 10 1 0 -1.736471 -1.626128 2.313216 11 1 0 -1.969493 -4.115387 2.320137 12 1 0 -3.489492 -3.996634 1.422881 13 1 0 -1.974188 -3.516272 0.656015 14 6 0 -1.635554 0.249710 0.171198 15 6 0 -1.187116 1.543493 0.059355 16 16 0 -0.303571 -0.859646 -0.064671 17 6 0 0.206752 1.678011 -0.204595 18 1 0 -1.847817 2.393159 0.180670 19 6 0 0.837559 0.454043 -0.300011 20 6 0 2.233430 0.112995 -0.548166 21 6 0 2.727329 -0.813749 -1.431828 22 16 0 3.546820 0.807561 0.377193 23 6 0 4.143213 -0.982049 -1.400530 24 1 0 2.083032 -1.361297 -2.108891 25 6 0 4.741681 -0.163789 -0.465166 26 6 0 6.146439 0.005998 -0.107049 27 6 0 6.706940 -0.010295 1.144578 28 16 0 7.371836 0.382349 -1.304303 29 6 0 8.112959 0.251292 1.170466 30 1 0 6.125786 -0.226085 2.033011 31 6 0 8.603219 0.472617 -0.086933 32 1 0 9.620355 0.677951 -0.382007 33 6 0 0.854654 3.025028 -0.417243 34 6 0 0.452484 3.674618 -1.753056 35 1 0 1.940412 2.929628 -0.378756 36 1 0 0.572551 3.688607 0.407903 37 1 0 0.926414 4.653761 -1.863981 38 1 0 0.760472 3.050165 -2.595284 39 1 0 -0.629593 3.814407 -1.819871 40 6 0 4.849417 -1.999664 -2.263619 41 6 0 4.570976 -3.448293 -1.825731 42 1 0 5.925284 -1.821023 -2.246771 43 1 0 4.529326 -1.867630 -3.303339 44 1 0 5.084734 -4.155339 -2.482866 45 1 0 4.920141 -3.617782 -0.804134 46 1 0 3.502496 -3.677123 -1.855107 47 6 0 8.918863 0.258603 2.448279 48 6 0 10.413670 0.534299 2.277483 49 1 0 8.783210 -0.706862 2.950594 50 1 0 8.487596 1.005145 3.126231 51 1 0 10.918732 0.521879 3.246114 52 1 0 10.888778 -0.220993 1.645345 53 1 0 10.589665 1.513553 1.823789 54 6 0 -6.933054 -0.244969 -0.071061 55 6 0 -7.750238 0.864967 -0.142896 56 16 0 -7.823578 -1.707532 -0.464247 57 6 0 -9.090537 0.519554 -0.505534 58 6 0 -9.284532 -0.814713 -0.701701 59 1 0 -9.881175 1.252461 -0.609408 60 1 0 -10.193447 -1.327034 -0.977544 61 6 0 -7.353356 2.281518 0.195383 62 6 0 -7.927521 2.755613 1.542299 63 1 0 -7.703006 2.947289 -0.601742 64 1 0 -6.266756 2.373037 0.218084 65 1 0 -7.636293 3.790246 1.743755 66 1 0 -9.019502 2.705262 1.550808 67 1 0 -7.559088 2.132450 2.360958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438088 0.0270302 0.0261410 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4700292051 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81432940 A.U. after 11 cycles Convg = 0.5371D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008759 -0.000003296 0.000025919 2 6 -0.000030508 -0.000002540 -0.000036469 3 6 0.000026018 0.000015807 -0.000004524 4 6 -0.000026280 -0.000049801 0.000029196 5 16 0.000037522 0.000011977 0.000006584 6 1 0.000002907 -0.000001428 -0.000005400 7 6 0.000003921 0.000010992 -0.000004055 8 6 -0.000003508 -0.000004961 -0.000001157 9 1 0.000003185 -0.000000877 0.000001995 10 1 -0.000000729 -0.000003118 -0.000003195 11 1 -0.000000363 0.000000041 -0.000002244 12 1 0.000002349 -0.000003084 0.000000356 13 1 0.000000868 0.000002994 0.000003460 14 6 0.000004036 0.000011951 -0.000003408 15 6 -0.000005597 0.000004481 0.000001156 16 16 -0.000007603 -0.000013195 0.000000453 17 6 -0.000008572 -0.000000840 -0.000002324 18 1 -0.000000279 -0.000004767 0.000000061 19 6 -0.000004268 0.000019202 -0.000008286 20 6 0.000022186 -0.000006558 -0.000022475 21 6 -0.000012330 0.000000439 -0.000002124 22 16 -0.000009009 -0.000007499 0.000035485 23 6 0.000015860 0.000002858 0.000019418 24 1 -0.000004393 0.000002151 0.000004498 25 6 0.000004565 0.000004301 -0.000016075 26 6 -0.000000627 -0.000009915 -0.000011693 27 6 -0.000001667 0.000006982 0.000001829 28 16 -0.000010250 0.000004590 0.000000897 29 6 0.000014628 -0.000008326 0.000012647 30 1 0.000000307 0.000002030 0.000003560 31 6 -0.000000523 -0.000004180 -0.000012319 32 1 -0.000000955 0.000002008 0.000003492 33 6 0.000008762 -0.000009494 0.000006883 34 6 0.000005868 0.000004559 0.000001068 35 1 -0.000000964 0.000002301 -0.000006763 36 1 -0.000003031 -0.000002461 0.000000738 37 1 -0.000004014 -0.000002877 0.000003606 38 1 -0.000000713 0.000000519 0.000000365 39 1 -0.000002505 0.000001528 -0.000002282 40 6 -0.000011908 -0.000001891 -0.000000513 41 6 -0.000009875 0.000000252 0.000010838 42 1 0.000006438 0.000006497 -0.000010979 43 1 0.000006057 -0.000008822 0.000010608 44 1 -0.000001990 -0.000001169 0.000001524 45 1 -0.000001301 -0.000001763 -0.000000268 46 1 0.000002891 -0.000003426 -0.000003054 47 6 -0.000005741 0.000001175 -0.000002447 48 6 -0.000002010 -0.000001414 -0.000001018 49 1 -0.000001079 -0.000002935 0.000000802 50 1 0.000001669 -0.000000301 0.000002691 51 1 0.000000645 -0.000000182 0.000001698 52 1 -0.000000417 -0.000001335 0.000000379 53 1 0.000000944 -0.000002097 0.000001918 54 6 -0.000002562 0.000058216 -0.000001054 55 6 -0.000027521 0.000031077 0.000008662 56 16 0.000047744 -0.000038481 -0.000034158 57 6 0.000051340 0.000015292 0.000039490 58 6 -0.000049149 -0.000009371 -0.000018524 59 1 -0.000016838 -0.000003373 0.000002725 60 1 -0.000004118 0.000013297 -0.000007195 61 6 -0.000022993 -0.000085822 -0.000037709 62 6 -0.000004759 0.000031242 0.000006791 63 1 0.000004815 0.000011188 0.000000447 64 1 0.000033353 0.000026529 0.000028781 65 1 0.000000774 0.000003826 0.000013041 66 1 -0.000010487 -0.000017343 -0.000015022 67 1 0.000010545 0.000008636 -0.000017326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085822 RMS 0.000015655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042202 RMS 0.000009360 Search for a local minimum. Step number 22 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 Trust test=-2.08D-01 RLast= 2.41D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00061 0.00144 0.00251 0.00253 0.00259 Eigenvalues --- 0.00342 0.00379 0.00460 0.00591 0.00631 Eigenvalues --- 0.00639 0.00862 0.01237 0.01298 0.01344 Eigenvalues --- 0.01388 0.01422 0.01430 0.01441 0.01492 Eigenvalues --- 0.01637 0.01669 0.01679 0.01705 0.01730 Eigenvalues --- 0.01777 0.01811 0.01904 0.01989 0.02023 Eigenvalues --- 0.02060 0.02074 0.02096 0.02113 0.02143 Eigenvalues --- 0.02167 0.02196 0.02213 0.02271 0.02325 Eigenvalues --- 0.02640 0.03182 0.03696 0.03775 0.03943 Eigenvalues --- 0.03998 0.04031 0.04187 0.04461 0.05334 Eigenvalues --- 0.05350 0.05369 0.05373 0.05416 0.05420 Eigenvalues --- 0.05424 0.05452 0.05474 0.05492 0.05493 Eigenvalues --- 0.05564 0.05607 0.05766 0.05852 0.09356 Eigenvalues --- 0.09385 0.09393 0.09527 0.09847 0.12852 Eigenvalues --- 0.12855 0.12882 0.12957 0.13153 0.13854 Eigenvalues --- 0.15347 0.15942 0.15947 0.15977 0.15994 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16004 Eigenvalues --- 0.16009 0.16016 0.16017 0.16070 0.16137 Eigenvalues --- 0.16331 0.20870 0.21883 0.21939 0.21987 Eigenvalues --- 0.22037 0.22440 0.22835 0.23470 0.23503 Eigenvalues --- 0.23599 0.23715 0.23809 0.24097 0.24411 Eigenvalues --- 0.24799 0.24946 0.24953 0.24971 0.24986 Eigenvalues --- 0.24993 0.25001 0.25056 0.25110 0.25204 Eigenvalues --- 0.25301 0.25573 0.26296 0.27311 0.28620 Eigenvalues --- 0.28642 0.28660 0.28991 0.29434 0.29484 Eigenvalues --- 0.29508 0.29604 0.29691 0.30022 0.30133 Eigenvalues --- 0.31259 0.31301 0.31340 0.31386 0.31404 Eigenvalues --- 0.31457 0.31842 0.31881 0.31893 0.32379 Eigenvalues --- 0.32801 0.33168 0.34043 0.34045 0.34112 Eigenvalues --- 0.34156 0.34163 0.34166 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34418 0.34430 0.34456 Eigenvalues --- 0.34460 0.34491 0.34493 0.34507 0.34531 Eigenvalues --- 0.34582 0.34747 0.34752 0.35001 0.35580 Eigenvalues --- 0.35596 0.35604 0.35616 0.36144 0.36218 Eigenvalues --- 0.36918 0.37127 0.37249 0.37463 0.39294 Eigenvalues --- 0.39856 0.40069 0.40344 0.40463 0.43265 Eigenvalues --- 0.46545 0.46633 0.46680 0.47478 0.49185 Eigenvalues --- 0.49451 0.49804 0.50629 0.51899 0.55267 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.95431843D-07. Quartic linear search produced a step of -0.66990. Iteration 1 RMS(Cart)= 0.00640953 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60991 -0.00003 0.00004 -0.00008 -0.00004 2.60987 R2 3.31799 0.00002 0.00012 -0.00001 0.00011 3.31811 R3 2.75064 0.00000 -0.00011 0.00009 -0.00002 2.75062 R4 2.69342 0.00003 0.00003 0.00009 0.00012 2.69354 R5 2.85174 0.00000 0.00001 -0.00003 -0.00002 2.85173 R6 2.59369 -0.00002 -0.00008 -0.00001 -0.00009 2.59360 R7 2.04701 0.00000 0.00000 -0.00001 -0.00001 2.04700 R8 3.30542 -0.00001 -0.00001 -0.00005 -0.00006 3.30537 R9 2.75587 0.00001 0.00006 0.00004 0.00009 2.75597 R10 2.90776 0.00000 0.00000 0.00000 0.00000 2.90776 R11 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R12 2.06369 0.00000 -0.00001 0.00001 0.00001 2.06369 R13 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R14 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59621 0.00000 0.00006 -0.00005 0.00001 2.59623 R17 3.30593 0.00000 0.00002 -0.00002 0.00001 3.30594 R18 2.69287 0.00000 -0.00005 0.00002 -0.00003 2.69284 R19 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 R20 3.31825 0.00000 0.00005 -0.00002 0.00003 3.31829 R21 2.60831 0.00000 0.00002 0.00000 0.00002 2.60834 R22 2.85308 0.00000 0.00000 0.00000 0.00000 2.85308 R23 2.75560 -0.00001 -0.00012 0.00006 -0.00006 2.75554 R24 2.59358 0.00001 0.00005 -0.00003 0.00003 2.59360 R25 3.30767 0.00000 0.00003 -0.00002 0.00001 3.30768 R26 2.69512 -0.00001 -0.00004 0.00001 -0.00002 2.69509 R27 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 R28 3.31688 0.00000 0.00004 -0.00003 0.00001 3.31689 R29 2.60660 0.00000 0.00002 0.00000 0.00001 2.60662 R30 2.85292 0.00000 0.00002 -0.00001 0.00001 2.85292 R31 2.75824 0.00001 -0.00006 0.00004 -0.00001 2.75822 R32 2.59175 -0.00001 0.00002 -0.00002 0.00001 2.59176 R33 3.31465 0.00001 0.00001 0.00001 0.00001 3.31467 R34 2.70303 0.00000 -0.00003 0.00002 -0.00001 2.70302 R35 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R36 3.27661 0.00000 0.00000 0.00000 0.00000 3.27661 R37 2.58443 0.00001 0.00001 0.00000 0.00001 2.58444 R38 2.85489 0.00000 -0.00002 0.00002 0.00000 2.85489 R39 2.03863 0.00000 0.00000 0.00000 0.00000 2.03863 R40 2.90803 0.00000 0.00001 -0.00001 0.00000 2.90803 R41 2.06097 0.00000 0.00000 -0.00001 0.00000 2.06097 R42 2.07077 0.00000 -0.00001 0.00001 0.00000 2.07077 R43 2.06632 0.00000 0.00001 -0.00001 0.00000 2.06632 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06568 0.00000 -0.00001 0.00000 -0.00001 2.06568 R46 2.90785 0.00001 -0.00002 0.00002 0.00000 2.90785 R47 2.06118 0.00000 0.00000 0.00000 0.00000 2.06117 R48 2.07087 -0.00001 0.00002 -0.00002 0.00000 2.07088 R49 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R50 2.06517 0.00000 0.00001 -0.00001 0.00000 2.06517 R51 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R52 2.89049 0.00000 0.00001 0.00000 0.00000 2.89050 R53 2.07254 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0.05842 D151 -1.83614 0.00001 0.00422 0.00534 0.00956 -1.82658 D152 2.32695 0.00000 0.00401 0.00564 0.00965 2.33660 D153 0.29692 0.00001 0.00411 0.00547 0.00958 0.30651 D154 1.23417 0.00001 0.00394 0.00474 0.00868 1.24285 D155 -0.88592 -0.00001 0.00374 0.00503 0.00877 -0.87715 D156 -2.91595 0.00001 0.00383 0.00487 0.00870 -2.90725 D157 0.01160 -0.00001 -0.00018 0.00001 -0.00018 0.01142 D158 -3.13737 -0.00001 -0.00009 -0.00029 -0.00038 -3.13775 D159 -0.00950 0.00001 0.00028 0.00002 0.00031 -0.00920 D160 3.14023 0.00001 0.00018 0.00035 0.00054 3.14077 D161 3.13768 0.00001 0.00029 -0.00019 0.00010 3.13778 D162 0.00423 0.00000 0.00019 0.00014 0.00033 0.00456 D163 -3.12182 -0.00001 0.00036 -0.00050 -0.00013 -3.12195 D164 -1.02503 -0.00001 0.00037 -0.00045 -0.00008 -1.02511 D165 1.06773 -0.00001 0.00046 -0.00061 -0.00014 1.06759 D166 -1.00604 -0.00001 0.00045 -0.00086 -0.00041 -1.00645 D167 1.09074 -0.00001 0.00046 -0.00081 -0.00035 1.09040 D168 -3.09968 0.00000 0.00055 -0.00097 -0.00042 -3.10009 D169 1.01774 0.00000 0.00051 -0.00056 -0.00006 1.01768 D170 3.11453 0.00000 0.00052 -0.00051 0.00000 3.11453 D171 -1.07589 0.00001 0.00061 -0.00067 -0.00007 -1.07596 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.041823 0.001800 NO RMS Displacement 0.006408 0.001200 NO Predicted change in Energy=-1.087317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002632 -0.206421 0.375411 2 6 0 -3.513562 -1.192429 1.196463 3 6 0 -4.934304 -1.273369 1.115234 4 6 0 -5.519665 -0.372362 0.261291 5 16 0 -4.286267 0.594150 -0.515898 6 1 0 -5.519060 -1.965644 1.708695 7 6 0 -2.714088 -2.072653 2.125621 8 6 0 -2.527400 -3.507871 1.603173 9 1 0 -3.229229 -2.109874 3.091807 10 1 0 -1.737231 -1.622322 2.314147 11 1 0 -1.970535 -4.111405 2.325208 12 1 0 -3.490819 -3.994067 1.428247 13 1 0 -1.975706 -3.515310 0.660006 14 6 0 -1.635894 0.249532 0.168523 15 6 0 -1.187252 1.542946 0.053179 16 16 0 -0.303891 -0.860606 -0.063555 17 6 0 0.206711 1.676595 -0.210623 18 1 0 -1.847881 2.393036 0.171891 19 6 0 0.837461 0.452299 -0.302295 20 6 0 2.233374 0.110331 -0.548746 21 6 0 2.727495 -0.820185 -1.428333 22 16 0 3.546546 0.808667 0.374093 23 6 0 4.143369 -0.988274 -1.396076 24 1 0 2.083368 -1.370629 -2.103206 25 6 0 4.741652 -0.165941 -0.464162 26 6 0 6.146324 0.005632 -0.106591 27 6 0 6.706564 -0.004828 1.145220 28 16 0 7.371972 0.376489 -1.305311 29 6 0 8.112527 0.257116 1.170221 30 1 0 6.125262 -0.216656 2.034509 31 6 0 8.603035 0.472741 -0.088076 32 1 0 9.620214 0.676804 -0.383883 33 6 0 0.854673 3.023014 -0.426859 34 6 0 0.452865 3.668843 -1.764604 35 1 0 1.940425 2.927776 -0.387834 36 1 0 0.572346 3.688894 0.396356 37 1 0 0.926918 4.647623 -1.878166 38 1 0 0.761013 3.041980 -2.604982 39 1 0 -0.629179 3.808536 -1.832090 40 6 0 4.849810 -2.009420 -2.254796 41 6 0 4.570261 -3.456303 -1.811874 42 1 0 5.925747 -1.831239 -2.237668 43 1 0 4.530691 -1.881027 -3.295270 44 1 0 5.084415 -4.165987 -2.465848 45 1 0 4.918245 -3.622194 -0.789283 46 1 0 3.501713 -3.684772 -1.841570 47 6 0 8.918149 0.270427 2.448165 48 6 0 10.413095 0.544750 2.276352 49 1 0 8.782025 -0.692502 2.955190 50 1 0 8.486996 1.020451 3.122336 51 1 0 10.918018 0.536469 3.245098 52 1 0 10.887972 -0.213558 1.647662 53 1 0 10.589553 1.521890 1.818304 54 6 0 -6.933650 -0.242967 -0.071603 55 6 0 -7.750487 0.867289 -0.141826 56 16 0 -7.824717 -1.704668 -0.466283 57 6 0 -9.091074 0.522768 -0.504263 58 6 0 -9.285455 -0.811195 -0.702211 59 1 0 -9.881399 1.256184 -0.606828 60 1 0 -10.194500 -1.322904 -0.978748 61 6 0 -7.353148 2.283189 0.198851 62 6 0 -7.916489 2.750303 1.552753 63 1 0 -7.711091 2.951464 -0.592406 64 1 0 -6.266587 2.376563 0.212379 65 1 0 -7.625435 3.784550 1.756371 66 1 0 -9.008248 2.697827 1.570345 67 1 0 -7.539893 2.124206 2.365402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438408 0.0270325 0.0261436 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.6027343210 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81432961 A.U. after 11 cycles Convg = 0.5431D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004505 0.000003668 0.000006569 2 6 0.000000353 -0.000013712 -0.000010399 3 6 0.000002520 0.000017463 -0.000007791 4 6 -0.000010758 -0.000032133 0.000017030 5 16 0.000008963 0.000010371 -0.000000724 6 1 0.000000816 0.000004061 -0.000000439 7 6 -0.000000298 0.000003794 0.000000183 8 6 -0.000000720 -0.000002749 -0.000000798 9 1 0.000000916 -0.000000145 0.000001891 10 1 0.000001258 -0.000000103 -0.000000654 11 1 0.000000249 -0.000000332 -0.000001175 12 1 0.000002085 -0.000001330 -0.000000627 13 1 -0.000000133 0.000001182 0.000002207 14 6 0.000005757 0.000004374 -0.000003925 15 6 -0.000000275 0.000003339 0.000001775 16 16 -0.000004727 -0.000005048 -0.000004257 17 6 -0.000005928 0.000000474 -0.000005092 18 1 0.000000363 -0.000002136 0.000000713 19 6 -0.000005143 0.000008598 0.000001518 20 6 0.000011822 -0.000006432 -0.000004817 21 6 -0.000004165 0.000003199 -0.000012579 22 16 -0.000004704 -0.000000818 0.000011871 23 6 0.000007401 0.000000484 0.000009060 24 1 -0.000002811 0.000001989 0.000001459 25 6 0.000001247 0.000000538 0.000003452 26 6 -0.000006253 -0.000002572 -0.000000636 27 6 0.000000273 0.000000820 -0.000001765 28 16 0.000000643 -0.000003354 -0.000005624 29 6 0.000007187 -0.000007556 0.000004373 30 1 0.000000714 0.000000092 0.000001660 31 6 -0.000002803 0.000003495 0.000000268 32 1 -0.000000630 0.000001118 0.000003054 33 6 0.000004710 -0.000005811 0.000003732 34 6 0.000002884 0.000002101 0.000001710 35 1 0.000000380 0.000001246 -0.000002591 36 1 -0.000002135 -0.000000772 0.000000291 37 1 -0.000001510 -0.000001063 0.000000579 38 1 -0.000000336 -0.000000133 0.000000140 39 1 -0.000001103 0.000001309 -0.000001609 40 6 -0.000008748 -0.000002253 -0.000000359 41 6 -0.000007814 -0.000001427 0.000005660 42 1 0.000003679 0.000004431 -0.000008979 43 1 0.000005469 -0.000004294 0.000008880 44 1 -0.000000892 -0.000000962 0.000001130 45 1 -0.000001390 -0.000000806 0.000001558 46 1 0.000001601 -0.000002508 -0.000001359 47 6 -0.000000429 0.000001463 0.000001014 48 6 -0.000001546 -0.000003032 -0.000002028 49 1 -0.000000149 -0.000000032 0.000000123 50 1 0.000000614 -0.000001258 0.000003385 51 1 0.000001075 -0.000000871 0.000001224 52 1 -0.000000537 -0.000002048 0.000001706 53 1 -0.000000916 -0.000001140 0.000001194 54 6 -0.000008973 0.000033421 -0.000006218 55 6 0.000013358 0.000006313 0.000000451 56 16 0.000025888 -0.000015282 -0.000011696 57 6 0.000012442 0.000018611 0.000013402 58 6 -0.000028370 -0.000013699 -0.000016239 59 1 -0.000004686 0.000001244 0.000003997 60 1 -0.000001384 0.000006330 0.000001003 61 6 -0.000014874 -0.000043742 0.000009941 62 6 -0.000004538 0.000024051 -0.000007337 63 1 0.000003942 0.000009535 -0.000009301 64 1 0.000010546 0.000006436 0.000013486 65 1 0.000000887 0.000000151 -0.000000212 66 1 0.000002526 -0.000011947 -0.000006245 67 1 0.000001615 0.000005798 -0.000006215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043742 RMS 0.000007889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035746 RMS 0.000005181 Search for a local minimum. Step number 23 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 23 Trust test= 1.68D+00 RLast= 1.56D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00069 0.00094 0.00251 0.00252 0.00257 Eigenvalues --- 0.00298 0.00375 0.00451 0.00594 0.00630 Eigenvalues --- 0.00639 0.00863 0.01236 0.01291 0.01333 Eigenvalues --- 0.01392 0.01425 0.01431 0.01445 0.01495 Eigenvalues --- 0.01639 0.01669 0.01678 0.01706 0.01728 Eigenvalues --- 0.01777 0.01803 0.01914 0.01998 0.02026 Eigenvalues --- 0.02062 0.02078 0.02102 0.02130 0.02148 Eigenvalues --- 0.02170 0.02206 0.02213 0.02307 0.02319 Eigenvalues --- 0.02688 0.03281 0.03689 0.03770 0.03947 Eigenvalues --- 0.03994 0.04032 0.04144 0.04420 0.05335 Eigenvalues --- 0.05350 0.05369 0.05373 0.05415 0.05420 Eigenvalues --- 0.05424 0.05452 0.05474 0.05491 0.05493 Eigenvalues --- 0.05565 0.05621 0.05770 0.05866 0.09264 Eigenvalues --- 0.09382 0.09397 0.09530 0.09849 0.12834 Eigenvalues --- 0.12852 0.12886 0.12949 0.13155 0.13847 Eigenvalues --- 0.15489 0.15938 0.15957 0.15974 0.15994 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16009 0.16016 0.16018 0.16076 0.16142 Eigenvalues --- 0.16421 0.20821 0.21866 0.21945 0.21988 Eigenvalues --- 0.22039 0.22770 0.23057 0.23470 0.23559 Eigenvalues --- 0.23606 0.23768 0.23852 0.24362 0.24583 Eigenvalues --- 0.24769 0.24946 0.24953 0.24980 0.24988 Eigenvalues --- 0.24995 0.25001 0.25063 0.25127 0.25312 Eigenvalues --- 0.25471 0.25828 0.26264 0.27226 0.28621 Eigenvalues --- 0.28642 0.28665 0.29132 0.29436 0.29490 Eigenvalues --- 0.29511 0.29623 0.29690 0.30021 0.30135 Eigenvalues --- 0.31166 0.31304 0.31342 0.31388 0.31403 Eigenvalues --- 0.31465 0.31839 0.31876 0.31893 0.32386 Eigenvalues --- 0.32718 0.33174 0.34044 0.34046 0.34114 Eigenvalues --- 0.34158 0.34164 0.34165 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34418 0.34431 0.34455 Eigenvalues --- 0.34460 0.34492 0.34495 0.34508 0.34531 Eigenvalues --- 0.34581 0.34747 0.34755 0.35004 0.35565 Eigenvalues --- 0.35596 0.35604 0.35615 0.36144 0.36199 Eigenvalues --- 0.36968 0.37142 0.37310 0.37868 0.39309 Eigenvalues --- 0.39875 0.40173 0.40391 0.40490 0.43380 Eigenvalues --- 0.46543 0.46638 0.46905 0.47511 0.49115 Eigenvalues --- 0.49417 0.49671 0.50630 0.51791 0.55065 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.63470574D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00851261 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60987 0.00000 0.00000 -0.00009 -0.00009 2.60978 R2 3.31811 0.00000 0.00000 -0.00010 -0.00010 3.31801 R3 2.75062 0.00000 0.00000 0.00016 0.00016 2.75078 R4 2.69354 0.00000 0.00000 0.00005 0.00005 2.69360 R5 2.85173 0.00000 0.00000 -0.00003 -0.00003 2.85170 R6 2.59360 -0.00001 0.00000 0.00003 0.00003 2.59363 R7 2.04700 0.00000 0.00000 -0.00001 -0.00001 2.04699 R8 3.30537 0.00000 0.00000 -0.00010 -0.00010 3.30527 R9 2.75597 0.00000 0.00000 0.00004 0.00004 2.75601 R10 2.90776 0.00000 0.00000 -0.00001 -0.00001 2.90775 R11 2.07032 0.00000 0.00000 0.00001 0.00001 2.07033 R12 2.06369 0.00000 0.00000 0.00002 0.00002 2.06371 R13 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R14 2.06591 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06489 R16 2.59623 0.00000 0.00000 -0.00010 -0.00010 2.59613 R17 3.30594 0.00000 0.00000 -0.00003 -0.00003 3.30591 R18 2.69284 0.00000 0.00000 0.00006 0.00006 2.69290 R19 2.04682 0.00000 0.00000 0.00001 0.00001 2.04683 R20 3.31829 0.00000 0.00000 -0.00009 -0.00009 3.31819 R21 2.60834 0.00000 0.00000 -0.00002 -0.00002 2.60831 R22 2.85308 0.00000 0.00000 -0.00002 -0.00002 2.85307 R23 2.75554 -0.00001 0.00000 0.00015 0.00015 2.75569 R24 2.59360 0.00001 0.00000 -0.00006 -0.00006 2.59354 R25 3.30768 0.00000 0.00000 -0.00004 -0.00004 3.30764 R26 2.69509 -0.00001 0.00000 0.00003 0.00003 2.69512 R27 2.04697 0.00000 0.00000 0.00001 0.00001 2.04698 R28 3.31689 0.00000 0.00000 -0.00007 -0.00007 3.31682 R29 2.60662 0.00000 0.00000 -0.00003 -0.00003 2.60658 R30 2.85292 0.00000 0.00000 -0.00004 -0.00004 2.85288 R31 2.75822 0.00000 0.00000 0.00011 0.00011 2.75833 R32 2.59176 0.00000 0.00000 -0.00005 -0.00005 2.59171 R33 3.31467 0.00000 0.00000 0.00000 0.00000 3.31466 R34 2.70302 0.00000 0.00000 0.00003 0.00003 2.70304 R35 2.04721 0.00000 0.00000 0.00001 0.00001 2.04721 R36 3.27661 0.00000 0.00000 -0.00001 -0.00001 3.27661 R37 2.58444 0.00000 0.00000 0.00000 0.00000 2.58444 R38 2.85489 0.00000 0.00000 0.00003 0.00003 2.85492 R39 2.03863 0.00000 0.00000 0.00000 0.00000 2.03862 R40 2.90803 0.00000 0.00000 -0.00002 -0.00002 2.90802 R41 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 R42 2.07077 0.00000 0.00000 0.00001 0.00001 2.07079 R43 2.06632 0.00000 0.00000 -0.00001 -0.00001 2.06631 R44 2.06504 0.00000 0.00000 0.00001 0.00001 2.06504 R45 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R46 2.90785 0.00000 0.00000 0.00006 0.00006 2.90791 R47 2.06117 0.00000 0.00000 0.00001 0.00001 2.06118 R48 2.07088 0.00000 0.00000 -0.00006 -0.00006 2.07081 R49 2.06637 0.00000 0.00000 0.00001 0.00001 2.06637 R50 2.06517 0.00000 0.00000 -0.00001 -0.00001 2.06516 R51 2.06567 0.00000 0.00000 0.00001 0.00001 2.06568 R52 2.89050 0.00000 0.00000 -0.00001 -0.00001 2.89049 R53 2.07254 0.00000 0.00000 0.00003 0.00003 2.07256 R54 2.07262 0.00000 0.00000 -0.00001 -0.00001 2.07261 R55 2.06446 0.00000 0.00000 0.00000 0.00000 2.06447 R56 2.06646 0.00000 0.00000 0.00001 0.00001 2.06646 R57 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R58 2.60811 0.00001 0.00000 -0.00004 -0.00004 2.60807 R59 3.31987 -0.00002 0.00000 0.00002 0.00002 3.31989 R60 2.70385 0.00000 0.00000 -0.00002 -0.00002 2.70383 R61 2.85262 0.00001 0.00000 0.00006 0.00006 2.85268 R62 3.26639 -0.00002 0.00000 0.00006 0.00006 3.26645 R63 2.57476 -0.00002 0.00000 0.00000 0.00000 2.57477 R64 2.04670 -0.00001 0.00000 0.00000 0.00000 2.04669 R65 2.03940 0.00000 0.00000 -0.00001 -0.00001 2.03938 R66 2.90834 -0.00002 0.00000 0.00002 0.00002 2.90836 R67 2.07078 0.00001 0.00000 0.00000 0.00000 2.07078 R68 2.06103 -0.00002 0.00000 -0.00004 -0.00004 2.06099 R69 2.06650 0.00000 0.00000 -0.00001 -0.00001 2.06649 R70 2.06578 0.00000 0.00000 -0.00001 -0.00001 2.06576 R71 2.06510 -0.00001 0.00000 -0.00003 -0.00003 2.06507 A1 1.93568 0.00000 0.00000 0.00009 0.00009 1.93577 A2 2.28566 0.00000 0.00000 -0.00027 -0.00027 2.28538 A3 2.06175 0.00000 0.00000 0.00018 0.00018 2.06194 A4 1.95564 0.00000 0.00000 -0.00003 -0.00003 1.95561 A5 2.19751 0.00000 0.00000 -0.00022 -0.00022 2.19729 A6 2.12943 0.00000 0.00000 0.00025 0.00025 2.12968 A7 2.00788 0.00000 0.00000 -0.00009 -0.00009 2.00779 A8 2.14498 0.00000 0.00000 0.00012 0.00012 2.14510 A9 2.12962 0.00000 0.00000 -0.00005 -0.00005 2.12957 A10 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A11 2.23164 0.00002 0.00000 -0.00010 -0.00010 2.23154 A12 2.13321 -0.00002 0.00000 0.00002 0.00002 2.13323 A13 1.60882 0.00000 0.00000 -0.00004 -0.00004 1.60878 A14 1.98152 0.00001 0.00000 0.00001 0.00001 1.98153 A15 1.88990 0.00000 0.00000 0.00005 0.00005 1.88994 A16 1.91735 0.00000 0.00000 -0.00011 -0.00011 1.91724 A17 1.90159 0.00000 0.00000 -0.00001 -0.00001 1.90159 A18 1.91210 0.00000 0.00000 0.00004 0.00004 1.91214 A19 1.85705 0.00000 0.00000 0.00003 0.00003 1.85708 A20 1.93093 0.00000 0.00000 0.00001 0.00001 1.93095 A21 1.94145 0.00000 0.00000 0.00000 0.00000 1.94145 A22 1.93979 0.00000 0.00000 -0.00002 -0.00002 1.93977 A23 1.88492 0.00000 0.00000 -0.00001 -0.00001 1.88491 A24 1.88501 0.00000 0.00000 0.00000 0.00000 1.88501 A25 1.87947 0.00000 0.00000 0.00002 0.00002 1.87949 A26 2.23124 0.00000 0.00000 0.00013 0.00013 2.23136 A27 2.13531 0.00001 0.00000 -0.00023 -0.00023 2.13508 A28 1.91520 0.00000 0.00000 0.00009 0.00009 1.91530 A29 2.00786 0.00000 0.00000 -0.00007 -0.00007 2.00780 A30 2.13000 0.00000 0.00000 -0.00002 -0.00002 2.12998 A31 2.14519 0.00000 0.00000 0.00009 0.00009 2.14528 A32 1.60928 0.00000 0.00000 -0.00006 -0.00006 1.60922 A33 1.95641 0.00000 0.00000 -0.00003 -0.00003 1.95638 A34 2.12938 -0.00001 0.00000 0.00017 0.00017 2.12955 A35 2.19615 0.00001 0.00000 -0.00013 -0.00013 2.19602 A36 1.93600 0.00000 0.00000 0.00006 0.00006 1.93606 A37 2.05994 0.00000 0.00000 0.00025 0.00025 2.06019 A38 2.28724 0.00000 0.00000 -0.00031 -0.00031 2.28693 A39 2.22934 0.00000 0.00000 0.00013 0.00013 2.22947 A40 2.13593 0.00000 0.00000 -0.00014 -0.00014 2.13578 A41 1.91589 0.00000 0.00000 0.00005 0.00005 1.91594 A42 2.00736 0.00000 0.00000 -0.00006 -0.00006 2.00731 A43 2.12907 0.00000 0.00000 0.00005 0.00005 2.12912 A44 2.14665 0.00000 0.00000 0.00001 0.00001 2.14665 A45 1.60830 0.00000 0.00000 -0.00002 -0.00002 1.60829 A46 1.95586 0.00000 0.00000 0.00001 0.00001 1.95587 A47 2.13106 0.00000 0.00000 -0.00001 -0.00001 2.13104 A48 2.19515 0.00000 0.00000 -0.00002 -0.00002 2.19513 A49 1.93731 0.00000 0.00000 0.00001 0.00001 1.93732 A50 2.06349 0.00000 0.00000 0.00015 0.00015 2.06364 A51 2.28235 0.00000 0.00000 -0.00016 -0.00016 2.28219 A52 2.23423 -0.00001 0.00000 0.00010 0.00010 2.23432 A53 2.12928 0.00000 0.00000 -0.00014 -0.00014 2.12914 A54 1.91765 0.00000 0.00000 0.00004 0.00004 1.91769 A55 1.99992 0.00000 0.00000 -0.00002 -0.00002 1.99990 A56 2.13122 0.00000 0.00000 -0.00003 -0.00003 2.13119 A57 2.15183 0.00000 0.00000 0.00006 0.00006 2.15189 A58 1.59889 0.00000 0.00000 -0.00002 -0.00002 1.59886 A59 1.94478 0.00000 0.00000 -0.00001 -0.00001 1.94477 A60 2.14190 0.00000 0.00000 0.00015 0.00015 2.14205 A61 2.19646 0.00000 0.00000 -0.00014 -0.00014 2.19632 A62 1.96330 0.00000 0.00000 0.00001 0.00001 1.96331 A63 2.07996 0.00000 0.00000 0.00001 0.00001 2.07997 A64 2.23989 0.00000 0.00000 -0.00003 -0.00003 2.23986 A65 1.96786 0.00000 0.00000 0.00012 0.00012 1.96798 A66 1.92224 0.00000 0.00000 -0.00008 -0.00008 1.92216 A67 1.90048 0.00000 0.00000 0.00001 0.00001 1.90048 A68 1.90466 0.00000 0.00000 -0.00001 -0.00001 1.90465 A69 1.90791 0.00000 0.00000 -0.00005 -0.00005 1.90786 A70 1.85738 0.00000 0.00000 0.00001 0.00001 1.85739 A71 1.93131 0.00000 0.00000 -0.00008 -0.00008 1.93122 A72 1.93280 0.00000 0.00000 0.00003 0.00003 1.93283 A73 1.94525 0.00000 0.00000 0.00003 0.00003 1.94528 A74 1.88743 0.00000 0.00000 0.00000 0.00000 1.88743 A75 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A76 1.88070 0.00000 0.00000 0.00002 0.00002 1.88072 A77 1.96846 0.00000 0.00000 -0.00028 -0.00028 1.96818 A78 1.92001 0.00000 0.00000 0.00016 0.00016 1.92018 A79 1.90132 0.00000 0.00000 -0.00004 -0.00004 1.90128 A80 1.90529 0.00000 0.00000 0.00003 0.00003 1.90532 A81 1.90769 0.00000 0.00000 0.00010 0.00010 1.90779 A82 1.85774 0.00000 0.00000 0.00005 0.00005 1.85779 A83 1.93124 0.00000 0.00000 0.00010 0.00010 1.93134 A84 1.93288 0.00000 0.00000 -0.00013 -0.00013 1.93275 A85 1.94582 0.00000 0.00000 -0.00015 -0.00015 1.94568 A86 1.88744 0.00000 0.00000 0.00003 0.00003 1.88747 A87 1.88361 0.00000 0.00000 0.00011 0.00011 1.88373 A88 1.88069 0.00000 0.00000 0.00004 0.00004 1.88074 A89 2.01280 0.00000 0.00000 -0.00004 -0.00004 2.01276 A90 1.89351 0.00000 0.00000 0.00013 0.00013 1.89364 A91 1.89268 0.00000 0.00000 -0.00004 -0.00004 1.89264 A92 1.90784 0.00000 0.00000 -0.00002 -0.00002 1.90782 A93 1.90774 0.00000 0.00000 0.00000 0.00000 1.90774 A94 1.84154 0.00000 0.00000 -0.00002 -0.00002 1.84151 A95 1.92917 0.00000 0.00000 0.00001 0.00001 1.92918 A96 1.94404 0.00000 0.00000 0.00008 0.00008 1.94412 A97 1.94446 0.00000 0.00000 -0.00009 -0.00009 1.94437 A98 1.87952 0.00000 0.00000 -0.00005 -0.00005 1.87947 A99 1.87930 0.00000 0.00000 0.00005 0.00005 1.87935 A100 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A101 2.28738 -0.00001 0.00000 0.00003 0.00003 2.28741 A102 2.05921 0.00001 0.00000 -0.00004 -0.00004 2.05917 A103 1.93660 -0.00001 0.00000 0.00001 0.00001 1.93660 A104 1.95380 0.00000 0.00000 0.00004 0.00004 1.95385 A105 2.19848 -0.00003 0.00000 -0.00008 -0.00008 2.19840 A106 2.12897 0.00003 0.00000 0.00005 0.00005 2.12902 A107 1.60002 0.00000 0.00000 -0.00003 -0.00003 1.59999 A108 1.98910 -0.00001 0.00000 -0.00004 -0.00004 1.98906 A109 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A110 2.14733 0.00000 0.00000 0.00004 0.00004 2.14736 A111 1.94516 0.00001 0.00000 0.00002 0.00002 1.94518 A112 2.09639 -0.00001 0.00000 0.00006 0.00006 2.09645 A113 2.24160 0.00000 0.00000 -0.00008 -0.00008 2.24153 A114 1.96804 0.00004 0.00000 -0.00008 -0.00008 1.96796 A115 1.89977 -0.00001 0.00000 0.00004 0.00004 1.89981 A116 1.92339 -0.00002 0.00000 -0.00015 -0.00015 1.92324 A117 1.90769 -0.00001 0.00000 -0.00005 -0.00005 1.90765 A118 1.90474 -0.00001 0.00000 0.00023 0.00023 1.90497 A119 1.85685 0.00001 0.00000 0.00001 0.00001 1.85686 A120 1.93204 0.00000 0.00000 0.00006 0.00006 1.93209 A121 1.94460 0.00002 0.00000 -0.00013 -0.00013 1.94447 A122 1.93281 -0.00001 0.00000 0.00008 0.00008 1.93289 A123 1.88412 -0.00001 0.00000 0.00000 0.00000 1.88411 A124 1.88775 0.00000 0.00000 -0.00002 -0.00002 1.88773 A125 1.88042 0.00000 0.00000 0.00001 0.00001 1.88043 D1 -0.01889 0.00000 0.00000 0.00027 0.00027 -0.01862 D2 -3.12338 0.00000 0.00000 0.00016 0.00016 -3.12323 D3 3.10707 0.00000 0.00000 0.00029 0.00029 3.10735 D4 0.00257 0.00000 0.00000 0.00018 0.00018 0.00275 D5 0.02931 0.00000 0.00000 -0.00021 -0.00021 0.02909 D6 -3.09890 0.00000 0.00000 -0.00022 -0.00022 -3.09912 D7 -2.40236 0.00001 0.00000 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0.00000 0.00000 0.00263 0.00263 -2.23765 D64 -2.32083 0.00000 0.00000 0.00348 0.00348 -2.31735 D65 0.89628 0.00000 0.00000 0.00289 0.00289 0.89918 D66 -3.08232 0.00000 0.00000 -0.00098 -0.00098 -3.08330 D67 0.07414 0.00000 0.00000 -0.00080 -0.00080 0.07334 D68 -0.00849 0.00000 0.00000 -0.00046 -0.00046 -0.00895 D69 -3.13521 0.00000 0.00000 -0.00028 -0.00028 -3.13549 D70 3.08711 0.00000 0.00000 0.00091 0.00091 3.08803 D71 0.00897 0.00001 0.00000 0.00042 0.00042 0.00939 D72 0.00298 0.00000 0.00000 0.00026 0.00026 0.00324 D73 3.09648 0.00000 0.00000 -0.00028 -0.00028 3.09620 D74 3.12953 0.00000 0.00000 0.00008 0.00008 3.12961 D75 -0.06015 0.00000 0.00000 -0.00046 -0.00046 -0.06061 D76 -0.00748 -0.00001 0.00000 -0.00028 -0.00028 -0.00776 D77 3.12560 0.00000 0.00000 -0.00020 -0.00020 3.12540 D78 0.00403 0.00001 0.00000 0.00007 0.00007 0.00410 D79 -3.12766 0.00000 0.00000 -0.00003 -0.00003 -3.12769 D80 -3.08735 0.00000 0.00000 0.00063 0.00063 -3.08672 D81 0.06415 0.00000 0.00000 0.00053 0.00053 0.06468 D82 -1.21942 -0.00001 0.00000 -0.00778 -0.00778 -1.22720 D83 2.93212 -0.00001 0.00000 -0.00774 -0.00774 2.92438 D84 0.90195 -0.00001 0.00000 -0.00787 -0.00787 0.89409 D85 1.86724 -0.00001 0.00000 -0.00840 -0.00840 1.85884 D86 -0.26441 -0.00001 0.00000 -0.00835 -0.00835 -0.27276 D87 -2.29458 -0.00001 0.00000 -0.00848 -0.00848 -2.30306 D88 0.87528 0.00000 0.00000 0.00226 0.00226 0.87753 D89 -2.19074 0.00000 0.00000 0.00228 0.00228 -2.18846 D90 -2.27681 0.00001 0.00000 0.00236 0.00236 -2.27445 D91 0.94036 0.00001 0.00000 0.00238 0.00238 0.94274 D92 -3.09104 0.00000 0.00000 0.00024 0.00024 -3.09080 D93 0.07225 0.00000 0.00000 -0.00001 -0.00001 0.07224 D94 -0.01759 0.00000 0.00000 0.00021 0.00021 -0.01738 D95 -3.13749 0.00000 0.00000 -0.00003 -0.00003 -3.13752 D96 3.09748 0.00000 0.00000 -0.00028 -0.00028 3.09720 D97 0.01919 0.00000 0.00000 -0.00027 -0.00027 0.01892 D98 0.00544 0.00000 0.00000 -0.00001 -0.00001 0.00543 D99 -3.12624 0.00000 0.00000 -0.00028 -0.00028 -3.12652 D100 3.12505 0.00000 0.00000 0.00023 0.00023 3.12528 D101 -0.00663 0.00000 0.00000 -0.00004 -0.00004 -0.00667 D102 -0.01670 0.00000 0.00000 0.00027 0.00027 -0.01643 D103 3.11676 0.00000 0.00000 0.00023 0.00023 3.11699 D104 0.00971 0.00000 0.00000 -0.00020 -0.00020 0.00951 D105 -3.12283 0.00000 0.00000 -0.00015 -0.00015 -3.12299 D106 3.14101 0.00000 0.00000 0.00008 0.00008 3.14109 D107 0.00847 0.00000 0.00000 0.00013 0.00013 0.00860 D108 3.12344 0.00000 0.00000 0.00228 0.00228 3.12572 D109 0.97743 0.00000 0.00000 0.00223 0.00223 0.97966 D110 -1.01450 0.00000 0.00000 0.00222 0.00222 -1.01228 D111 -0.00676 0.00000 0.00000 0.00197 0.00197 -0.00480 D112 -2.15278 0.00000 0.00000 0.00192 0.00192 -2.15086 D113 2.13848 0.00000 0.00000 0.00190 0.00190 2.14038 D114 3.12478 0.00000 0.00000 -0.00012 -0.00012 3.12466 D115 -1.06565 0.00000 0.00000 -0.00015 -0.00015 -1.06580 D116 1.02783 0.00000 0.00000 -0.00008 -0.00008 1.02775 D117 -1.01650 0.00000 0.00000 -0.00015 -0.00015 -1.01666 D118 1.07625 0.00000 0.00000 -0.00019 -0.00019 1.07607 D119 -3.11346 0.00000 0.00000 -0.00011 -0.00011 -3.11357 D120 1.00835 0.00000 0.00000 -0.00017 -0.00017 1.00817 D121 3.10110 0.00000 0.00000 -0.00021 -0.00021 3.10089 D122 -1.08861 0.00000 0.00000 -0.00013 -0.00013 -1.08874 D123 3.12541 0.00000 0.00000 -0.00076 -0.00076 3.12465 D124 -1.06499 0.00000 0.00000 -0.00075 -0.00075 -1.06573 D125 1.02892 0.00000 0.00000 -0.00088 -0.00088 1.02804 D126 -1.01787 0.00000 0.00000 -0.00073 -0.00073 -1.01859 D127 1.07492 0.00000 0.00000 -0.00071 -0.00071 1.07421 D128 -3.11436 0.00000 0.00000 -0.00084 -0.00084 -3.11520 D129 1.00765 0.00000 0.00000 -0.00059 -0.00059 1.00705 D130 3.10044 0.00000 0.00000 -0.00058 -0.00058 3.09986 D131 -1.08884 0.00000 0.00000 -0.00071 -0.00071 -1.08955 D132 -3.14145 0.00000 0.00000 -0.00097 -0.00097 3.14077 D133 -1.05267 0.00000 0.00000 -0.00097 -0.00097 -1.05364 D134 1.05297 0.00000 0.00000 -0.00097 -0.00097 1.05200 D135 -1.00306 0.00000 0.00000 -0.00084 -0.00084 -1.00390 D136 1.08572 0.00000 0.00000 -0.00085 -0.00085 1.08487 D137 -3.09183 0.00000 0.00000 -0.00085 -0.00085 -3.09267 D138 1.00452 0.00000 0.00000 -0.00088 -0.00088 1.00364 D139 3.09330 0.00000 0.00000 -0.00089 -0.00089 3.09241 D140 -1.08425 0.00000 0.00000 -0.00089 -0.00089 -1.08513 D141 -3.13559 0.00000 0.00000 -0.00019 -0.00019 -3.13578 D142 -0.05998 0.00000 0.00000 -0.00003 -0.00003 -0.06001 D143 0.00774 0.00000 0.00000 -0.00009 -0.00009 0.00765 D144 3.08335 0.00000 0.00000 0.00007 0.00007 3.08342 D145 3.13214 0.00000 0.00000 0.00016 0.00016 3.13230 D146 -0.01094 0.00000 0.00000 0.00008 0.00008 -0.01086 D147 0.00085 0.00000 0.00000 0.00005 0.00005 0.00090 D148 3.13706 0.00000 0.00000 0.00014 0.00014 3.13720 D149 -3.07779 0.00000 0.00000 -0.00009 -0.00009 -3.07788 D150 0.05842 0.00000 0.00000 0.00000 0.00000 0.05842 D151 -1.82658 0.00000 0.00000 -0.00393 -0.00393 -1.83051 D152 2.33660 -0.00001 0.00000 -0.00385 -0.00385 2.33276 D153 0.30651 0.00000 0.00000 -0.00380 -0.00380 0.30271 D154 1.24285 0.00000 0.00000 -0.00376 -0.00376 1.23909 D155 -0.87715 -0.00001 0.00000 -0.00368 -0.00368 -0.88083 D156 -2.90725 0.00000 0.00000 -0.00363 -0.00363 -2.91087 D157 0.01142 0.00000 0.00000 -0.00005 -0.00005 0.01137 D158 -3.13775 0.00000 0.00000 -0.00011 -0.00011 -3.13787 D159 -0.00920 0.00000 0.00000 0.00001 0.00001 -0.00919 D160 3.14077 0.00000 0.00000 0.00008 0.00008 3.14085 D161 3.13778 0.00000 0.00000 -0.00008 -0.00008 3.13770 D162 0.00456 0.00000 0.00000 -0.00001 -0.00001 0.00455 D163 -3.12195 -0.00001 0.00000 -0.00126 -0.00126 -3.12321 D164 -1.02511 -0.00001 0.00000 -0.00130 -0.00130 -1.02641 D165 1.06759 0.00000 0.00000 -0.00132 -0.00132 1.06627 D166 -1.00645 0.00000 0.00000 -0.00129 -0.00129 -1.00774 D167 1.09040 0.00000 0.00000 -0.00134 -0.00134 1.08906 D168 -3.10009 0.00000 0.00000 -0.00136 -0.00136 -3.10145 D169 1.01768 0.00000 0.00000 -0.00117 -0.00117 1.01651 D170 3.11453 0.00000 0.00000 -0.00122 -0.00122 3.11331 D171 -1.07596 0.00000 0.00000 -0.00124 -0.00124 -1.07720 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.037943 0.001800 NO RMS Displacement 0.008515 0.001200 NO Predicted change in Energy=-3.317348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002811 -0.206214 0.377454 2 6 0 -3.513769 -1.192768 1.197751 3 6 0 -4.934381 -1.274876 1.114945 4 6 0 -5.519475 -0.373980 0.260674 5 16 0 -4.286065 0.593783 -0.514819 6 1 0 -5.519332 -1.967586 1.707694 7 6 0 -2.714260 -2.072402 2.127411 8 6 0 -2.526860 -3.507707 1.605466 9 1 0 -3.229636 -2.109533 3.093479 10 1 0 -1.737640 -1.621567 2.316017 11 1 0 -1.970215 -4.110888 2.327965 12 1 0 -3.490038 -3.994240 1.430142 13 1 0 -1.974638 -3.515218 0.662610 14 6 0 -1.635993 0.250488 0.172141 15 6 0 -1.187086 1.544223 0.062198 16 16 0 -0.304482 -0.859093 -0.065254 17 6 0 0.206861 1.678564 -0.201530 18 1 0 -1.847503 2.393946 0.184687 19 6 0 0.837117 0.454461 -0.298822 20 6 0 2.232917 0.113480 -0.547740 21 6 0 2.726700 -0.810561 -1.434265 22 16 0 3.546303 0.804715 0.380083 23 6 0 4.142625 -0.978694 -1.403831 24 1 0 2.082365 -1.356062 -2.112950 25 6 0 4.741168 -0.163315 -0.466018 26 6 0 6.146073 0.005578 -0.107856 27 6 0 6.707400 -0.016780 1.143283 28 16 0 7.370399 0.388887 -1.304005 29 6 0 8.113189 0.246046 1.169624 30 1 0 6.126965 -0.237628 2.030945 31 6 0 8.602397 0.474450 -0.086924 32 1 0 9.619134 0.682365 -0.381564 33 6 0 0.855461 3.025593 -0.411917 34 6 0 0.452902 3.678232 -1.746116 35 1 0 1.941180 2.929400 -0.374362 36 1 0 0.574354 3.687694 0.414767 37 1 0 0.927466 4.657270 -1.855175 38 1 0 0.759995 3.055375 -2.589856 39 1 0 -0.629111 3.818932 -1.812013 40 6 0 4.848770 -1.993726 -2.269974 41 6 0 4.578090 -3.443222 -1.829981 42 1 0 5.923998 -1.810852 -2.258466 43 1 0 4.523038 -1.863362 -3.308116 44 1 0 5.090936 -4.148717 -2.489496 45 1 0 4.933356 -3.610821 -0.810182 46 1 0 3.510285 -3.675875 -1.853504 47 6 0 8.920064 0.247802 2.446863 48 6 0 10.414066 0.528070 2.276500 49 1 0 8.787129 -0.720857 2.943751 50 1 0 8.487545 0.989386 3.129438 51 1 0 10.919855 0.511719 3.244693 52 1 0 10.890635 -0.222633 1.640006 53 1 0 10.587249 1.510175 1.827916 54 6 0 -6.933228 -0.245662 -0.073707 55 6 0 -7.751081 0.863820 -0.143882 56 16 0 -7.822339 -1.707899 -0.470842 57 6 0 -9.090861 0.518364 -0.508376 58 6 0 -9.283662 -0.815604 -0.707832 59 1 0 -9.881734 1.251130 -0.611340 60 1 0 -10.191859 -1.327868 -0.986093 61 6 0 -7.355430 2.279799 0.198564 62 6 0 -7.925377 2.746942 1.549702 63 1 0 -7.709625 2.948018 -0.594424 64 1 0 -6.268958 2.373078 0.217160 65 1 0 -7.634358 3.780794 1.755327 66 1 0 -9.017262 2.695588 1.561405 67 1 0 -7.553797 2.120135 2.364090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438800 0.0270277 0.0261438 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.5021280406 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81432976 A.U. after 11 cycles Convg = 0.4296D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017700 -0.000015791 -0.000002182 2 6 0.000011350 0.000014162 -0.000005946 3 6 -0.000000014 -0.000009611 -0.000031719 4 6 -0.000004238 -0.000033034 0.000053490 5 16 0.000002367 0.000013056 -0.000015609 6 1 -0.000004226 0.000013741 0.000004951 7 6 -0.000002899 0.000004717 0.000006067 8 6 -0.000000591 -0.000006170 -0.000002103 9 1 0.000002329 -0.000001587 0.000001521 10 1 0.000002917 0.000002366 0.000002640 11 1 -0.000000051 -0.000000661 -0.000001960 12 1 0.000001388 -0.000000804 0.000000288 13 1 0.000000470 0.000002199 0.000001534 14 6 0.000015203 0.000007583 0.000009459 15 6 0.000002862 0.000004477 -0.000010293 16 16 0.000000461 0.000000840 -0.000004414 17 6 -0.000016358 0.000005597 0.000001140 18 1 -0.000000884 -0.000003515 0.000001741 19 6 -0.000016273 0.000003925 -0.000007176 20 6 0.000024597 -0.000027309 0.000015937 21 6 -0.000013962 0.000010044 -0.000015537 22 16 0.000000262 0.000004277 -0.000019730 23 6 0.000023172 0.000000943 0.000008749 24 1 -0.000003387 0.000006025 -0.000002928 25 6 -0.000010655 -0.000001155 0.000022310 26 6 -0.000007341 0.000011507 0.000009222 27 6 -0.000000892 -0.000005509 -0.000002084 28 16 0.000009747 -0.000017577 -0.000017600 29 6 0.000003590 -0.000011731 -0.000008452 30 1 0.000001101 -0.000001422 0.000000088 31 6 -0.000009147 0.000013764 0.000016034 32 1 -0.000001561 0.000003248 0.000004145 33 6 0.000011592 -0.000007719 0.000004860 34 6 0.000004286 0.000003410 0.000002308 35 1 -0.000005314 0.000001119 -0.000001389 36 1 -0.000003418 0.000000735 0.000002505 37 1 -0.000000071 0.000000295 -0.000003001 38 1 0.000000427 -0.000001145 0.000001137 39 1 -0.000001756 0.000001797 -0.000002127 40 6 -0.000013705 -0.000002184 0.000006239 41 6 -0.000008226 -0.000002905 -0.000005182 42 1 0.000002243 0.000005264 -0.000010067 43 1 0.000008616 -0.000005360 0.000008155 44 1 -0.000001847 -0.000001556 0.000000541 45 1 -0.000001602 0.000000157 0.000007634 46 1 0.000003083 -0.000001756 -0.000002352 47 6 0.000005875 -0.000000176 0.000004187 48 6 -0.000002149 -0.000002650 -0.000002561 49 1 0.000003339 0.000002031 -0.000001485 50 1 -0.000000414 -0.000002520 0.000002030 51 1 0.000001697 -0.000000559 0.000002290 52 1 0.000001755 -0.000001304 0.000000857 53 1 -0.000003109 -0.000002622 0.000001147 54 6 -0.000010472 0.000038502 0.000000402 55 6 0.000002242 -0.000018783 -0.000024143 56 16 0.000042446 -0.000015612 -0.000017929 57 6 0.000009338 0.000032715 0.000016728 58 6 -0.000029676 -0.000016179 -0.000024728 59 1 -0.000001838 0.000004310 0.000011577 60 1 -0.000001761 0.000009182 0.000010396 61 6 -0.000000815 -0.000029494 0.000043340 62 6 -0.000004377 0.000040283 -0.000022306 63 1 0.000006053 0.000007455 -0.000021199 64 1 -0.000002915 -0.000006076 0.000009812 65 1 0.000007118 0.000002249 -0.000006674 66 1 0.000001687 -0.000024256 -0.000001378 67 1 -0.000009965 0.000006757 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053490 RMS 0.000012148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058219 RMS 0.000008291 Search for a local minimum. Step number 24 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 23 24 Trust test= 4.56D-01 RLast= 2.62D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00062 0.00068 0.00251 0.00252 0.00255 Eigenvalues --- 0.00291 0.00374 0.00459 0.00592 0.00629 Eigenvalues --- 0.00639 0.00886 0.01235 0.01293 0.01336 Eigenvalues --- 0.01393 0.01423 0.01439 0.01450 0.01498 Eigenvalues --- 0.01637 0.01670 0.01678 0.01706 0.01754 Eigenvalues --- 0.01777 0.01831 0.01919 0.01998 0.02027 Eigenvalues --- 0.02073 0.02085 0.02102 0.02144 0.02147 Eigenvalues --- 0.02183 0.02210 0.02224 0.02319 0.02525 Eigenvalues --- 0.02725 0.03620 0.03691 0.03783 0.03952 Eigenvalues --- 0.03992 0.04036 0.04143 0.04356 0.05335 Eigenvalues --- 0.05350 0.05369 0.05372 0.05418 0.05420 Eigenvalues --- 0.05424 0.05452 0.05473 0.05492 0.05494 Eigenvalues --- 0.05564 0.05608 0.05754 0.05860 0.09238 Eigenvalues --- 0.09384 0.09401 0.09528 0.09850 0.12843 Eigenvalues --- 0.12855 0.12910 0.12951 0.13163 0.13827 Eigenvalues --- 0.15440 0.15935 0.15960 0.15980 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16004 Eigenvalues --- 0.16011 0.16015 0.16026 0.16082 0.16142 Eigenvalues --- 0.16364 0.20780 0.21812 0.21944 0.21984 Eigenvalues --- 0.22034 0.22440 0.22847 0.23472 0.23512 Eigenvalues --- 0.23605 0.23785 0.23908 0.24178 0.24662 Eigenvalues --- 0.24851 0.24947 0.24957 0.24981 0.24988 Eigenvalues --- 0.25000 0.25028 0.25081 0.25149 0.25329 Eigenvalues --- 0.25529 0.25701 0.26278 0.27021 0.28624 Eigenvalues --- 0.28643 0.28663 0.28998 0.29444 0.29489 Eigenvalues --- 0.29511 0.29619 0.29690 0.30022 0.30133 Eigenvalues --- 0.31085 0.31306 0.31344 0.31388 0.31397 Eigenvalues --- 0.31459 0.31863 0.31876 0.31904 0.32388 Eigenvalues --- 0.32670 0.33273 0.34044 0.34046 0.34125 Eigenvalues --- 0.34162 0.34164 0.34179 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34419 0.34431 0.34455 Eigenvalues --- 0.34460 0.34492 0.34497 0.34508 0.34531 Eigenvalues --- 0.34589 0.34747 0.34757 0.35005 0.35524 Eigenvalues --- 0.35596 0.35604 0.35615 0.35995 0.36145 Eigenvalues --- 0.36979 0.37157 0.37334 0.37843 0.39510 Eigenvalues --- 0.39888 0.40132 0.40399 0.40491 0.43617 Eigenvalues --- 0.46555 0.46650 0.46938 0.47494 0.49084 Eigenvalues --- 0.49400 0.49671 0.50629 0.51738 0.55344 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43348018D-07. Quartic linear search produced a step of -0.42474. Iteration 1 RMS(Cart)= 0.00310511 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.00000 0.00004 -0.00002 0.00002 2.60979 R2 3.31801 0.00000 0.00004 0.00001 0.00005 3.31806 R3 2.75078 -0.00001 -0.00007 0.00002 -0.00005 2.75073 R4 2.69360 -0.00001 -0.00002 0.00003 0.00001 2.69360 R5 2.85170 0.00001 0.00001 0.00000 0.00001 2.85171 R6 2.59363 -0.00002 -0.00001 -0.00003 -0.00004 2.59359 R7 2.04699 0.00000 0.00000 0.00000 0.00000 2.04699 R8 3.30527 0.00001 0.00004 -0.00003 0.00002 3.30528 R9 2.75601 0.00000 -0.00002 0.00003 0.00002 2.75602 R10 2.90775 -0.00001 0.00000 -0.00001 -0.00001 2.90774 R11 2.07033 0.00000 0.00000 0.00001 0.00000 2.07033 R12 2.06371 0.00000 -0.00001 0.00000 -0.00001 2.06370 R13 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R16 2.59613 0.00000 0.00004 -0.00001 0.00003 2.59615 R17 3.30591 0.00000 0.00001 0.00000 0.00001 3.30592 R18 2.69290 0.00000 -0.00003 0.00001 -0.00002 2.69288 R19 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R20 3.31819 0.00000 0.00004 -0.00002 0.00002 3.31821 R21 2.60831 -0.00001 0.00001 -0.00001 0.00000 2.60831 R22 2.85307 0.00000 0.00001 -0.00002 -0.00001 2.85306 R23 2.75569 -0.00002 -0.00006 0.00000 -0.00007 2.75562 R24 2.59354 0.00002 0.00003 0.00001 0.00003 2.59358 R25 3.30764 0.00000 0.00002 0.00000 0.00002 3.30765 R26 2.69512 -0.00001 -0.00001 -0.00002 -0.00003 2.69509 R27 2.04698 0.00000 0.00000 0.00001 0.00000 2.04698 R28 3.31682 0.00000 0.00003 -0.00002 0.00001 3.31683 R29 2.60658 0.00000 0.00001 -0.00001 0.00000 2.60658 R30 2.85288 0.00000 0.00002 -0.00001 0.00001 2.85289 R31 2.75833 0.00000 -0.00004 0.00002 -0.00002 2.75830 R32 2.59171 0.00000 0.00002 -0.00001 0.00001 2.59171 R33 3.31466 0.00000 0.00000 0.00000 0.00000 3.31466 R34 2.70304 -0.00001 -0.00001 0.00000 -0.00001 2.70303 R35 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R36 3.27661 0.00000 0.00000 0.00000 0.00000 3.27661 R37 2.58444 0.00000 0.00000 0.00001 0.00000 2.58445 R38 2.85492 -0.00001 -0.00001 0.00000 -0.00001 2.85490 R39 2.03862 0.00000 0.00000 0.00000 0.00000 2.03862 R40 2.90802 0.00000 0.00001 0.00001 0.00001 2.90803 R41 2.06097 0.00001 0.00000 0.00001 0.00001 2.06098 R42 2.07079 0.00000 -0.00001 0.00000 0.00000 2.07078 R43 2.06631 0.00000 0.00001 0.00000 0.00001 2.06632 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06568 0.00000 0.00000 0.00000 0.00000 2.06567 R46 2.90791 0.00000 -0.00003 0.00001 -0.00001 2.90789 R47 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R48 2.07081 0.00000 0.00003 -0.00002 0.00001 2.07082 R49 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R50 2.06516 0.00000 0.00000 0.00000 0.00001 2.06517 R51 2.06568 0.00000 0.00000 0.00001 0.00000 2.06568 R52 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R53 2.07256 0.00000 -0.00001 0.00000 -0.00001 2.07256 R54 2.07261 0.00000 0.00000 0.00000 0.00000 2.07262 R55 2.06447 0.00000 0.00000 0.00000 0.00000 2.06446 R56 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R57 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R58 2.60807 0.00001 0.00002 0.00001 0.00003 2.60810 R59 3.31989 -0.00001 -0.00001 -0.00005 -0.00006 3.31983 R60 2.70383 0.00002 0.00001 0.00003 0.00003 2.70386 R61 2.85268 0.00000 -0.00002 0.00003 0.00001 2.85269 R62 3.26645 -0.00004 -0.00002 -0.00008 -0.00011 3.26634 R63 2.57477 -0.00002 0.00000 -0.00002 -0.00002 2.57475 R64 2.04669 -0.00001 0.00000 -0.00002 -0.00002 2.04668 R65 2.03938 0.00001 0.00001 0.00001 0.00001 2.03940 R66 2.90836 -0.00003 -0.00001 -0.00007 -0.00008 2.90828 R67 2.07078 0.00002 0.00000 0.00002 0.00002 2.07080 R68 2.06099 0.00000 0.00002 -0.00004 -0.00002 2.06096 R69 2.06649 0.00000 0.00001 -0.00001 0.00000 2.06648 R70 2.06576 0.00000 0.00001 -0.00001 0.00000 2.06576 R71 2.06507 0.00000 0.00001 -0.00001 0.00000 2.06507 A1 1.93577 -0.00001 -0.00004 0.00000 -0.00004 1.93573 A2 2.28538 0.00001 0.00012 -0.00004 0.00008 2.28547 A3 2.06194 0.00000 -0.00008 0.00004 -0.00004 2.06189 A4 1.95561 0.00000 0.00001 0.00000 0.00001 1.95562 A5 2.19729 0.00001 0.00009 -0.00002 0.00008 2.19736 A6 2.12968 -0.00001 -0.00011 0.00001 -0.00009 2.12959 A7 2.00779 0.00001 0.00004 -0.00001 0.00002 2.00781 A8 2.14510 -0.00001 -0.00005 0.00003 -0.00002 2.14508 A9 2.12957 0.00000 0.00002 -0.00001 0.00001 2.12958 A10 1.91615 0.00000 -0.00003 0.00002 -0.00001 1.91614 A11 2.23154 0.00003 0.00004 0.00005 0.00009 2.23163 A12 2.13323 -0.00003 -0.00001 -0.00008 -0.00009 2.13314 A13 1.60878 0.00000 0.00002 -0.00001 0.00001 1.60879 A14 1.98153 0.00001 0.00000 0.00003 0.00003 1.98156 A15 1.88994 0.00000 -0.00002 -0.00001 -0.00003 1.88992 A16 1.91724 0.00000 0.00005 -0.00002 0.00003 1.91727 A17 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A18 1.91214 0.00000 -0.00001 0.00002 0.00000 1.91214 A19 1.85708 0.00000 -0.00001 0.00000 -0.00001 1.85707 A20 1.93095 0.00000 -0.00001 -0.00001 -0.00002 1.93093 A21 1.94145 0.00000 0.00000 -0.00001 -0.00002 1.94144 A22 1.93977 0.00000 0.00001 0.00002 0.00003 1.93980 A23 1.88491 0.00000 0.00000 0.00000 0.00001 1.88491 A24 1.88501 0.00000 0.00000 0.00000 0.00000 1.88501 A25 1.87949 0.00000 -0.00001 0.00000 0.00000 1.87949 A26 2.23136 0.00000 -0.00005 0.00001 -0.00004 2.23132 A27 2.13508 0.00001 0.00010 -0.00001 0.00009 2.13517 A28 1.91530 -0.00001 -0.00004 0.00000 -0.00004 1.91526 A29 2.00780 0.00000 0.00003 0.00000 0.00002 2.00782 A30 2.12998 0.00000 0.00001 -0.00001 0.00000 2.12998 A31 2.14528 0.00000 -0.00004 0.00001 -0.00003 2.14525 A32 1.60922 0.00000 0.00002 0.00000 0.00002 1.60924 A33 1.95638 0.00000 0.00001 0.00000 0.00001 1.95639 A34 2.12955 -0.00001 -0.00007 0.00000 -0.00007 2.12948 A35 2.19602 0.00001 0.00006 0.00001 0.00006 2.19608 A36 1.93606 0.00000 -0.00003 0.00001 -0.00002 1.93604 A37 2.06019 0.00000 -0.00011 0.00005 -0.00006 2.06013 A38 2.28693 0.00001 0.00013 -0.00005 0.00008 2.28701 A39 2.22947 0.00000 -0.00005 0.00004 -0.00001 2.22946 A40 2.13578 0.00000 0.00006 -0.00003 0.00003 2.13581 A41 1.91594 0.00000 -0.00002 0.00000 -0.00002 1.91591 A42 2.00731 0.00000 0.00002 -0.00001 0.00002 2.00732 A43 2.12912 0.00001 -0.00002 0.00004 0.00002 2.12914 A44 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A45 1.60829 0.00000 0.00001 0.00000 0.00001 1.60829 A46 1.95587 0.00000 0.00000 0.00001 0.00001 1.95588 A47 2.13104 0.00000 0.00001 0.00001 0.00001 2.13105 A48 2.19513 -0.00001 0.00001 -0.00002 -0.00001 2.19511 A49 1.93732 0.00000 -0.00001 0.00000 0.00000 1.93731 A50 2.06364 -0.00001 -0.00006 0.00003 -0.00003 2.06361 A51 2.28219 0.00000 0.00007 -0.00003 0.00003 2.28222 A52 2.23432 -0.00001 -0.00004 -0.00001 -0.00005 2.23428 A53 2.12914 0.00001 0.00006 -0.00001 0.00005 2.12918 A54 1.91769 0.00000 -0.00002 0.00001 -0.00001 1.91769 A55 1.99990 0.00000 0.00001 -0.00001 0.00000 1.99990 A56 2.13119 0.00000 0.00001 -0.00001 0.00000 2.13119 A57 2.15189 0.00000 -0.00003 0.00002 -0.00001 2.15188 A58 1.59886 0.00000 0.00001 -0.00001 0.00000 1.59886 A59 1.94477 0.00000 0.00000 0.00000 0.00000 1.94478 A60 2.14205 -0.00001 -0.00006 0.00002 -0.00004 2.14200 A61 2.19632 0.00001 0.00006 -0.00002 0.00004 2.19636 A62 1.96331 0.00000 -0.00001 0.00000 -0.00001 1.96331 A63 2.07997 0.00000 -0.00001 0.00000 -0.00001 2.07997 A64 2.23986 0.00000 0.00001 0.00000 0.00001 2.23988 A65 1.96798 -0.00001 -0.00005 0.00002 -0.00003 1.96795 A66 1.92216 0.00000 0.00004 -0.00002 0.00002 1.92218 A67 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A68 1.90465 0.00000 0.00001 -0.00001 0.00000 1.90464 A69 1.90786 0.00000 0.00002 0.00001 0.00003 1.90789 A70 1.85739 0.00000 -0.00001 0.00000 -0.00001 1.85739 A71 1.93122 0.00000 0.00004 -0.00002 0.00002 1.93124 A72 1.93283 0.00000 -0.00001 0.00000 -0.00001 1.93282 A73 1.94528 0.00000 -0.00001 0.00002 0.00001 1.94529 A74 1.88743 0.00000 0.00000 0.00000 0.00000 1.88743 A75 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A76 1.88072 0.00000 -0.00001 0.00000 -0.00001 1.88071 A77 1.96818 0.00001 0.00012 -0.00007 0.00006 1.96823 A78 1.92018 0.00000 -0.00007 0.00007 0.00000 1.92018 A79 1.90128 -0.00001 0.00002 -0.00007 -0.00006 1.90123 A80 1.90532 0.00000 -0.00001 0.00004 0.00003 1.90535 A81 1.90779 0.00000 -0.00004 0.00001 -0.00003 1.90776 A82 1.85779 0.00000 -0.00002 0.00001 -0.00001 1.85779 A83 1.93134 0.00000 -0.00004 0.00003 -0.00002 1.93133 A84 1.93275 0.00001 0.00006 0.00001 0.00007 1.93281 A85 1.94568 -0.00001 0.00006 -0.00008 -0.00002 1.94566 A86 1.88747 0.00000 -0.00001 0.00000 -0.00001 1.88746 A87 1.88373 0.00000 -0.00005 0.00004 -0.00001 1.88372 A88 1.88074 0.00000 -0.00002 0.00001 -0.00001 1.88073 A89 2.01276 0.00001 0.00002 0.00000 0.00002 2.01277 A90 1.89364 -0.00001 -0.00005 0.00000 -0.00006 1.89358 A91 1.89264 0.00000 0.00002 0.00001 0.00003 1.89267 A92 1.90782 0.00000 0.00001 0.00000 0.00000 1.90782 A93 1.90774 0.00000 0.00000 0.00000 0.00000 1.90774 A94 1.84151 0.00000 0.00001 -0.00001 0.00000 1.84152 A95 1.92918 0.00000 0.00000 -0.00001 -0.00002 1.92916 A96 1.94412 0.00000 -0.00003 0.00001 -0.00002 1.94410 A97 1.94437 0.00000 0.00004 0.00000 0.00003 1.94440 A98 1.87947 0.00000 0.00002 -0.00001 0.00001 1.87948 A99 1.87935 0.00000 -0.00002 0.00001 -0.00001 1.87934 A100 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A101 2.28741 -0.00002 -0.00001 -0.00003 -0.00004 2.28736 A102 2.05917 0.00002 0.00002 0.00004 0.00005 2.05923 A103 1.93660 0.00000 0.00000 0.00000 -0.00001 1.93660 A104 1.95385 -0.00001 -0.00002 -0.00001 -0.00003 1.95382 A105 2.19840 -0.00003 0.00004 -0.00011 -0.00007 2.19833 A106 2.12902 0.00004 -0.00002 0.00013 0.00011 2.12913 A107 1.59999 0.00001 0.00001 0.00002 0.00003 1.60002 A108 1.98906 0.00000 0.00002 -0.00002 -0.00001 1.98906 A109 2.14674 0.00001 0.00000 0.00002 0.00002 2.14676 A110 2.14736 -0.00001 -0.00002 0.00001 -0.00001 2.14735 A111 1.94518 0.00001 -0.00001 0.00002 0.00001 1.94520 A112 2.09645 -0.00002 -0.00002 -0.00003 -0.00005 2.09639 A113 2.24153 0.00001 0.00003 0.00000 0.00004 2.24156 A114 1.96796 0.00006 0.00003 0.00014 0.00017 1.96813 A115 1.89981 -0.00002 -0.00002 -0.00001 -0.00003 1.89978 A116 1.92324 -0.00002 0.00007 -0.00017 -0.00011 1.92313 A117 1.90765 -0.00001 0.00002 0.00007 0.00009 1.90774 A118 1.90497 -0.00003 -0.00010 -0.00004 -0.00014 1.90483 A119 1.85686 0.00001 -0.00001 0.00000 0.00000 1.85686 A120 1.93209 -0.00001 -0.00002 -0.00003 -0.00006 1.93204 A121 1.94447 0.00004 0.00005 0.00014 0.00020 1.94466 A122 1.93289 -0.00002 -0.00004 -0.00004 -0.00007 1.93282 A123 1.88411 -0.00002 0.00000 -0.00008 -0.00008 1.88404 A124 1.88773 0.00001 0.00001 -0.00001 0.00000 1.88773 A125 1.88043 0.00000 0.00000 0.00002 0.00001 1.88044 D1 -0.01862 0.00000 -0.00011 -0.00003 -0.00015 -0.01877 D2 -3.12323 0.00000 -0.00007 0.00005 -0.00002 -3.12325 D3 3.10735 0.00000 -0.00012 -0.00010 -0.00022 3.10713 D4 0.00275 0.00000 -0.00007 -0.00002 -0.00009 0.00266 D5 0.02909 0.00001 0.00009 0.00009 0.00018 0.02927 D6 -3.09912 0.00001 0.00009 0.00014 0.00024 -3.09888 D7 -2.39813 0.00000 -0.00179 0.00060 -0.00120 -2.39933 D8 0.80724 -0.00001 -0.00187 0.00045 -0.00141 0.80583 D9 0.72692 0.00000 -0.00180 0.00053 -0.00128 0.72564 D10 -2.35090 -0.00001 -0.00187 0.00039 -0.00149 -2.35239 D11 -0.00605 0.00000 0.00009 -0.00006 0.00003 -0.00602 D12 -3.10752 0.00000 -0.00007 -0.00005 -0.00013 -3.10765 D13 3.10020 0.00000 0.00005 -0.00014 -0.00009 3.10011 D14 -0.00127 -0.00001 -0.00011 -0.00013 -0.00025 -0.00152 D15 -1.82352 0.00000 0.00039 -0.00019 0.00020 -1.82332 D16 2.34552 0.00000 0.00041 -0.00017 0.00023 2.34576 D17 0.32415 0.00000 0.00041 -0.00016 0.00024 0.32439 D18 1.35852 0.00000 0.00044 -0.00011 0.00034 1.35885 D19 -0.75563 0.00000 0.00046 -0.00009 0.00037 -0.75526 D20 -2.77700 0.00000 0.00045 -0.00007 0.00038 -2.77662 D21 0.02767 0.00000 -0.00002 0.00012 0.00010 0.02777 D22 3.09754 0.00000 0.00000 -0.00010 -0.00010 3.09744 D23 3.12954 0.00001 0.00014 0.00012 0.00026 3.12979 D24 -0.08378 0.00001 0.00016 -0.00011 0.00005 -0.08372 D25 -0.03190 -0.00001 -0.00004 -0.00012 -0.00016 -0.03206 D26 -3.10657 -0.00001 -0.00006 0.00009 0.00003 -3.10654 D27 2.32779 0.00000 0.00022 -0.00045 -0.00023 2.32757 D28 -0.81575 0.00001 0.00027 -0.00041 -0.00014 -0.81588 D29 -0.89359 0.00000 0.00024 -0.00069 -0.00045 -0.89404 D30 2.24606 0.00000 0.00029 -0.00065 -0.00036 2.24570 D31 -3.11016 0.00000 -0.00011 -0.00019 -0.00030 -3.11046 D32 -1.01513 0.00000 -0.00011 -0.00020 -0.00031 -1.01544 D33 1.07897 0.00000 -0.00011 -0.00019 -0.00030 1.07867 D34 -1.00256 0.00000 -0.00013 -0.00020 -0.00033 -1.00289 D35 1.09248 0.00000 -0.00013 -0.00021 -0.00034 1.09213 D36 -3.09661 0.00000 -0.00014 -0.00020 -0.00034 -3.09695 D37 1.02256 0.00000 -0.00015 -0.00020 -0.00036 1.02220 D38 3.11759 0.00000 -0.00015 -0.00022 -0.00037 3.11722 D39 -1.07150 0.00000 -0.00016 -0.00021 -0.00036 -1.07186 D40 -3.09046 -0.00001 -0.00004 -0.00010 -0.00014 -3.09060 D41 0.06806 0.00000 0.00001 -0.00007 -0.00006 0.06800 D42 -0.00611 0.00000 0.00003 0.00003 0.00006 -0.00605 D43 -3.13078 0.00000 0.00008 0.00006 0.00014 -3.13064 D44 3.09402 0.00001 0.00006 0.00009 0.00016 3.09418 D45 0.00592 0.00000 0.00001 -0.00003 -0.00002 0.00590 D46 0.00288 0.00000 -0.00005 -0.00002 -0.00008 0.00281 D47 3.09399 0.00000 -0.00012 0.00007 -0.00005 3.09394 D48 3.12739 0.00000 -0.00011 -0.00005 -0.00016 3.12723 D49 -0.06469 0.00000 -0.00017 0.00004 -0.00013 -0.06482 D50 -0.00443 0.00000 -0.00004 0.00002 -0.00002 -0.00445 D51 3.13332 -0.00001 -0.00013 -0.00004 -0.00017 3.13315 D52 0.00178 0.00000 0.00006 0.00000 0.00006 0.00184 D53 -3.13530 0.00001 0.00016 0.00006 0.00023 -3.13508 D54 -3.08702 0.00000 0.00013 -0.00009 0.00003 -3.08698 D55 0.05908 0.00000 0.00023 -0.00003 0.00021 0.05928 D56 -1.23112 0.00000 -0.00028 0.00031 0.00003 -1.23108 D57 2.92003 0.00000 -0.00027 0.00032 0.00005 2.92008 D58 0.88956 0.00000 -0.00029 0.00033 0.00005 0.88961 D59 1.85278 0.00000 -0.00035 0.00041 0.00006 1.85284 D60 -0.27925 0.00000 -0.00035 0.00042 0.00007 -0.27918 D61 -2.30972 0.00000 -0.00036 0.00043 0.00007 -2.30965 D62 0.82901 0.00000 -0.00137 0.00044 -0.00093 0.82809 D63 -2.23765 0.00000 -0.00112 0.00031 -0.00081 -2.23846 D64 -2.31735 0.00000 -0.00148 0.00037 -0.00111 -2.31845 D65 0.89918 -0.00001 -0.00123 0.00024 -0.00099 0.89819 D66 -3.08330 0.00001 0.00042 -0.00010 0.00031 -3.08299 D67 0.07334 0.00000 0.00034 -0.00009 0.00025 0.07359 D68 -0.00895 0.00001 0.00020 0.00001 0.00021 -0.00874 D69 -3.13549 0.00000 0.00012 0.00002 0.00014 -3.13535 D70 3.08803 -0.00001 -0.00039 0.00005 -0.00034 3.08769 D71 0.00939 -0.00001 -0.00018 -0.00006 -0.00024 0.00915 D72 0.00324 0.00000 -0.00011 0.00006 -0.00005 0.00319 D73 3.09620 0.00000 0.00012 -0.00007 0.00005 3.09625 D74 3.12961 0.00000 -0.00003 0.00005 0.00002 3.12963 D75 -0.06061 0.00000 0.00019 -0.00008 0.00012 -0.06049 D76 -0.00776 0.00001 0.00012 0.00010 0.00021 -0.00754 D77 3.12540 0.00001 0.00008 0.00007 0.00015 3.12556 D78 0.00410 0.00000 -0.00003 -0.00011 -0.00014 0.00396 D79 -3.12769 0.00000 0.00001 -0.00008 -0.00006 -3.12775 D80 -3.08672 0.00000 -0.00027 0.00003 -0.00024 -3.08696 D81 0.06468 0.00000 -0.00023 0.00006 -0.00017 0.06451 D82 -1.22720 -0.00001 0.00331 -0.00226 0.00104 -1.22616 D83 2.92438 -0.00001 0.00329 -0.00233 0.00096 2.92534 D84 0.89409 -0.00001 0.00334 -0.00235 0.00100 0.89508 D85 1.85884 -0.00001 0.00357 -0.00241 0.00115 1.86000 D86 -0.27276 -0.00001 0.00355 -0.00248 0.00107 -0.27169 D87 -2.30306 -0.00001 0.00360 -0.00249 0.00111 -2.30195 D88 0.87753 0.00000 -0.00096 0.00060 -0.00036 0.87717 D89 -2.18846 0.00001 -0.00097 0.00069 -0.00028 -2.18874 D90 -2.27445 0.00000 -0.00100 0.00057 -0.00043 -2.27489 D91 0.94274 0.00000 -0.00101 0.00065 -0.00036 0.94239 D92 -3.09080 -0.00001 -0.00010 -0.00008 -0.00018 -3.09098 D93 0.07224 0.00000 0.00000 -0.00002 -0.00002 0.07222 D94 -0.01738 -0.00001 -0.00009 -0.00016 -0.00025 -0.01763 D95 -3.13752 -0.00001 0.00001 -0.00010 -0.00009 -3.13761 D96 3.09720 0.00001 0.00012 0.00015 0.00027 3.09747 D97 0.01892 0.00001 0.00011 0.00023 0.00034 0.01926 D98 0.00543 0.00000 0.00001 -0.00002 -0.00001 0.00541 D99 -3.12652 0.00000 0.00012 0.00008 0.00020 -3.12632 D100 3.12528 0.00000 -0.00010 -0.00008 -0.00018 3.12510 D101 -0.00667 0.00000 0.00002 0.00002 0.00003 -0.00663 D102 -0.01643 -0.00001 -0.00012 -0.00025 -0.00036 -0.01679 D103 3.11699 -0.00001 -0.00010 -0.00013 -0.00023 3.11676 D104 0.00951 0.00001 0.00008 0.00020 0.00028 0.00979 D105 -3.12299 0.00000 0.00006 0.00007 0.00014 -3.12285 D106 3.14109 0.00001 -0.00003 0.00009 0.00006 3.14115 D107 0.00860 0.00000 -0.00006 -0.00003 -0.00009 0.00852 D108 3.12572 0.00000 -0.00097 0.00041 -0.00055 3.12517 D109 0.97966 0.00000 -0.00095 0.00042 -0.00053 0.97913 D110 -1.01228 0.00000 -0.00094 0.00042 -0.00052 -1.01280 D111 -0.00480 0.00000 -0.00083 0.00053 -0.00031 -0.00511 D112 -2.15086 0.00000 -0.00082 0.00053 -0.00028 -2.15114 D113 2.14038 0.00000 -0.00081 0.00054 -0.00027 2.14011 D114 3.12466 0.00000 0.00005 0.00007 0.00012 3.12478 D115 -1.06580 0.00000 0.00006 0.00006 0.00012 -1.06568 D116 1.02775 0.00000 0.00003 0.00007 0.00010 1.02785 D117 -1.01666 0.00000 0.00007 0.00005 0.00012 -1.01654 D118 1.07607 0.00000 0.00008 0.00004 0.00012 1.07619 D119 -3.11357 0.00000 0.00005 0.00005 0.00010 -3.11347 D120 1.00817 0.00000 0.00007 0.00005 0.00013 1.00830 D121 3.10089 0.00000 0.00009 0.00004 0.00013 3.10103 D122 -1.08874 0.00000 0.00006 0.00005 0.00011 -1.08863 D123 3.12465 0.00000 0.00032 -0.00007 0.00025 3.12490 D124 -1.06573 0.00000 0.00032 -0.00005 0.00027 -1.06546 D125 1.02804 0.00000 0.00037 -0.00008 0.00029 1.02833 D126 -1.01859 0.00000 0.00031 0.00001 0.00032 -1.01827 D127 1.07421 0.00000 0.00030 0.00004 0.00034 1.07455 D128 -3.11520 0.00000 0.00036 0.00000 0.00036 -3.11484 D129 1.00705 0.00000 0.00025 0.00006 0.00031 1.00737 D130 3.09986 0.00000 0.00025 0.00008 0.00033 3.10019 D131 -1.08955 0.00000 0.00030 0.00005 0.00035 -1.08920 D132 3.14077 0.00000 0.00041 0.00006 0.00048 3.14125 D133 -1.05364 0.00000 0.00041 0.00005 0.00046 -1.05318 D134 1.05200 0.00000 0.00041 0.00006 0.00047 1.05247 D135 -1.00390 0.00000 0.00036 0.00006 0.00042 -1.00348 D136 1.08487 0.00000 0.00036 0.00004 0.00040 1.08527 D137 -3.09267 0.00000 0.00036 0.00005 0.00041 -3.09226 D138 1.00364 0.00000 0.00037 0.00005 0.00043 1.00406 D139 3.09241 0.00000 0.00038 0.00003 0.00041 3.09282 D140 -1.08513 0.00000 0.00038 0.00004 0.00042 -1.08471 D141 -3.13578 0.00000 0.00008 0.00012 0.00020 -3.13558 D142 -0.06001 0.00001 0.00001 0.00027 0.00029 -0.05972 D143 0.00765 0.00000 0.00004 0.00008 0.00012 0.00777 D144 3.08342 0.00001 -0.00003 0.00023 0.00020 3.08362 D145 3.13230 0.00000 -0.00007 -0.00009 -0.00016 3.13214 D146 -0.01086 0.00000 -0.00003 -0.00005 -0.00009 -0.01095 D147 0.00090 0.00000 -0.00002 -0.00007 -0.00009 0.00080 D148 3.13720 0.00000 -0.00006 -0.00008 -0.00014 3.13706 D149 -3.07788 0.00000 0.00004 -0.00021 -0.00017 -3.07805 D150 0.05842 -0.00001 0.00000 -0.00021 -0.00021 0.05820 D151 -1.83051 0.00001 0.00167 0.00129 0.00296 -1.82755 D152 2.33276 -0.00001 0.00163 0.00111 0.00275 2.33550 D153 0.30271 0.00000 0.00161 0.00121 0.00282 0.30553 D154 1.23909 0.00001 0.00160 0.00145 0.00305 1.24214 D155 -0.88083 0.00000 0.00156 0.00127 0.00284 -0.87799 D156 -2.91087 0.00000 0.00154 0.00137 0.00291 -2.90796 D157 0.01137 0.00000 0.00002 0.00001 0.00003 0.01141 D158 -3.13787 0.00000 0.00005 -0.00005 0.00000 -3.13787 D159 -0.00919 0.00000 0.00000 0.00003 0.00003 -0.00916 D160 3.14085 0.00000 -0.00003 0.00010 0.00007 3.14091 D161 3.13770 0.00000 0.00003 0.00004 0.00007 3.13777 D162 0.00455 0.00000 0.00000 0.00011 0.00011 0.00466 D163 -3.12321 -0.00001 0.00053 -0.00019 0.00034 -3.12287 D164 -1.02641 -0.00001 0.00055 -0.00022 0.00033 -1.02608 D165 1.06627 0.00000 0.00056 -0.00013 0.00043 1.06670 D166 -1.00774 0.00001 0.00055 -0.00006 0.00048 -1.00726 D167 1.08906 0.00001 0.00057 -0.00009 0.00048 1.08953 D168 -3.10145 0.00001 0.00058 0.00000 0.00057 -3.10088 D169 1.01651 0.00000 0.00050 -0.00004 0.00045 1.01697 D170 3.11331 0.00000 0.00052 -0.00007 0.00045 3.11376 D171 -1.07720 0.00000 0.00053 0.00002 0.00054 -1.07665 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.017538 0.001800 NO RMS Displacement 0.003105 0.001200 NO Predicted change in Energy=-3.297696D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002856 -0.206429 0.376330 2 6 0 -3.513716 -1.192823 1.196896 3 6 0 -4.934398 -1.274498 1.114813 4 6 0 -5.519667 -0.373478 0.260827 5 16 0 -4.286349 0.593775 -0.515468 6 1 0 -5.519230 -1.967113 1.707793 7 6 0 -2.714130 -2.072655 2.126314 8 6 0 -2.527081 -3.507966 1.604274 9 1 0 -3.229318 -2.109766 3.092485 10 1 0 -1.737401 -1.622004 2.314764 11 1 0 -1.970102 -4.111165 2.326499 12 1 0 -3.490384 -3.994434 1.429460 13 1 0 -1.975349 -3.515543 0.661131 14 6 0 -1.636088 0.250076 0.170434 15 6 0 -1.187295 1.543731 0.058906 16 16 0 -0.304379 -0.859622 -0.065335 17 6 0 0.206654 1.677914 -0.204842 18 1 0 -1.847795 2.393543 0.180326 19 6 0 0.837101 0.453777 -0.300437 20 6 0 2.232964 0.112574 -0.548487 21 6 0 2.727010 -0.813399 -1.432876 22 16 0 3.546159 0.806103 0.377910 23 6 0 4.142914 -0.981432 -1.401727 24 1 0 2.082875 -1.360456 -2.110499 25 6 0 4.741225 -0.163954 -0.465594 26 6 0 6.146012 0.005742 -0.107401 27 6 0 6.706847 -0.013334 1.144017 28 16 0 7.370836 0.385823 -1.304069 29 6 0 8.112691 0.249167 1.170189 30 1 0 6.126034 -0.231725 2.032041 31 6 0 8.602464 0.473964 -0.086792 32 1 0 9.619391 0.680664 -0.381628 33 6 0 0.855001 3.024798 -0.416903 34 6 0 0.452384 3.675614 -1.751982 35 1 0 1.940743 2.928883 -0.379158 36 1 0 0.573709 3.687891 0.408919 37 1 0 0.926836 4.654562 -1.862362 38 1 0 0.759554 3.051653 -2.594875 39 1 0 -0.629642 3.816097 -1.818093 40 6 0 4.849317 -1.998293 -2.265522 41 6 0 4.577445 -3.446929 -1.823465 42 1 0 5.924630 -1.815960 -2.253353 43 1 0 4.524582 -1.869439 -3.304167 44 1 0 5.090760 -4.153732 -2.481211 45 1 0 4.931378 -3.613073 -0.802960 46 1 0 3.509560 -3.679123 -1.847924 47 6 0 8.919056 0.253945 2.447734 48 6 0 10.413341 0.532604 2.277197 49 1 0 8.785181 -0.713223 2.947256 50 1 0 8.486820 0.997756 3.128062 51 1 0 10.918785 0.518140 3.245599 52 1 0 10.889492 -0.220009 1.642652 53 1 0 10.587497 1.513494 1.826337 54 6 0 -6.933523 -0.244734 -0.072993 55 6 0 -7.751092 0.865012 -0.142583 56 16 0 -7.823235 -1.706601 -0.470012 57 6 0 -9.091178 0.519959 -0.506403 58 6 0 -9.284408 -0.813911 -0.706027 59 1 0 -9.881942 1.252917 -0.608736 60 1 0 -10.192855 -1.325932 -0.983941 61 6 0 -7.354703 2.280816 0.199755 62 6 0 -7.920066 2.746836 1.553158 63 1 0 -7.711614 2.949575 -0.591572 64 1 0 -6.268203 2.374261 0.214850 65 1 0 -7.628820 3.780715 1.758318 66 1 0 -9.011874 2.694990 1.568912 67 1 0 -7.545157 2.119745 2.365799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438668 0.0270297 0.0261446 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.5608575286 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81432986 A.U. after 8 cycles Convg = 0.4307D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010266 -0.000004315 -0.000003087 2 6 0.000011068 0.000000326 0.000000447 3 6 -0.000004338 -0.000003157 -0.000019168 4 6 0.000004624 -0.000009536 0.000031645 5 16 -0.000006059 0.000002720 -0.000016893 6 1 -0.000003561 0.000007607 0.000003662 7 6 0.000000122 0.000000066 0.000004521 8 6 0.000000757 -0.000002512 -0.000001065 9 1 0.000000568 -0.000001132 -0.000000320 10 1 0.000001357 0.000002423 0.000000862 11 1 0.000000604 -0.000000416 -0.000000397 12 1 0.000000559 0.000000512 -0.000000288 13 1 -0.000000119 0.000001071 0.000000394 14 6 0.000008913 0.000002536 0.000006883 15 6 0.000004406 0.000004862 -0.000007889 16 16 -0.000000266 0.000003692 -0.000001683 17 6 -0.000006169 -0.000000985 0.000002512 18 1 -0.000000518 -0.000000769 0.000000900 19 6 -0.000010193 0.000003631 -0.000005320 20 6 0.000014615 -0.000013562 0.000002464 21 6 -0.000006379 0.000006254 -0.000010114 22 16 -0.000002865 0.000002128 0.000001402 23 6 0.000009235 0.000000340 0.000007182 24 1 -0.000002083 0.000002290 -0.000000807 25 6 -0.000004143 -0.000004400 0.000004375 26 6 0.000003101 -0.000001300 -0.000004487 27 6 -0.000001893 -0.000000049 0.000003650 28 16 -0.000002689 0.000000451 0.000002207 29 6 -0.000001966 -0.000001812 -0.000001381 30 1 0.000000184 -0.000000762 0.000000552 31 6 0.000000395 -0.000001688 -0.000000635 32 1 0.000000153 -0.000000971 0.000000785 33 6 0.000005215 -0.000004087 0.000000493 34 6 0.000001072 0.000000671 0.000001826 35 1 -0.000000045 0.000000650 -0.000001636 36 1 -0.000002375 -0.000000107 0.000000332 37 1 0.000000041 0.000000330 -0.000001108 38 1 -0.000000399 -0.000000209 0.000000329 39 1 -0.000000716 0.000000835 -0.000000856 40 6 -0.000009323 -0.000002602 0.000006391 41 6 -0.000006159 -0.000002092 -0.000002523 42 1 0.000003672 0.000002627 -0.000007091 43 1 0.000005640 -0.000001480 0.000006924 44 1 -0.000000722 -0.000000608 0.000001041 45 1 -0.000001120 0.000000300 0.000003375 46 1 0.000001037 -0.000001417 -0.000000057 47 6 0.000002465 0.000001022 0.000005240 48 6 -0.000001334 -0.000003365 -0.000001184 49 1 0.000000874 0.000000357 -0.000000165 50 1 0.000000380 -0.000001212 0.000001807 51 1 0.000000684 -0.000001349 0.000000826 52 1 0.000000232 -0.000001625 0.000001746 53 1 -0.000001601 -0.000000998 0.000000926 54 6 -0.000008179 0.000028667 -0.000002315 55 6 0.000015517 -0.000008126 -0.000013703 56 16 0.000018083 -0.000012796 -0.000002990 57 6 -0.000005223 0.000011471 0.000001033 58 6 -0.000012142 -0.000005260 -0.000011488 59 1 0.000002343 0.000000862 0.000001923 60 1 -0.000001024 0.000004611 0.000005633 61 6 0.000002724 -0.000009254 0.000032551 62 6 -0.000002352 0.000019174 -0.000013675 63 1 0.000001696 0.000005057 -0.000007355 64 1 -0.000007943 -0.000008547 -0.000002687 65 1 0.000000851 -0.000002043 -0.000007443 66 1 0.000006645 -0.000005390 0.000002083 67 1 -0.000005672 0.000002389 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032551 RMS 0.000006528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023374 RMS 0.000003966 Search for a local minimum. Step number 25 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 23 24 25 Trust test= 3.03D+00 RLast= 8.86D-03 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00059 0.00071 0.00249 0.00252 0.00254 Eigenvalues --- 0.00303 0.00371 0.00450 0.00564 0.00621 Eigenvalues --- 0.00639 0.00770 0.01239 0.01274 0.01327 Eigenvalues --- 0.01410 0.01426 0.01442 0.01453 0.01501 Eigenvalues --- 0.01663 0.01670 0.01679 0.01712 0.01761 Eigenvalues --- 0.01792 0.01852 0.01924 0.02007 0.02027 Eigenvalues --- 0.02079 0.02082 0.02106 0.02141 0.02156 Eigenvalues --- 0.02184 0.02212 0.02220 0.02314 0.02723 Eigenvalues --- 0.02762 0.03655 0.03750 0.03859 0.03954 Eigenvalues --- 0.03998 0.04031 0.04141 0.04392 0.05334 Eigenvalues --- 0.05350 0.05369 0.05372 0.05418 0.05420 Eigenvalues --- 0.05424 0.05452 0.05473 0.05492 0.05492 Eigenvalues --- 0.05560 0.05583 0.05757 0.05825 0.09352 Eigenvalues --- 0.09389 0.09424 0.09528 0.09849 0.12848 Eigenvalues --- 0.12862 0.12914 0.12982 0.13164 0.13897 Eigenvalues --- 0.15253 0.15900 0.15959 0.15967 0.15990 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16006 Eigenvalues --- 0.16010 0.16016 0.16035 0.16077 0.16088 Eigenvalues --- 0.16165 0.20747 0.21496 0.21941 0.21976 Eigenvalues --- 0.21989 0.22068 0.22845 0.23471 0.23516 Eigenvalues --- 0.23610 0.23784 0.23841 0.24104 0.24467 Eigenvalues --- 0.24847 0.24934 0.24956 0.24970 0.24988 Eigenvalues --- 0.25001 0.25015 0.25092 0.25131 0.25171 Eigenvalues --- 0.25391 0.25707 0.26193 0.27024 0.28624 Eigenvalues --- 0.28646 0.28653 0.28943 0.29442 0.29490 Eigenvalues --- 0.29501 0.29617 0.29695 0.30023 0.30134 Eigenvalues --- 0.30906 0.31306 0.31339 0.31387 0.31405 Eigenvalues --- 0.31459 0.31847 0.31881 0.31893 0.31992 Eigenvalues --- 0.32683 0.33282 0.34044 0.34045 0.34137 Eigenvalues --- 0.34163 0.34164 0.34171 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34419 0.34430 0.34455 Eigenvalues --- 0.34459 0.34491 0.34494 0.34508 0.34531 Eigenvalues --- 0.34588 0.34747 0.34765 0.35010 0.35567 Eigenvalues --- 0.35596 0.35604 0.35616 0.35945 0.36145 Eigenvalues --- 0.36967 0.37025 0.37166 0.37360 0.39248 Eigenvalues --- 0.39862 0.40051 0.40331 0.40461 0.43573 Eigenvalues --- 0.46571 0.46680 0.46839 0.47472 0.49182 Eigenvalues --- 0.49385 0.49570 0.50629 0.51743 0.55035 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.71653477D-07. Quartic linear search produced a step of -0.07901. Iteration 1 RMS(Cart)= 0.00539010 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 0.00000 0.00000 -0.00006 -0.00006 2.60973 R2 3.31806 0.00000 0.00000 -0.00005 -0.00005 3.31801 R3 2.75073 -0.00001 0.00000 0.00008 0.00008 2.75081 R4 2.69360 -0.00001 0.00000 0.00003 0.00002 2.69363 R5 2.85171 0.00000 0.00000 0.00000 -0.00001 2.85170 R6 2.59359 -0.00001 0.00000 -0.00002 -0.00002 2.59357 R7 2.04699 0.00000 0.00000 0.00000 0.00000 2.04699 R8 3.30528 0.00002 0.00000 0.00001 0.00001 3.30530 R9 2.75602 0.00000 0.00000 0.00003 0.00002 2.75605 R10 2.90774 0.00000 0.00000 -0.00002 -0.00002 2.90772 R11 2.07033 0.00000 0.00000 0.00001 0.00001 2.07035 R12 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R13 2.06637 0.00000 0.00000 0.00000 0.00000 2.06636 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06489 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59615 0.00000 0.00000 -0.00005 -0.00006 2.59610 R17 3.30592 0.00000 0.00000 -0.00002 -0.00002 3.30591 R18 2.69288 0.00000 0.00000 0.00005 0.00005 2.69293 R19 2.04683 0.00000 0.00000 0.00000 0.00000 2.04684 R20 3.31821 0.00000 0.00000 -0.00005 -0.00005 3.31816 R21 2.60831 0.00000 0.00000 -0.00003 -0.00003 2.60828 R22 2.85306 0.00000 0.00000 -0.00002 -0.00002 2.85304 R23 2.75562 -0.00001 0.00001 0.00005 0.00005 2.75567 R24 2.59358 0.00001 0.00000 -0.00001 -0.00001 2.59357 R25 3.30765 0.00000 0.00000 -0.00002 -0.00002 3.30763 R26 2.69509 -0.00001 0.00000 -0.00002 -0.00002 2.69507 R27 2.04698 0.00000 0.00000 0.00001 0.00001 2.04699 R28 3.31683 0.00000 0.00000 -0.00006 -0.00007 3.31676 R29 2.60658 0.00000 0.00000 -0.00002 -0.00002 2.60656 R30 2.85289 0.00000 0.00000 -0.00002 -0.00002 2.85287 R31 2.75830 0.00000 0.00000 0.00008 0.00008 2.75839 R32 2.59171 0.00000 0.00000 -0.00004 -0.00004 2.59167 R33 3.31466 0.00000 0.00000 0.00000 0.00000 3.31466 R34 2.70303 0.00000 0.00000 0.00002 0.00002 2.70305 R35 2.04721 0.00000 0.00000 0.00000 0.00000 2.04722 R36 3.27661 0.00000 0.00000 0.00000 0.00000 3.27661 R37 2.58445 0.00000 0.00000 0.00000 0.00000 2.58445 R38 2.85490 0.00000 0.00000 0.00000 0.00001 2.85491 R39 2.03862 0.00000 0.00000 0.00000 0.00000 2.03862 R40 2.90803 0.00000 0.00000 0.00000 0.00000 2.90803 R41 2.06098 0.00000 0.00000 0.00001 0.00001 2.06099 R42 2.07078 0.00000 0.00000 0.00001 0.00001 2.07079 R43 2.06632 0.00000 0.00000 0.00000 0.00000 2.06631 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06567 0.00000 0.00000 -0.00001 0.00000 2.06567 R46 2.90789 0.00000 0.00000 0.00003 0.00003 2.90793 R47 2.06118 0.00000 0.00000 0.00001 0.00000 2.06119 R48 2.07082 0.00000 0.00000 -0.00006 -0.00006 2.07076 R49 2.06637 0.00000 0.00000 0.00001 0.00001 2.06638 R50 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R51 2.06568 0.00000 0.00000 0.00002 0.00002 2.06569 R52 2.89049 0.00000 0.00000 -0.00001 -0.00001 2.89048 R53 2.07256 0.00000 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3.11376 0.00000 -0.00004 -0.00059 -0.00062 3.11313 D171 -1.07665 0.00000 -0.00004 -0.00047 -0.00051 -1.07716 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.024873 0.001800 NO RMS Displacement 0.005392 0.001200 NO Predicted change in Energy=-2.169809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003038 -0.206889 0.376662 2 6 0 -3.513708 -1.194076 1.196339 3 6 0 -4.934348 -1.276261 1.113802 4 6 0 -5.519697 -0.374873 0.260273 5 16 0 -4.286530 0.593397 -0.515008 6 1 0 -5.519108 -1.969522 1.706099 7 6 0 -2.713882 -2.074035 2.125425 8 6 0 -2.526838 -3.509246 1.603142 9 1 0 -3.228844 -2.111337 3.091717 10 1 0 -1.737152 -1.623311 2.313693 11 1 0 -1.969605 -4.112483 2.325138 12 1 0 -3.490140 -3.995794 1.428531 13 1 0 -1.975359 -3.516647 0.659850 14 6 0 -1.636302 0.250260 0.171691 15 6 0 -1.187459 1.544197 0.064047 16 16 0 -0.304829 -0.858861 -0.068031 17 6 0 0.206468 1.679045 -0.199614 18 1 0 -1.847887 2.393659 0.188294 19 6 0 0.836717 0.455140 -0.299203 20 6 0 2.232568 0.114805 -0.548674 21 6 0 2.726702 -0.806728 -1.437631 22 16 0 3.545649 0.803706 0.381306 23 6 0 4.142621 -0.974705 -1.407316 24 1 0 2.082692 -1.350522 -2.118006 25 6 0 4.740822 -0.161885 -0.467084 26 6 0 6.145665 0.006006 -0.108082 27 6 0 6.706896 -0.021661 1.142975 28 16 0 7.369876 0.395229 -1.302433 29 6 0 8.112590 0.241553 1.170574 30 1 0 6.126435 -0.246609 2.029592 31 6 0 8.601813 0.475614 -0.084930 32 1 0 9.618504 0.685135 -0.378587 33 6 0 0.855052 3.026467 -0.407411 34 6 0 0.451243 3.682440 -1.739605 35 1 0 1.940802 2.929964 -0.371235 36 1 0 0.574950 3.686598 0.421189 37 1 0 0.925993 4.661596 -1.846797 38 1 0 0.757256 3.061529 -2.585167 39 1 0 -0.630789 3.823636 -1.804038 40 6 0 4.849119 -1.987430 -2.275858 41 6 0 4.586215 -3.437654 -1.833521 42 1 0 5.923637 -1.800165 -2.269497 43 1 0 4.517981 -1.859120 -3.312515 44 1 0 5.098692 -4.141686 -2.494889 45 1 0 4.946868 -3.603112 -0.815259 46 1 0 3.519177 -3.674297 -1.851886 47 6 0 8.919431 0.237885 2.447825 48 6 0 10.413030 0.521177 2.278961 49 1 0 8.787890 -0.733522 2.939705 50 1 0 8.485826 0.975296 3.134217 51 1 0 10.918790 0.500562 3.247086 52 1 0 10.890724 -0.225565 1.638662 53 1 0 10.584803 1.505817 1.835422 54 6 0 -6.933491 -0.246388 -0.073969 55 6 0 -7.751503 0.863095 -0.142643 56 16 0 -7.822537 -1.708223 -0.472565 57 6 0 -9.091323 0.517870 -0.507332 58 6 0 -9.283930 -0.815881 -0.708274 59 1 0 -9.882366 1.250576 -0.609214 60 1 0 -10.192052 -1.328033 -0.987020 61 6 0 -7.355481 2.278719 0.200941 62 6 0 -7.922505 2.744381 1.553715 63 1 0 -7.711103 2.947882 -0.590649 64 1 0 -6.268987 2.371881 0.217569 65 1 0 -7.630733 3.777916 1.759866 66 1 0 -9.014378 2.693485 1.567945 67 1 0 -7.549245 2.116560 2.366549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438816 0.0270275 0.0261451 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.5185051963 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81432996 A.U. after 11 cycles Convg = 0.4166D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011266 0.000001014 -0.000008148 2 6 0.000011399 -0.000005184 0.000004355 3 6 -0.000006224 0.000001022 -0.000013091 4 6 0.000012261 0.000003253 0.000019002 5 16 -0.000010287 -0.000007011 -0.000018066 6 1 -0.000004886 0.000005944 0.000003780 7 6 0.000001837 -0.000003980 0.000005789 8 6 0.000001996 -0.000000907 -0.000000842 9 1 -0.000000322 -0.000000850 -0.000001269 10 1 0.000000313 0.000002791 0.000002092 11 1 0.000000932 -0.000000253 0.000000413 12 1 -0.000000355 0.000001678 -0.000000290 13 1 -0.000000147 0.000000532 -0.000001353 14 6 0.000010970 0.000010026 0.000008840 15 6 0.000004113 0.000001687 -0.000009393 16 16 -0.000001688 -0.000000738 0.000005209 17 6 -0.000000174 -0.000003627 0.000008788 18 1 -0.000001376 0.000000205 0.000000683 19 6 -0.000010336 0.000004654 -0.000013261 20 6 0.000010038 -0.000011524 0.000006386 21 6 -0.000007600 0.000004692 0.000000556 22 16 0.000000175 0.000004256 -0.000009933 23 6 0.000008867 0.000001771 -0.000005186 24 1 -0.000000731 0.000001604 -0.000002100 25 6 -0.000007317 -0.000004566 0.000013994 26 6 0.000001683 0.000004504 0.000001966 27 6 -0.000000045 -0.000003973 0.000001942 28 16 0.000002183 -0.000004673 -0.000003490 29 6 -0.000004444 -0.000000323 -0.000007483 30 1 -0.000000390 -0.000001607 -0.000000168 31 6 -0.000000724 0.000001636 0.000008163 32 1 0.000000008 -0.000000698 0.000001072 33 6 0.000001513 -0.000002052 -0.000003029 34 6 -0.000000565 -0.000000625 0.000002209 35 1 0.000000364 0.000000425 0.000000182 36 1 -0.000001843 -0.000000338 -0.000000461 37 1 0.000000509 0.000000784 -0.000000614 38 1 -0.000000533 0.000000133 0.000000015 39 1 -0.000000124 0.000000331 -0.000000406 40 6 -0.000003994 -0.000001014 0.000006369 41 6 -0.000003646 -0.000003483 -0.000005464 42 1 0.000000508 0.000000003 -0.000003459 43 1 0.000002407 0.000000082 0.000003733 44 1 -0.000000612 -0.000000381 0.000000455 45 1 -0.000000488 0.000000512 0.000002828 46 1 0.000000248 -0.000000372 0.000000397 47 6 0.000003365 -0.000002471 0.000005174 48 6 -0.000001312 -0.000002005 0.000001503 49 1 0.000001348 0.000000436 -0.000000133 50 1 -0.000000117 -0.000001192 0.000000860 51 1 0.000000121 -0.000001718 0.000000109 52 1 0.000000365 -0.000001029 0.000001249 53 1 -0.000000830 -0.000001034 0.000000602 54 6 -0.000002515 0.000008812 0.000019078 55 6 0.000011515 0.000002642 -0.000027231 56 16 -0.000000294 -0.000003658 -0.000005213 57 6 -0.000015428 -0.000010726 -0.000005231 58 6 0.000002777 0.000003354 -0.000000635 59 1 0.000006088 0.000000304 -0.000002581 60 1 0.000000405 0.000000622 0.000002758 61 6 0.000010054 0.000020989 0.000024219 62 6 0.000001292 0.000001006 -0.000007218 63 1 -0.000000408 0.000000081 -0.000002546 64 1 -0.000010021 -0.000011725 -0.000008696 65 1 0.000000048 -0.000002190 -0.000007975 66 1 0.000006757 0.000005423 0.000007709 67 1 -0.000005412 -0.000001280 0.000002489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027231 RMS 0.000006098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017241 RMS 0.000003465 Search for a local minimum. Step number 26 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 23 24 25 26 Trust test= 4.72D-01 RLast= 2.27D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00053 0.00070 0.00249 0.00252 0.00254 Eigenvalues --- 0.00290 0.00368 0.00452 0.00542 0.00622 Eigenvalues --- 0.00639 0.00756 0.01246 0.01273 0.01385 Eigenvalues --- 0.01408 0.01428 0.01445 0.01465 0.01501 Eigenvalues --- 0.01662 0.01670 0.01679 0.01712 0.01760 Eigenvalues --- 0.01793 0.01863 0.01927 0.02017 0.02027 Eigenvalues --- 0.02070 0.02082 0.02101 0.02129 0.02155 Eigenvalues --- 0.02184 0.02205 0.02222 0.02294 0.02689 Eigenvalues --- 0.02853 0.03657 0.03751 0.03822 0.03954 Eigenvalues --- 0.03993 0.04028 0.04152 0.04386 0.05335 Eigenvalues --- 0.05350 0.05369 0.05372 0.05419 0.05420 Eigenvalues --- 0.05424 0.05452 0.05473 0.05491 0.05492 Eigenvalues --- 0.05557 0.05576 0.05764 0.05823 0.09283 Eigenvalues --- 0.09388 0.09393 0.09528 0.09847 0.12811 Eigenvalues --- 0.12863 0.12881 0.12961 0.13164 0.13843 Eigenvalues --- 0.15296 0.15887 0.15950 0.15964 0.15993 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16010 0.16016 0.16021 0.16086 0.16149 Eigenvalues --- 0.16158 0.20713 0.21681 0.21937 0.21961 Eigenvalues --- 0.21989 0.22055 0.22815 0.23471 0.23514 Eigenvalues --- 0.23611 0.23714 0.23803 0.24086 0.24393 Eigenvalues --- 0.24792 0.24933 0.24951 0.24964 0.24986 Eigenvalues --- 0.24994 0.25008 0.25084 0.25116 0.25187 Eigenvalues --- 0.25414 0.25696 0.26227 0.27099 0.28625 Eigenvalues --- 0.28650 0.28656 0.29027 0.29449 0.29491 Eigenvalues --- 0.29499 0.29628 0.29707 0.30024 0.30143 Eigenvalues --- 0.30899 0.31304 0.31338 0.31387 0.31414 Eigenvalues --- 0.31456 0.31811 0.31876 0.31898 0.31992 Eigenvalues --- 0.32702 0.33108 0.34044 0.34045 0.34127 Eigenvalues --- 0.34156 0.34163 0.34164 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34419 0.34430 0.34455 Eigenvalues --- 0.34458 0.34491 0.34494 0.34508 0.34531 Eigenvalues --- 0.34582 0.34748 0.34767 0.35008 0.35584 Eigenvalues --- 0.35596 0.35604 0.35616 0.36124 0.36145 Eigenvalues --- 0.36812 0.36994 0.37194 0.37458 0.39404 Eigenvalues --- 0.39867 0.40072 0.40324 0.40450 0.43240 Eigenvalues --- 0.46572 0.46657 0.46805 0.47481 0.49122 Eigenvalues --- 0.49362 0.49551 0.50629 0.51745 0.55573 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01486393D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00163183 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60973 0.00001 0.00000 0.00001 0.00001 2.60974 R2 3.31801 0.00000 0.00000 -0.00002 -0.00002 3.31799 R3 2.75081 -0.00001 0.00000 -0.00001 -0.00001 2.75081 R4 2.69363 -0.00001 0.00000 -0.00002 -0.00002 2.69360 R5 2.85170 0.00000 0.00000 0.00001 0.00001 2.85171 R6 2.59357 0.00000 0.00000 -0.00001 -0.00001 2.59357 R7 2.04699 0.00000 0.00000 0.00001 0.00001 2.04700 R8 3.30530 0.00002 0.00000 0.00006 0.00006 3.30536 R9 2.75605 0.00000 0.00000 -0.00002 -0.00002 2.75603 R10 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 R11 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R12 2.06370 0.00000 0.00000 0.00000 0.00000 2.06369 R13 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59610 0.00000 0.00000 0.00000 0.00000 2.59610 R17 3.30591 0.00000 0.00000 0.00001 0.00001 3.30591 R18 2.69293 0.00000 0.00000 0.00001 0.00001 2.69294 R19 2.04684 0.00000 0.00000 0.00000 0.00000 2.04683 R20 3.31816 0.00001 0.00000 0.00001 0.00001 3.31817 R21 2.60828 0.00000 0.00000 -0.00001 -0.00001 2.60828 R22 2.85304 0.00000 0.00000 0.00000 0.00000 2.85304 R23 2.75567 -0.00001 0.00000 -0.00001 -0.00001 2.75567 R24 2.59357 0.00001 0.00000 0.00001 0.00001 2.59358 R25 3.30763 0.00000 0.00000 -0.00001 -0.00001 3.30762 R26 2.69507 0.00000 0.00000 -0.00002 -0.00002 2.69505 R27 2.04699 0.00000 0.00000 0.00001 0.00001 2.04700 R28 3.31676 0.00000 0.00000 -0.00003 -0.00003 3.31674 R29 2.60656 0.00000 0.00000 -0.00001 -0.00001 2.60655 R30 2.85287 0.00000 0.00000 -0.00001 -0.00001 2.85286 R31 2.75839 0.00000 0.00000 0.00002 0.00002 2.75840 R32 2.59167 0.00000 0.00000 -0.00001 -0.00001 2.59167 R33 3.31466 0.00000 0.00000 0.00000 0.00000 3.31466 R34 2.70305 0.00000 0.00000 0.00001 0.00001 2.70305 R35 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R36 3.27661 0.00000 0.00000 0.00000 0.00000 3.27662 R37 2.58445 0.00000 0.00000 -0.00001 -0.00001 2.58444 R38 2.85491 0.00000 0.00000 0.00000 0.00000 2.85491 R39 2.03862 0.00000 0.00000 0.00000 0.00000 2.03862 R40 2.90803 0.00000 0.00000 0.00000 0.00000 2.90803 R41 2.06099 0.00000 0.00000 0.00000 0.00000 2.06100 R42 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R43 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R46 2.90793 0.00000 0.00000 0.00000 0.00000 2.90792 R47 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R48 2.07076 0.00000 0.00000 -0.00002 -0.00002 2.07074 R49 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R50 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R51 2.06569 0.00000 0.00000 0.00001 0.00001 2.06570 R52 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R53 2.07257 0.00000 0.00000 0.00000 0.00000 2.07258 R54 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 R55 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R56 2.06646 0.00000 0.00000 0.00000 0.00000 2.06647 R57 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R58 2.60811 0.00001 0.00000 0.00002 0.00002 2.60813 R59 3.31982 -0.00001 0.00000 0.00003 0.00003 3.31984 R60 2.70389 -0.00001 0.00000 0.00000 0.00000 2.70389 R61 2.85272 -0.00001 0.00000 -0.00001 -0.00001 2.85270 R62 3.26628 0.00000 0.00000 -0.00002 -0.00002 3.26626 R63 2.57472 0.00000 0.00000 -0.00001 -0.00001 2.57472 R64 2.04666 0.00001 0.00000 0.00000 0.00000 2.04666 R65 2.03940 0.00000 0.00000 0.00001 0.00001 2.03941 R66 2.90819 0.00000 0.00000 -0.00004 -0.00004 2.90815 R67 2.07083 0.00000 0.00000 0.00003 0.00003 2.07086 R68 2.06095 0.00001 0.00000 0.00002 0.00002 2.06097 R69 2.06648 0.00001 0.00000 0.00002 0.00002 2.06650 R70 2.06575 0.00001 0.00000 0.00002 0.00002 2.06577 R71 2.06507 0.00001 0.00000 0.00002 0.00002 2.06509 A1 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A2 2.28532 0.00001 0.00000 0.00001 0.00001 2.28533 A3 2.06200 -0.00001 0.00000 -0.00001 -0.00001 2.06199 A4 1.95561 0.00000 0.00000 0.00001 0.00001 1.95562 A5 2.19724 0.00001 0.00000 0.00000 0.00000 2.19724 A6 2.12972 -0.00001 0.00000 0.00000 0.00000 2.12972 A7 2.00779 0.00001 0.00000 0.00002 0.00002 2.00780 A8 2.14512 -0.00001 0.00000 -0.00003 -0.00003 2.14510 A9 2.12956 0.00000 0.00000 0.00001 0.00001 2.12957 A10 1.91616 -0.00001 0.00000 -0.00002 -0.00002 1.91614 A11 2.23169 0.00001 0.00000 0.00003 0.00003 2.23172 A12 2.13306 0.00000 0.00000 -0.00001 -0.00001 2.13305 A13 1.60876 0.00000 0.00000 0.00000 0.00000 1.60876 A14 1.98160 0.00000 0.00000 -0.00001 -0.00001 1.98160 A15 1.88993 0.00000 0.00000 0.00001 0.00001 1.88994 A16 1.91720 0.00000 0.00000 0.00000 0.00000 1.91719 A17 1.90155 0.00000 0.00000 0.00002 0.00002 1.90157 A18 1.91215 0.00000 0.00000 -0.00002 -0.00002 1.91213 A19 1.85709 0.00000 0.00000 0.00000 0.00000 1.85709 A20 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A21 1.94145 0.00000 0.00000 0.00001 0.00001 1.94146 A22 1.93980 0.00000 0.00000 -0.00001 -0.00001 1.93980 A23 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A24 1.88501 0.00000 0.00000 0.00000 0.00000 1.88501 A25 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A26 2.23138 -0.00001 0.00000 0.00000 0.00000 2.23138 A27 2.13506 0.00001 0.00000 0.00000 0.00000 2.13506 A28 1.91531 0.00000 0.00000 0.00001 0.00001 1.91532 A29 2.00778 0.00000 0.00000 -0.00001 -0.00001 2.00777 A30 2.12995 0.00000 0.00000 -0.00001 -0.00001 2.12995 A31 2.14532 0.00000 0.00000 0.00001 0.00001 2.14533 A32 1.60921 0.00000 0.00000 0.00000 0.00000 1.60921 A33 1.95637 0.00000 0.00000 0.00000 0.00000 1.95638 A34 2.12955 0.00000 0.00000 0.00001 0.00001 2.12956 A35 2.19603 0.00000 0.00000 -0.00001 -0.00001 2.19602 A36 1.93608 0.00000 0.00000 0.00000 0.00000 1.93608 A37 2.06029 -0.00001 0.00000 0.00003 0.00003 2.06032 A38 2.28681 0.00001 0.00000 -0.00003 -0.00003 2.28678 A39 2.22957 0.00000 0.00000 0.00003 0.00003 2.22961 A40 2.13571 0.00000 0.00000 -0.00002 -0.00002 2.13569 A41 1.91592 0.00000 0.00000 -0.00001 -0.00001 1.91592 A42 2.00729 0.00000 0.00000 -0.00001 -0.00001 2.00728 A43 2.12922 0.00000 0.00000 0.00004 0.00004 2.12926 A44 2.14657 0.00000 0.00000 -0.00003 -0.00003 2.14654 A45 1.60830 0.00000 0.00000 0.00001 0.00001 1.60830 A46 1.95590 0.00000 0.00000 0.00001 0.00001 1.95591 A47 2.13105 0.00000 0.00000 0.00000 0.00000 2.13105 A48 2.19508 0.00000 0.00000 -0.00002 -0.00002 2.19506 A49 1.93731 0.00000 0.00000 0.00000 0.00000 1.93731 A50 2.06373 0.00000 0.00000 0.00004 0.00004 2.06376 A51 2.28211 0.00000 0.00000 -0.00004 -0.00004 2.28207 A52 2.23431 0.00000 0.00000 0.00000 0.00000 2.23431 A53 2.12913 0.00000 0.00000 -0.00001 -0.00001 2.12912 A54 1.91771 0.00000 0.00000 0.00001 0.00001 1.91772 A55 1.99989 0.00000 0.00000 0.00000 0.00000 1.99989 A56 2.13115 0.00000 0.00000 -0.00001 -0.00001 2.13115 A57 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A58 1.59885 0.00000 0.00000 -0.00001 -0.00001 1.59884 A59 1.94477 0.00000 0.00000 0.00000 0.00000 1.94477 A60 2.14208 -0.00001 0.00000 0.00000 0.00000 2.14208 A61 2.19629 0.00001 0.00000 0.00000 0.00000 2.19629 A62 1.96331 0.00000 0.00000 0.00000 0.00000 1.96332 A63 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A64 2.23986 0.00000 0.00000 0.00000 0.00000 2.23986 A65 1.96802 -0.00001 0.00000 -0.00001 -0.00001 1.96801 A66 1.92211 0.00000 0.00000 -0.00002 -0.00002 1.92209 A67 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A68 1.90463 0.00000 0.00000 0.00000 0.00000 1.90463 A69 1.90788 0.00000 0.00000 0.00001 0.00001 1.90788 A70 1.85739 0.00000 0.00000 0.00000 0.00000 1.85739 A71 1.93120 0.00000 0.00000 0.00000 0.00000 1.93120 A72 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A73 1.94533 0.00000 0.00000 0.00001 0.00001 1.94534 A74 1.88743 0.00000 0.00000 0.00000 0.00000 1.88743 A75 1.88424 0.00000 0.00000 -0.00001 -0.00001 1.88423 A76 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A77 1.96804 0.00000 0.00000 -0.00004 -0.00004 1.96800 A78 1.92037 0.00000 0.00000 0.00006 0.00006 1.92043 A79 1.90107 0.00000 0.00000 -0.00007 -0.00007 1.90100 A80 1.90544 0.00000 0.00000 0.00004 0.00004 1.90548 A81 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A82 1.85783 0.00000 0.00000 0.00001 0.00001 1.85785 A83 1.93141 0.00000 0.00000 0.00002 0.00002 1.93143 A84 1.93279 0.00000 0.00000 0.00002 0.00002 1.93281 A85 1.94547 0.00000 0.00000 -0.00007 -0.00007 1.94540 A86 1.88747 0.00000 0.00000 0.00000 0.00000 1.88747 A87 1.88382 0.00000 0.00000 0.00003 0.00003 1.88385 A88 1.88075 0.00000 0.00000 0.00001 0.00001 1.88076 A89 2.01276 0.00000 0.00000 0.00000 0.00000 2.01276 A90 1.89364 0.00000 0.00000 0.00000 0.00000 1.89364 A91 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A92 1.90781 0.00000 0.00000 0.00000 0.00000 1.90780 A93 1.90775 0.00000 0.00000 0.00001 0.00001 1.90775 A94 1.84150 0.00000 0.00000 0.00000 0.00000 1.84150 A95 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A96 1.94414 0.00000 0.00000 0.00001 0.00001 1.94415 A97 1.94437 0.00000 0.00000 -0.00001 -0.00001 1.94436 A98 1.87944 0.00000 0.00000 -0.00001 -0.00001 1.87944 A99 1.87939 0.00000 0.00000 0.00001 0.00001 1.87940 A100 1.88470 0.00000 0.00000 0.00000 0.00000 1.88469 A101 2.28734 0.00000 0.00000 0.00002 0.00002 2.28736 A102 2.05926 0.00000 0.00000 -0.00003 -0.00003 2.05923 A103 1.93659 0.00000 0.00000 0.00001 0.00001 1.93660 A104 1.95381 0.00000 0.00000 -0.00002 -0.00002 1.95380 A105 2.19819 0.00002 0.00000 0.00000 0.00000 2.19819 A106 2.12930 -0.00002 0.00000 0.00001 0.00001 2.12931 A107 1.60003 0.00000 0.00000 -0.00001 -0.00001 1.60001 A108 1.98903 0.00000 0.00000 0.00001 0.00001 1.98904 A109 2.14680 0.00000 0.00000 0.00003 0.00003 2.14683 A110 2.14734 0.00000 0.00000 -0.00004 -0.00004 2.14731 A111 1.94523 0.00000 0.00000 0.00001 0.00001 1.94525 A112 2.09634 0.00000 0.00000 -0.00004 -0.00004 2.09630 A113 2.24158 0.00000 0.00000 0.00003 0.00003 2.24161 A114 1.96834 0.00000 0.00000 0.00012 0.00012 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0.00000 0.00004 0.00004 -0.00652 D102 -0.01666 0.00000 0.00000 -0.00022 -0.00022 -0.01688 D103 3.11689 0.00000 0.00000 -0.00007 -0.00007 3.11681 D104 0.00971 0.00000 0.00000 0.00017 0.00017 0.00988 D105 -3.12293 0.00000 0.00000 0.00001 0.00001 -3.12292 D106 3.14116 0.00000 0.00000 0.00008 0.00008 3.14125 D107 0.00852 0.00000 0.00000 -0.00007 -0.00007 0.00845 D108 3.12699 0.00000 0.00000 0.00050 0.00050 3.12749 D109 0.98094 0.00000 0.00000 0.00051 0.00051 0.98144 D110 -1.01099 0.00000 0.00000 0.00050 0.00050 -1.01049 D111 -0.00339 0.00000 0.00000 0.00060 0.00060 -0.00279 D112 -2.14944 0.00000 0.00000 0.00060 0.00060 -2.14884 D113 2.14182 0.00000 0.00000 0.00060 0.00060 2.14242 D114 3.12481 0.00000 0.00000 0.00002 0.00002 3.12483 D115 -1.06567 0.00000 0.00000 0.00002 0.00002 -1.06565 D116 1.02789 0.00000 0.00000 0.00002 0.00002 1.02791 D117 -1.01655 0.00000 0.00000 -0.00001 -0.00001 -1.01656 D118 1.07615 0.00000 0.00000 -0.00001 -0.00001 1.07614 D119 -3.11347 0.00000 0.00000 -0.00001 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-0.00201 -0.00201 -0.88119 D156 -2.90901 -0.00001 0.00000 -0.00197 -0.00197 -2.91098 D157 0.01133 0.00000 0.00000 0.00006 0.00006 0.01139 D158 -3.13796 0.00000 0.00000 0.00013 0.00013 -3.13783 D159 -0.00920 0.00000 0.00000 -0.00002 -0.00002 -0.00921 D160 3.14090 0.00000 0.00000 -0.00009 -0.00009 3.14080 D161 3.13784 0.00000 0.00000 0.00006 0.00006 3.13790 D162 0.00475 0.00000 0.00000 -0.00002 -0.00002 0.00473 D163 -3.12357 0.00001 0.00000 0.00007 0.00007 -3.12350 D164 -1.02682 0.00001 0.00000 0.00006 0.00006 -1.02676 D165 1.06607 0.00001 0.00000 0.00010 0.00010 1.06617 D166 -1.00779 0.00000 0.00000 0.00014 0.00014 -1.00765 D167 1.08896 0.00000 0.00000 0.00013 0.00013 1.08909 D168 -3.10134 0.00000 0.00000 0.00017 0.00017 -3.10117 D169 1.01639 0.00000 0.00000 0.00003 0.00003 1.01641 D170 3.11313 0.00000 0.00000 0.00002 0.00002 3.11316 D171 -1.07716 0.00000 0.00000 0.00006 0.00006 -1.07710 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008785 0.001800 NO RMS Displacement 0.001632 0.001200 NO Predicted change in Energy=-5.074315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003023 -0.207171 0.376828 2 6 0 -3.513652 -1.194883 1.195905 3 6 0 -4.934256 -1.277237 1.113150 4 6 0 -5.519677 -0.375347 0.260207 5 16 0 -4.286549 0.593675 -0.514271 6 1 0 -5.518945 -1.971064 1.704859 7 6 0 -2.713790 -2.075356 2.124481 8 6 0 -2.526743 -3.510263 1.601379 9 1 0 -3.228711 -2.113196 3.090774 10 1 0 -1.737054 -1.624736 2.312955 11 1 0 -1.969513 -4.113910 2.323036 12 1 0 -3.490036 -3.996724 1.426477 13 1 0 -1.975252 -3.517118 0.658088 14 6 0 -1.636315 0.250179 0.172136 15 6 0 -1.187512 1.544215 0.065538 16 16 0 -0.304811 -0.858716 -0.068478 17 6 0 0.206394 1.679308 -0.198128 18 1 0 -1.847955 2.393553 0.190545 19 6 0 0.836653 0.455504 -0.298830 20 6 0 2.232496 0.115449 -0.548713 21 6 0 2.726654 -0.805107 -1.438681 22 16 0 3.545583 0.803482 0.381893 23 6 0 4.142578 -0.973000 -1.408615 24 1 0 2.082680 -1.348227 -2.119633 25 6 0 4.740759 -0.161221 -0.467476 26 6 0 6.145619 0.006256 -0.108310 27 6 0 6.706955 -0.023395 1.142649 28 16 0 7.369657 0.397677 -1.302118 29 6 0 8.112642 0.239838 1.170548 30 1 0 6.126578 -0.249820 2.028946 31 6 0 8.601743 0.475913 -0.084624 32 1 0 9.618401 0.685934 -0.378037 33 6 0 0.854944 3.026910 -0.404861 34 6 0 0.450453 3.684294 -1.736151 35 1 0 1.940708 2.930283 -0.369383 36 1 0 0.575351 3.686201 0.424582 37 1 0 0.925215 4.663526 -1.842586 38 1 0 0.755961 3.064240 -2.582525 39 1 0 -0.631601 3.825641 -1.799855 40 6 0 4.849109 -1.984817 -2.278183 41 6 0 4.589466 -3.435316 -1.834827 42 1 0 5.923325 -1.795750 -2.274040 43 1 0 4.515663 -1.857397 -3.314200 44 1 0 5.101682 -4.138757 -2.497028 45 1 0 4.952484 -3.599878 -0.817261 46 1 0 3.522754 -3.673610 -1.850906 47 6 0 8.919611 0.234074 2.447709 48 6 0 10.413060 0.518393 2.279240 49 1 0 8.788579 -0.738349 2.937717 50 1 0 8.485727 0.969946 3.135574 51 1 0 10.918907 0.496289 3.247287 52 1 0 10.891075 -0.226968 1.637572 53 1 0 10.584312 1.503907 1.837444 54 6 0 -6.933436 -0.246865 -0.074139 55 6 0 -7.751547 0.862574 -0.142577 56 16 0 -7.822328 -1.708692 -0.473167 57 6 0 -9.091338 0.517287 -0.507311 58 6 0 -9.283808 -0.816432 -0.708578 59 1 0 -9.882503 1.249899 -0.608930 60 1 0 -10.191893 -1.328645 -0.987348 61 6 0 -7.355656 2.278145 0.201341 62 6 0 -7.924876 2.744529 1.552922 63 1 0 -7.709568 2.947230 -0.591100 64 1 0 -6.269151 2.370944 0.219921 65 1 0 -7.633084 3.778052 1.759142 66 1 0 -9.016799 2.694047 1.565342 67 1 0 -7.553217 2.116906 2.366656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438912 0.0270265 0.0261439 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4897755429 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81433000 A.U. after 7 cycles Convg = 0.8100D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007486 -0.000014203 -0.000003737 2 6 0.000001464 0.000013419 0.000001610 3 6 -0.000000934 -0.000005408 -0.000002151 4 6 0.000007428 0.000008466 -0.000002441 5 16 -0.000004524 0.000003440 -0.000007288 6 1 -0.000003268 0.000001934 0.000000934 7 6 0.000003432 -0.000000586 0.000002816 8 6 0.000000478 0.000000376 0.000000750 9 1 0.000000346 -0.000000131 -0.000001585 10 1 -0.000000337 0.000000612 0.000000619 11 1 0.000000607 0.000000288 0.000000633 12 1 -0.000000213 0.000001107 -0.000000333 13 1 0.000000285 -0.000000030 -0.000000732 14 6 0.000002729 -0.000004432 0.000010025 15 6 0.000001317 0.000004807 -0.000007802 16 16 0.000004146 0.000009626 0.000000049 17 6 0.000005388 0.000000159 0.000005145 18 1 -0.000000501 0.000001044 -0.000000507 19 6 -0.000010180 -0.000005707 -0.000007924 20 6 0.000005965 -0.000008253 0.000001815 21 6 -0.000004531 0.000002474 0.000003166 22 16 -0.000002076 0.000002414 0.000000870 23 6 0.000003645 0.000001055 -0.000001488 24 1 -0.000000246 0.000000164 -0.000000720 25 6 -0.000003234 -0.000005480 0.000000885 26 6 0.000006785 -0.000003510 -0.000005686 27 6 -0.000000408 0.000000360 0.000004713 28 16 -0.000005732 0.000006035 0.000008766 29 6 -0.000006048 0.000004099 -0.000000189 30 1 -0.000000715 -0.000000901 0.000000415 31 6 0.000003936 -0.000007353 -0.000004058 32 1 0.000000384 -0.000002464 -0.000000925 33 6 0.000000727 0.000001583 -0.000003080 34 6 -0.000000919 -0.000001433 0.000000199 35 1 0.000001291 -0.000000009 -0.000000219 36 1 -0.000001068 -0.000000219 0.000000229 37 1 0.000000264 0.000000554 -0.000000622 38 1 -0.000000567 0.000000014 -0.000000032 39 1 -0.000000300 0.000000197 -0.000000284 40 6 -0.000002203 -0.000000538 0.000004236 41 6 -0.000001588 -0.000002030 -0.000002657 42 1 0.000000447 -0.000000415 -0.000000944 43 1 0.000000529 0.000000214 0.000001877 44 1 -0.000000623 -0.000000299 0.000000508 45 1 -0.000000170 -0.000000007 0.000001070 46 1 -0.000000219 -0.000000267 0.000000596 47 6 0.000000949 -0.000001369 0.000004452 48 6 -0.000000668 -0.000001599 0.000001789 49 1 0.000000589 -0.000001000 0.000000576 50 1 0.000000228 -0.000000662 0.000000084 51 1 0.000000039 -0.000001533 0.000000423 52 1 0.000000112 -0.000001070 0.000001245 53 1 -0.000000301 -0.000001144 0.000000642 54 6 -0.000000413 0.000007761 0.000018379 55 6 -0.000000386 -0.000009268 -0.000006929 56 16 -0.000006633 -0.000010181 -0.000007200 57 6 -0.000006590 -0.000007461 -0.000006459 58 6 0.000007564 0.000006217 0.000002091 59 1 0.000003834 0.000002127 -0.000004178 60 1 0.000001208 0.000000123 -0.000002648 61 6 0.000008145 0.000024786 0.000001725 62 6 0.000003419 -0.000008540 0.000002159 63 1 -0.000000920 -0.000000539 -0.000000158 64 1 -0.000003556 -0.000004041 -0.000004081 65 1 0.000000094 0.000000774 -0.000002506 66 1 0.000000545 0.000007105 0.000004592 67 1 -0.000000761 -0.000001254 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024786 RMS 0.000004446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019802 RMS 0.000002934 Search for a local minimum. Step number 27 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 23 24 25 26 27 Trust test= 8.37D-01 RLast= 9.06D-03 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00050 0.00069 0.00249 0.00251 0.00254 Eigenvalues --- 0.00288 0.00362 0.00449 0.00479 0.00617 Eigenvalues --- 0.00638 0.00704 0.01236 0.01277 0.01399 Eigenvalues --- 0.01423 0.01432 0.01443 0.01463 0.01507 Eigenvalues --- 0.01669 0.01674 0.01683 0.01724 0.01760 Eigenvalues --- 0.01791 0.01869 0.02006 0.02020 0.02047 Eigenvalues --- 0.02075 0.02085 0.02101 0.02125 0.02181 Eigenvalues --- 0.02198 0.02221 0.02259 0.02430 0.02717 Eigenvalues --- 0.03171 0.03674 0.03754 0.03809 0.03966 Eigenvalues --- 0.04003 0.04029 0.04169 0.04393 0.05335 Eigenvalues --- 0.05350 0.05368 0.05373 0.05418 0.05419 Eigenvalues --- 0.05424 0.05453 0.05473 0.05492 0.05492 Eigenvalues --- 0.05561 0.05588 0.05762 0.05835 0.09209 Eigenvalues --- 0.09384 0.09393 0.09529 0.09846 0.12741 Eigenvalues --- 0.12861 0.12865 0.12949 0.13165 0.13852 Eigenvalues --- 0.15359 0.15877 0.15944 0.15963 0.15993 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16008 0.16013 0.16019 0.16089 0.16140 Eigenvalues --- 0.16197 0.20753 0.21846 0.21945 0.21987 Eigenvalues --- 0.22029 0.22187 0.22802 0.23337 0.23480 Eigenvalues --- 0.23526 0.23613 0.23803 0.24097 0.24233 Eigenvalues --- 0.24716 0.24930 0.24950 0.24960 0.24984 Eigenvalues --- 0.24990 0.25000 0.25080 0.25112 0.25205 Eigenvalues --- 0.25433 0.25802 0.26210 0.27133 0.28627 Eigenvalues --- 0.28644 0.28656 0.29089 0.29433 0.29491 Eigenvalues --- 0.29500 0.29632 0.29737 0.30022 0.30136 Eigenvalues --- 0.30988 0.31303 0.31338 0.31388 0.31422 Eigenvalues --- 0.31458 0.31850 0.31877 0.31921 0.32046 Eigenvalues --- 0.32600 0.32985 0.34044 0.34045 0.34116 Eigenvalues --- 0.34156 0.34163 0.34165 0.34407 0.34408 Eigenvalues --- 0.34412 0.34413 0.34419 0.34431 0.34455 Eigenvalues --- 0.34458 0.34492 0.34494 0.34508 0.34531 Eigenvalues --- 0.34581 0.34747 0.34770 0.35008 0.35563 Eigenvalues --- 0.35596 0.35604 0.35615 0.36126 0.36146 Eigenvalues --- 0.36887 0.37011 0.37240 0.37584 0.39625 Eigenvalues --- 0.39911 0.40102 0.40306 0.40456 0.43037 Eigenvalues --- 0.46573 0.46649 0.46805 0.47484 0.49036 Eigenvalues --- 0.49371 0.49541 0.50628 0.51740 0.56153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.22824978D-07. Quartic linear search produced a step of 1.14759. Iteration 1 RMS(Cart)= 0.00474651 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60974 0.00000 0.00001 -0.00002 -0.00001 2.60973 R2 3.31799 0.00000 -0.00002 -0.00001 -0.00004 3.31796 R3 2.75081 -0.00001 -0.00001 0.00002 0.00002 2.75083 R4 2.69360 0.00000 -0.00003 0.00000 -0.00003 2.69358 R5 2.85171 0.00000 0.00001 0.00000 0.00001 2.85172 R6 2.59357 0.00000 -0.00001 0.00002 0.00001 2.59358 R7 2.04700 0.00000 0.00001 0.00000 0.00000 2.04700 R8 3.30536 0.00001 0.00007 0.00002 0.00009 3.30545 R9 2.75603 0.00000 -0.00002 -0.00002 -0.00004 2.75599 R10 2.90771 0.00000 -0.00001 0.00000 -0.00001 2.90770 R11 2.07035 0.00000 0.00000 0.00000 0.00001 2.07035 R12 2.06369 0.00000 -0.00001 0.00000 0.00000 2.06369 R13 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59610 0.00000 0.00000 -0.00001 -0.00002 2.59608 R17 3.30591 0.00000 0.00001 -0.00001 0.00000 3.30591 R18 2.69294 0.00000 0.00001 0.00002 0.00002 2.69296 R19 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R20 3.31817 0.00001 0.00001 0.00000 0.00000 3.31817 R21 2.60828 0.00000 -0.00001 -0.00002 -0.00003 2.60825 R22 2.85304 0.00000 0.00000 0.00000 0.00000 2.85304 R23 2.75567 0.00000 -0.00001 0.00002 0.00001 2.75568 R24 2.59358 0.00000 0.00002 0.00001 0.00002 2.59360 R25 3.30762 0.00000 -0.00001 -0.00001 -0.00002 3.30761 R26 2.69505 0.00000 -0.00002 -0.00002 -0.00004 2.69501 R27 2.04700 0.00000 0.00001 0.00001 0.00002 2.04702 R28 3.31674 0.00000 -0.00003 -0.00004 -0.00007 3.31667 R29 2.60655 0.00000 -0.00001 -0.00001 -0.00002 2.60653 R30 2.85286 0.00000 -0.00001 -0.00001 -0.00002 2.85285 R31 2.75840 0.00000 0.00002 0.00004 0.00006 2.75846 R32 2.59167 0.00000 -0.00001 -0.00002 -0.00003 2.59164 R33 3.31466 0.00000 0.00000 0.00000 0.00000 3.31465 R34 2.70305 0.00000 0.00001 0.00002 0.00002 2.70308 R35 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R36 3.27662 0.00000 0.00000 0.00000 0.00000 3.27662 R37 2.58444 0.00000 -0.00001 0.00000 -0.00001 2.58443 R38 2.85491 0.00000 0.00000 0.00000 0.00000 2.85491 R39 2.03862 0.00000 0.00000 0.00000 0.00000 2.03862 R40 2.90803 0.00000 0.00000 0.00000 0.00000 2.90803 R41 2.06100 0.00000 0.00000 0.00000 0.00001 2.06100 R42 2.07079 0.00000 0.00000 0.00000 0.00001 2.07080 R43 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06567 0.00000 0.00000 0.00000 0.00000 2.06566 R46 2.90792 0.00000 0.00000 0.00001 0.00000 2.90793 R47 2.06119 0.00000 0.00000 0.00001 0.00001 2.06120 R48 2.07074 0.00000 -0.00002 -0.00003 -0.00005 2.07069 R49 2.06638 0.00000 0.00000 0.00001 0.00001 2.06639 R50 2.06517 0.00000 0.00000 0.00000 0.00000 2.06518 R51 2.06570 0.00000 0.00001 0.00001 0.00002 2.06572 R52 2.89048 0.00000 0.00000 -0.00001 0.00000 2.89048 R53 2.07258 0.00000 0.00000 0.00001 0.00001 2.07259 R54 2.07261 0.00000 0.00000 0.00000 -0.00001 2.07260 R55 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R56 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R57 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R58 2.60813 0.00001 0.00002 0.00002 0.00005 2.60817 R59 3.31984 -0.00001 0.00003 -0.00002 0.00001 3.31985 R60 2.70389 -0.00001 0.00000 0.00002 0.00001 2.70390 R61 2.85270 -0.00001 -0.00002 -0.00004 -0.00005 2.85265 R62 3.26626 0.00001 -0.00002 0.00000 -0.00002 3.26624 R63 2.57472 0.00000 -0.00001 -0.00001 -0.00002 2.57470 R64 2.04666 0.00000 0.00000 -0.00001 0.00000 2.04666 R65 2.03941 0.00000 0.00001 0.00000 0.00001 2.03942 R66 2.90815 0.00001 -0.00004 0.00000 -0.00005 2.90810 R67 2.07086 0.00000 0.00003 0.00002 0.00005 2.07091 R68 2.06097 0.00000 0.00002 -0.00001 0.00002 2.06099 R69 2.06650 0.00000 0.00002 -0.00002 0.00000 2.06650 R70 2.06577 0.00000 0.00002 -0.00002 0.00000 2.06577 R71 2.06509 0.00000 0.00002 0.00000 0.00002 2.06511 A1 1.93577 0.00000 0.00000 0.00001 0.00001 1.93579 A2 2.28533 0.00001 0.00001 -0.00003 -0.00002 2.28531 A3 2.06199 -0.00001 -0.00002 0.00002 0.00001 2.06199 A4 1.95562 0.00000 0.00001 -0.00001 0.00000 1.95562 A5 2.19724 0.00001 0.00000 -0.00003 -0.00003 2.19720 A6 2.12972 -0.00001 0.00000 0.00003 0.00003 2.12975 A7 2.00780 0.00000 0.00002 0.00000 0.00002 2.00783 A8 2.14510 -0.00001 -0.00003 -0.00002 -0.00005 2.14505 A9 2.12957 0.00000 0.00001 0.00002 0.00003 2.12960 A10 1.91614 0.00000 -0.00003 -0.00002 -0.00004 1.91609 A11 2.23172 0.00000 0.00003 -0.00003 0.00000 2.23173 A12 2.13305 0.00001 -0.00001 0.00004 0.00003 2.13308 A13 1.60876 0.00000 0.00000 0.00000 0.00000 1.60876 A14 1.98160 0.00000 -0.00001 0.00002 0.00001 1.98161 A15 1.88994 0.00000 0.00001 0.00000 0.00001 1.88994 A16 1.91719 0.00000 0.00000 -0.00002 -0.00002 1.91717 A17 1.90157 0.00000 0.00002 0.00001 0.00002 1.90159 A18 1.91213 0.00000 -0.00002 0.00000 -0.00002 1.91211 A19 1.85709 0.00000 0.00000 0.00000 0.00000 1.85709 A20 1.93092 0.00000 0.00000 0.00001 0.00000 1.93092 A21 1.94146 0.00000 0.00002 0.00001 0.00003 1.94149 A22 1.93980 0.00000 -0.00001 -0.00002 -0.00002 1.93977 A23 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A24 1.88501 0.00000 0.00000 0.00000 0.00000 1.88501 A25 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A26 2.23138 0.00000 0.00000 0.00003 0.00002 2.23141 A27 2.13506 0.00000 0.00000 -0.00006 -0.00006 2.13500 A28 1.91532 0.00000 0.00001 0.00002 0.00002 1.91534 A29 2.00777 0.00000 -0.00001 -0.00001 -0.00002 2.00775 A30 2.12995 0.00000 -0.00001 -0.00001 -0.00002 2.12993 A31 2.14533 0.00000 0.00001 0.00002 0.00004 2.14537 A32 1.60921 0.00000 0.00000 -0.00001 -0.00002 1.60919 A33 1.95638 0.00000 0.00001 0.00000 0.00000 1.95638 A34 2.12956 0.00000 0.00001 0.00005 0.00005 2.12961 A35 2.19602 0.00000 -0.00001 -0.00003 -0.00004 2.19598 A36 1.93608 0.00000 0.00000 0.00001 0.00001 1.93609 A37 2.06032 -0.00001 0.00003 0.00005 0.00008 2.06039 A38 2.28678 0.00001 -0.00003 -0.00006 -0.00009 2.28669 A39 2.22961 0.00000 0.00004 0.00004 0.00007 2.22968 A40 2.13569 0.00001 -0.00003 -0.00003 -0.00005 2.13564 A41 1.91592 0.00000 -0.00001 0.00000 -0.00001 1.91591 A42 2.00728 0.00000 -0.00001 -0.00001 -0.00002 2.00726 A43 2.12926 0.00000 0.00004 0.00004 0.00008 2.12934 A44 2.14654 0.00000 -0.00003 -0.00003 -0.00006 2.14648 A45 1.60830 0.00000 0.00001 0.00001 0.00001 1.60831 A46 1.95591 0.00000 0.00001 0.00001 0.00002 1.95593 A47 2.13105 0.00000 0.00001 0.00000 0.00001 2.13106 A48 2.19506 0.00000 -0.00003 -0.00002 -0.00005 2.19501 A49 1.93731 0.00000 0.00000 0.00000 0.00000 1.93731 A50 2.06376 0.00000 0.00004 0.00008 0.00012 2.06388 A51 2.28207 0.00000 -0.00004 -0.00007 -0.00012 2.28196 A52 2.23431 0.00000 0.00000 0.00002 0.00002 2.23433 A53 2.12912 0.00000 -0.00001 -0.00002 -0.00003 2.12909 A54 1.91772 0.00000 0.00001 0.00002 0.00002 1.91774 A55 1.99989 0.00000 0.00000 -0.00001 -0.00001 1.99987 A56 2.13115 0.00000 -0.00001 -0.00001 -0.00002 2.13113 A57 2.15194 0.00000 0.00001 0.00002 0.00003 2.15198 A58 1.59884 0.00000 -0.00001 0.00000 -0.00001 1.59883 A59 1.94477 0.00000 0.00000 0.00000 0.00000 1.94477 A60 2.14208 0.00000 0.00000 0.00002 0.00002 2.14210 A61 2.19629 0.00000 0.00000 -0.00002 -0.00002 2.19627 A62 1.96332 0.00000 0.00000 0.00000 0.00001 1.96332 A63 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A64 2.23986 0.00000 0.00000 -0.00001 -0.00001 2.23985 A65 1.96801 0.00000 -0.00001 0.00005 0.00004 1.96806 A66 1.92209 0.00000 -0.00002 -0.00004 -0.00006 1.92203 A67 1.90051 0.00000 0.00002 0.00000 0.00002 1.90053 A68 1.90463 0.00000 0.00000 0.00000 0.00000 1.90463 A69 1.90788 0.00000 0.00001 -0.00001 0.00000 1.90788 A70 1.85739 0.00000 0.00000 0.00000 0.00000 1.85739 A71 1.93120 0.00000 0.00000 0.00000 0.00000 1.93119 A72 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A73 1.94534 0.00000 0.00001 0.00002 0.00003 1.94537 A74 1.88743 0.00000 0.00000 0.00000 -0.00001 1.88742 A75 1.88423 0.00000 -0.00001 -0.00001 -0.00002 1.88421 A76 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A77 1.96800 0.00000 -0.00004 -0.00009 -0.00014 1.96786 A78 1.92043 0.00000 0.00007 0.00010 0.00017 1.92060 A79 1.90100 0.00000 -0.00008 -0.00009 -0.00017 1.90082 A80 1.90548 0.00000 0.00004 0.00005 0.00009 1.90557 A81 1.90780 0.00000 0.00000 0.00002 0.00002 1.90782 A82 1.85785 0.00000 0.00002 0.00002 0.00004 1.85789 A83 1.93143 0.00000 0.00002 0.00004 0.00006 1.93149 A84 1.93281 0.00000 0.00003 0.00000 0.00003 1.93284 A85 1.94540 0.00000 -0.00008 -0.00010 -0.00019 1.94521 A86 1.88747 0.00000 0.00000 0.00000 0.00000 1.88746 A87 1.88385 0.00000 0.00003 0.00005 0.00009 1.88394 A88 1.88076 0.00000 0.00001 0.00001 0.00002 1.88078 A89 2.01276 0.00000 -0.00001 -0.00001 -0.00002 2.01274 A90 1.89364 0.00000 0.00000 0.00003 0.00003 1.89367 A91 1.89265 0.00000 0.00000 -0.00001 -0.00001 1.89264 A92 1.90780 0.00000 0.00000 -0.00001 -0.00001 1.90779 A93 1.90775 0.00000 0.00001 0.00001 0.00001 1.90777 A94 1.84150 0.00000 0.00000 0.00000 0.00000 1.84150 A95 1.92915 0.00000 0.00000 0.00000 0.00000 1.92916 A96 1.94415 0.00000 0.00001 0.00002 0.00003 1.94417 A97 1.94436 0.00000 -0.00001 -0.00002 -0.00003 1.94432 A98 1.87944 0.00000 -0.00001 -0.00002 -0.00003 1.87941 A99 1.87940 0.00000 0.00001 0.00002 0.00003 1.87943 A100 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A101 2.28736 0.00000 0.00002 0.00004 0.00007 2.28742 A102 2.05923 0.00000 -0.00003 -0.00002 -0.00005 2.05918 A103 1.93660 0.00000 0.00001 -0.00002 -0.00002 1.93658 A104 1.95380 0.00000 -0.00002 0.00001 -0.00001 1.95378 A105 2.19819 0.00002 0.00000 0.00006 0.00006 2.19824 A106 2.12931 -0.00002 0.00002 -0.00003 -0.00001 2.12930 A107 1.60001 0.00000 -0.00001 0.00003 0.00002 1.60003 A108 1.98904 0.00000 0.00001 0.00001 0.00002 1.98905 A109 2.14683 0.00000 0.00003 0.00004 0.00007 2.14689 A110 2.14731 0.00000 -0.00004 -0.00004 -0.00008 2.14722 A111 1.94525 0.00000 0.00002 -0.00002 0.00000 1.94525 A112 2.09630 0.00000 -0.00005 0.00003 -0.00001 2.09629 A113 2.24161 0.00000 0.00003 -0.00001 0.00001 2.24162 A114 1.96846 -0.00002 0.00014 0.00003 0.00017 1.96864 A115 1.89980 0.00000 0.00001 0.00006 0.00007 1.89986 A116 1.92296 0.00001 0.00001 -0.00005 -0.00004 1.92293 A117 1.90774 0.00000 -0.00004 0.00000 -0.00003 1.90771 A118 1.90470 0.00000 -0.00009 -0.00002 -0.00011 1.90459 A119 1.85678 0.00000 -0.00005 -0.00002 -0.00007 1.85671 A120 1.93195 0.00000 -0.00004 -0.00004 -0.00008 1.93187 A121 1.94491 -0.00001 0.00009 0.00005 0.00014 1.94505 A122 1.93278 0.00000 -0.00001 0.00002 0.00001 1.93279 A123 1.88392 0.00000 -0.00003 -0.00002 -0.00004 1.88388 A124 1.88771 0.00000 0.00000 -0.00001 -0.00001 1.88770 A125 1.88045 0.00000 -0.00001 -0.00002 -0.00002 1.88043 D1 -0.01861 0.00000 0.00028 -0.00057 -0.00029 -0.01890 D2 -3.12306 0.00000 0.00011 -0.00018 -0.00007 -3.12313 D3 3.10720 0.00000 0.00019 -0.00028 -0.00009 3.10711 D4 0.00276 0.00000 0.00002 0.00011 0.00013 0.00288 D5 0.02914 0.00000 -0.00023 0.00051 0.00027 0.02941 D6 -3.09893 0.00000 -0.00016 0.00026 0.00010 -3.09883 D7 -2.39651 -0.00001 0.00028 0.00051 0.00079 -2.39572 D8 0.80855 0.00000 0.00018 0.00081 0.00099 0.80954 D9 0.72836 0.00000 0.00019 0.00082 0.00100 0.72936 D10 -2.34976 0.00000 0.00008 0.00112 0.00120 -2.34856 D11 -0.00615 0.00000 -0.00020 0.00036 0.00017 -0.00598 D12 -3.10786 0.00000 -0.00026 0.00029 0.00002 -3.10784 D13 3.09995 0.00000 -0.00003 -0.00002 -0.00005 3.09991 D14 -0.00176 0.00000 -0.00010 -0.00009 -0.00019 -0.00195 D15 -1.82429 0.00000 -0.00008 -0.00064 -0.00072 -1.82501 D16 2.34474 0.00000 -0.00011 -0.00065 -0.00076 2.34398 D17 0.32338 0.00000 -0.00011 -0.00064 -0.00075 0.32263 D18 1.35791 0.00000 -0.00027 -0.00020 -0.00047 1.35744 D19 -0.75624 0.00000 -0.00029 -0.00022 -0.00052 -0.75676 D20 -2.77760 0.00000 -0.00030 -0.00021 -0.00051 -2.77811 D21 0.02779 0.00000 0.00002 0.00003 0.00004 0.02784 D22 3.09737 0.00000 -0.00004 -0.00002 -0.00006 3.09731 D23 3.12990 0.00000 0.00008 0.00010 0.00018 3.13008 D24 -0.08371 0.00000 0.00003 0.00005 0.00008 -0.08363 D25 -0.03200 0.00000 0.00012 -0.00030 -0.00018 -0.03218 D26 -3.10640 0.00000 0.00017 -0.00025 -0.00008 -3.10648 D27 2.32761 0.00000 0.00052 0.00112 0.00164 2.32925 D28 -0.81551 0.00000 0.00058 0.00102 0.00161 -0.81390 D29 -0.89409 0.00000 0.00045 0.00107 0.00152 -0.89257 D30 2.24597 0.00000 0.00052 0.00097 0.00149 2.24746 D31 -3.11050 0.00000 0.00004 0.00001 0.00004 -3.11046 D32 -1.01549 0.00000 0.00004 0.00001 0.00005 -1.01544 D33 1.07863 0.00000 0.00004 0.00001 0.00005 1.07868 D34 -1.00288 0.00000 0.00006 0.00002 0.00008 -1.00280 D35 1.09213 0.00000 0.00006 0.00002 0.00008 1.09222 D36 -3.09693 0.00000 0.00006 0.00002 0.00008 -3.09685 D37 1.02224 0.00000 0.00006 0.00002 0.00008 1.02232 D38 3.11725 0.00000 0.00006 0.00002 0.00009 3.11734 D39 -1.07182 0.00000 0.00007 0.00002 0.00009 -1.07173 D40 -3.09073 0.00000 0.00001 -0.00012 -0.00011 -3.09084 D41 0.06792 0.00000 0.00000 0.00000 0.00000 0.06792 D42 -0.00611 0.00000 0.00010 -0.00039 -0.00029 -0.00640 D43 -3.13065 0.00000 0.00010 -0.00028 -0.00018 -3.13083 D44 3.09425 0.00000 -0.00007 0.00031 0.00024 3.09449 D45 0.00590 0.00000 -0.00016 0.00057 0.00041 0.00631 D46 0.00291 0.00000 0.00003 -0.00007 -0.00004 0.00287 D47 3.09416 0.00000 -0.00001 0.00019 0.00019 3.09435 D48 3.12728 0.00000 0.00004 -0.00019 -0.00014 3.12714 D49 -0.06465 0.00000 0.00000 0.00007 0.00008 -0.06457 D50 -0.00439 0.00000 0.00018 -0.00062 -0.00043 -0.00482 D51 3.13312 0.00000 0.00005 -0.00040 -0.00036 3.13276 D52 0.00174 0.00000 -0.00016 0.00050 0.00034 0.00209 D53 -3.13507 0.00000 0.00001 0.00025 0.00025 -3.13482 D54 -3.08721 0.00000 -0.00011 0.00022 0.00011 -3.08710 D55 0.05916 0.00000 0.00005 -0.00003 0.00002 0.05918 D56 -1.22961 0.00000 0.00058 0.00063 0.00122 -1.22839 D57 2.92159 0.00000 0.00060 0.00063 0.00123 2.92282 D58 0.89114 0.00000 0.00060 0.00065 0.00126 0.89240 D59 1.85446 0.00000 0.00054 0.00093 0.00147 1.85593 D60 -0.27753 0.00000 0.00056 0.00093 0.00148 -0.27605 D61 -2.30798 0.00000 0.00056 0.00096 0.00151 -2.30647 D62 0.83045 0.00000 0.00043 0.00074 0.00117 0.83163 D63 -2.23656 0.00000 0.00031 0.00065 0.00095 -2.23561 D64 -2.31620 0.00000 0.00026 0.00101 0.00127 -2.31493 D65 0.89997 0.00000 0.00014 0.00091 0.00105 0.90102 D66 -3.08357 0.00000 -0.00008 -0.00031 -0.00039 -3.08396 D67 0.07310 0.00000 -0.00005 -0.00019 -0.00024 0.07286 D68 -0.00890 0.00000 0.00003 -0.00023 -0.00020 -0.00910 D69 -3.13542 0.00000 0.00006 -0.00011 -0.00004 -3.13546 D70 3.08816 0.00000 0.00000 0.00031 0.00030 3.08846 D71 0.00921 0.00000 -0.00011 0.00023 0.00011 0.00933 D72 0.00339 0.00000 0.00010 0.00010 0.00020 0.00359 D73 3.09589 0.00000 -0.00010 -0.00009 -0.00019 3.09570 D74 3.12974 0.00000 0.00007 -0.00002 0.00005 3.12979 D75 -0.06095 0.00000 -0.00013 -0.00021 -0.00034 -0.06129 D76 -0.00749 0.00000 0.00017 -0.00018 0.00000 -0.00750 D77 3.12564 0.00000 0.00010 -0.00010 0.00000 3.12564 D78 0.00382 0.00000 -0.00018 0.00008 -0.00010 0.00371 D79 -3.12793 0.00000 -0.00010 -0.00001 -0.00011 -3.12805 D80 -3.08651 0.00000 0.00003 0.00027 0.00030 -3.08621 D81 0.06492 0.00000 0.00011 0.00019 0.00029 0.06521 D82 -1.23685 0.00000 -0.00319 -0.00470 -0.00789 -1.24474 D83 2.91446 0.00000 -0.00327 -0.00477 -0.00803 2.90643 D84 0.88413 0.00000 -0.00328 -0.00480 -0.00808 0.87605 D85 1.84866 0.00000 -0.00342 -0.00491 -0.00833 1.84033 D86 -0.28321 0.00000 -0.00350 -0.00498 -0.00848 -0.29169 D87 -2.31355 0.00000 -0.00351 -0.00501 -0.00852 -2.32207 D88 0.87986 0.00000 0.00071 0.00109 0.00181 0.88166 D89 -2.18600 0.00000 0.00078 0.00084 0.00162 -2.18438 D90 -2.27216 0.00000 0.00063 0.00119 0.00181 -2.27035 D91 0.94517 0.00000 0.00069 0.00093 0.00163 0.94679 D92 -3.09095 0.00000 -0.00010 0.00020 0.00010 -3.09085 D93 0.07210 0.00000 -0.00007 -0.00007 -0.00013 0.07196 D94 -0.01765 0.00000 -0.00016 0.00043 0.00027 -0.01738 D95 -3.13779 0.00000 -0.00013 0.00016 0.00003 -3.13775 D96 3.09748 0.00000 0.00017 -0.00035 -0.00018 3.09731 D97 0.01932 -0.00001 0.00023 -0.00056 -0.00034 0.01899 D98 0.00536 0.00000 -0.00002 0.00000 -0.00002 0.00534 D99 -3.12638 0.00000 0.00008 -0.00018 -0.00011 -3.12648 D100 3.12522 0.00000 -0.00005 0.00027 0.00021 3.12543 D101 -0.00652 0.00000 0.00004 0.00009 0.00013 -0.00640 D102 -0.01688 0.00001 -0.00025 0.00058 0.00033 -0.01655 D103 3.11681 0.00000 -0.00008 0.00034 0.00025 3.11707 D104 0.00988 0.00000 0.00020 -0.00044 -0.00024 0.00964 D105 -3.12292 0.00000 0.00002 -0.00017 -0.00015 -3.12307 D106 3.14125 0.00000 0.00010 -0.00025 -0.00015 3.14110 D107 0.00845 0.00000 -0.00008 0.00002 -0.00006 0.00839 D108 3.12749 0.00000 0.00057 0.00104 0.00161 3.12910 D109 0.98144 0.00000 0.00058 0.00103 0.00161 0.98306 D110 -1.01049 0.00000 0.00058 0.00102 0.00160 -1.00888 D111 -0.00279 0.00000 0.00068 0.00083 0.00151 -0.00128 D112 -2.14884 0.00000 0.00069 0.00082 0.00152 -2.14732 D113 2.14242 0.00000 0.00069 0.00082 0.00151 2.14392 D114 3.12483 0.00000 0.00002 0.00003 0.00005 3.12488 D115 -1.06565 0.00000 0.00002 0.00002 0.00004 -1.06561 D116 1.02791 0.00000 0.00003 0.00003 0.00006 1.02797 D117 -1.01656 0.00000 -0.00001 0.00001 0.00000 -1.01656 D118 1.07614 0.00000 -0.00001 0.00000 -0.00001 1.07613 D119 -3.11348 0.00000 -0.00001 0.00001 0.00000 -3.11347 D120 1.00827 0.00000 -0.00001 0.00000 0.00000 1.00826 D121 3.10097 0.00000 -0.00001 0.00000 -0.00001 3.10096 D122 -1.08865 0.00000 0.00000 0.00001 0.00000 -1.08865 D123 3.12412 0.00000 -0.00021 -0.00029 -0.00050 3.12362 D124 -1.06617 0.00000 -0.00018 -0.00026 -0.00044 -1.06661 D125 1.02749 0.00000 -0.00021 -0.00031 -0.00052 1.02696 D126 -1.01880 0.00000 -0.00012 -0.00019 -0.00031 -1.01911 D127 1.07409 0.00000 -0.00009 -0.00016 -0.00025 1.07384 D128 -3.11543 0.00000 -0.00012 -0.00021 -0.00033 -3.11577 D129 1.00701 0.00000 -0.00008 -0.00012 -0.00020 1.00681 D130 3.09990 0.00000 -0.00005 -0.00009 -0.00014 3.09976 D131 -1.08963 0.00000 -0.00008 -0.00015 -0.00023 -1.08985 D132 3.14062 0.00000 -0.00017 -0.00028 -0.00045 3.14016 D133 -1.05384 0.00000 -0.00017 -0.00029 -0.00047 -1.05431 D134 1.05181 0.00000 -0.00018 -0.00029 -0.00047 1.05134 D135 -1.00406 0.00000 -0.00018 -0.00026 -0.00044 -1.00450 D136 1.08466 0.00000 -0.00018 -0.00027 -0.00045 1.08421 D137 -3.09287 0.00000 -0.00019 -0.00027 -0.00046 -3.09333 D138 1.00346 0.00000 -0.00017 -0.00026 -0.00044 1.00302 D139 3.09218 0.00000 -0.00018 -0.00027 -0.00045 3.09173 D140 -1.08535 0.00000 -0.00018 -0.00027 -0.00046 -1.08581 D141 -3.13539 0.00000 0.00018 -0.00031 -0.00014 -3.13553 D142 -0.05915 0.00000 0.00012 0.00026 0.00038 -0.05878 D143 0.00765 0.00000 0.00011 -0.00022 -0.00011 0.00754 D144 3.08388 0.00000 0.00005 0.00035 0.00041 3.08429 D145 3.13196 0.00000 -0.00016 0.00023 0.00007 3.13203 D146 -0.01087 0.00000 -0.00010 0.00015 0.00005 -0.01082 D147 0.00092 0.00000 -0.00006 0.00019 0.00013 0.00105 D148 3.13699 0.00000 -0.00015 0.00026 0.00012 3.13711 D149 -3.07829 0.00000 -0.00001 -0.00036 -0.00036 -3.07865 D150 0.05779 0.00000 -0.00009 -0.00029 -0.00038 0.05741 D151 -1.83092 0.00000 -0.00219 -0.00251 -0.00470 -1.83562 D152 2.33190 0.00000 -0.00224 -0.00258 -0.00482 2.32708 D153 0.30211 0.00000 -0.00220 -0.00255 -0.00475 0.29736 D154 1.23917 0.00000 -0.00225 -0.00188 -0.00414 1.23504 D155 -0.88119 0.00000 -0.00231 -0.00195 -0.00426 -0.88544 D156 -2.91098 0.00000 -0.00226 -0.00193 -0.00419 -2.91517 D157 0.01139 0.00000 0.00007 -0.00004 0.00003 0.01141 D158 -3.13783 0.00000 0.00015 -0.00012 0.00003 -3.13780 D159 -0.00921 0.00000 -0.00002 -0.00008 -0.00009 -0.00930 D160 3.14080 0.00000 -0.00011 0.00001 -0.00010 3.14071 D161 3.13790 0.00000 0.00007 -0.00014 -0.00008 3.13782 D162 0.00473 0.00000 -0.00002 -0.00006 -0.00008 0.00465 D163 -3.12350 0.00000 0.00008 0.00014 0.00021 -3.12329 D164 -1.02676 0.00001 0.00007 0.00013 0.00020 -1.02656 D165 1.06617 0.00000 0.00012 0.00015 0.00027 1.06644 D166 -1.00765 0.00000 0.00016 0.00023 0.00039 -1.00726 D167 1.08909 0.00000 0.00015 0.00022 0.00037 1.08947 D168 -3.10117 0.00000 0.00020 0.00025 0.00045 -3.10072 D169 1.01641 0.00000 0.00003 0.00019 0.00022 1.01663 D170 3.11316 0.00000 0.00003 0.00018 0.00021 3.11336 D171 -1.07710 0.00000 0.00007 0.00021 0.00028 -1.07682 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.024313 0.001800 NO RMS Displacement 0.004749 0.001200 NO Predicted change in Energy=-8.498405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003020 -0.208387 0.376720 2 6 0 -3.513321 -1.197804 1.193928 3 6 0 -4.933912 -1.280247 1.111270 4 6 0 -5.519666 -0.376916 0.260071 5 16 0 -4.286773 0.593679 -0.512917 6 1 0 -5.518327 -1.975354 1.701750 7 6 0 -2.713118 -2.079770 2.120801 8 6 0 -2.526458 -3.513903 1.595460 9 1 0 -3.227568 -2.118987 3.087293 10 1 0 -1.736241 -1.629541 2.309458 11 1 0 -1.968994 -4.118703 2.315969 12 1 0 -3.489865 -4.000014 1.420213 13 1 0 -1.975354 -3.519374 0.651930 14 6 0 -1.636423 0.249663 0.172776 15 6 0 -1.187770 1.544011 0.069497 16 16 0 -0.304995 -0.858503 -0.071573 17 6 0 0.206074 1.679900 -0.194161 18 1 0 -1.848253 2.392942 0.197020 19 6 0 0.836399 0.456425 -0.298214 20 6 0 2.232294 0.117262 -0.549061 21 6 0 2.726731 -0.799785 -1.442508 22 16 0 3.545127 0.801803 0.384456 23 6 0 4.142674 -0.967432 -1.412969 24 1 0 2.083011 -1.340401 -2.125702 25 6 0 4.740574 -0.159298 -0.468535 26 6 0 6.145423 0.006874 -0.108602 27 6 0 6.706970 -0.029629 1.142065 28 16 0 7.369087 0.405497 -1.300405 29 6 0 8.112508 0.234323 1.171245 30 1 0 6.126815 -0.261310 2.027149 31 6 0 8.601251 0.477896 -0.082627 32 1 0 9.617711 0.690358 -0.374970 33 6 0 0.854592 3.028069 -0.397267 34 6 0 0.448463 3.690021 -1.725792 35 1 0 1.940382 2.931058 -0.363581 36 1 0 0.576285 3.684639 0.434768 37 1 0 0.923323 4.669491 -1.829573 38 1 0 0.752683 3.072747 -2.574659 39 1 0 -0.633635 3.831862 -1.787583 40 6 0 4.849515 -1.975907 -2.286145 41 6 0 4.599043 -3.427535 -1.841202 42 1 0 5.922831 -1.781729 -2.287845 43 1 0 4.509814 -1.850167 -3.320305 44 1 0 5.110690 -4.128749 -2.506206 45 1 0 4.968522 -3.590334 -0.825678 46 1 0 3.533307 -3.670522 -1.851244 47 6 0 8.919697 0.221851 2.448220 48 6 0 10.412545 0.510228 2.281349 49 1 0 8.790700 -0.753996 2.931934 50 1 0 8.484463 0.952373 3.140912 51 1 0 10.918533 0.483290 3.249200 52 1 0 10.892045 -0.230250 1.635147 53 1 0 10.581711 1.498747 1.845500 54 6 0 -6.933482 -0.248136 -0.073825 55 6 0 -7.751528 0.861413 -0.141769 56 16 0 -7.822634 -1.709770 -0.472996 57 6 0 -9.091412 0.516332 -0.506383 58 6 0 -9.284067 -0.817315 -0.707881 59 1 0 -9.882566 1.248989 -0.607756 60 1 0 -10.192266 -1.329392 -0.986542 61 6 0 -7.355369 2.276937 0.201907 62 6 0 -7.929108 2.745860 1.550668 63 1 0 -7.705364 2.945496 -0.592752 64 1 0 -6.268826 2.368490 0.224574 65 1 0 -7.636984 3.779390 1.756391 66 1 0 -9.021123 2.696572 1.559256 67 1 0 -7.561062 2.119081 2.366706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438981 0.0270242 0.0261414 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4126988246 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81432987 A.U. after 10 cycles Convg = 0.9807D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006101 0.000013838 -0.000002458 2 6 -0.000004743 -0.000006202 -0.000003314 3 6 -0.000000453 0.000004302 0.000011665 4 6 0.000003352 0.000020794 -0.000019976 5 16 0.000005552 -0.000017060 0.000002419 6 1 -0.000000021 -0.000005109 -0.000002324 7 6 0.000003969 -0.000003569 0.000000305 8 6 0.000000329 0.000002787 -0.000000564 9 1 0.000000478 0.000000926 -0.000000324 10 1 -0.000000845 -0.000000636 0.000000341 11 1 0.000000840 0.000000203 -0.000000146 12 1 0.000000196 0.000000344 -0.000000402 13 1 0.000000224 0.000000337 -0.000000294 14 6 0.000007822 0.000015866 0.000000166 15 6 -0.000001028 -0.000000327 -0.000002384 16 16 -0.000009632 -0.000018649 0.000013876 17 6 0.000003753 -0.000013310 0.000008529 18 1 -0.000000733 -0.000000045 -0.000001092 19 6 0.000002405 0.000014054 -0.000010369 20 6 -0.000001990 0.000005809 0.000003022 21 6 -0.000001325 -0.000000911 0.000003602 22 16 0.000002034 0.000000533 -0.000004598 23 6 0.000002542 0.000003142 -0.000002626 24 1 0.000000373 -0.000001289 -0.000000712 25 6 -0.000002357 -0.000001981 0.000002159 26 6 -0.000004111 0.000007369 0.000011720 27 6 0.000003330 -0.000004376 -0.000005753 28 16 0.000005185 -0.000011935 -0.000011041 29 6 0.000000670 -0.000000592 -0.000002090 30 1 -0.000000125 -0.000001460 -0.000000318 31 6 -0.000005536 0.000004107 0.000010397 32 1 -0.000000872 0.000000062 0.000002290 33 6 -0.000002954 0.000000035 -0.000002044 34 6 -0.000001436 -0.000001096 0.000001629 35 1 0.000000607 0.000000760 0.000000193 36 1 0.000000242 -0.000001239 -0.000001732 37 1 -0.000001033 -0.000000628 0.000001768 38 1 -0.000000827 0.000000720 -0.000000496 39 1 0.000000101 -0.000000224 -0.000000011 40 6 0.000003648 0.000001029 -0.000002388 41 6 0.000001694 0.000000169 0.000002926 42 1 -0.000001157 -0.000001858 0.000005517 43 1 -0.000004267 0.000000260 -0.000002360 44 1 -0.000000478 -0.000000333 0.000000462 45 1 0.000000495 -0.000000700 -0.000001847 46 1 -0.000001038 0.000000199 0.000000125 47 6 -0.000000744 -0.000004181 -0.000001916 48 6 -0.000000727 -0.000000380 0.000003058 49 1 0.000000853 -0.000001858 0.000001296 50 1 -0.000000844 -0.000001011 -0.000000250 51 1 -0.000000750 -0.000001426 0.000000595 52 1 0.000000064 -0.000001125 0.000000688 53 1 0.000000795 -0.000001402 0.000001112 54 6 0.000005321 -0.000003255 0.000015724 55 6 -0.000008841 0.000008755 -0.000001866 56 16 -0.000015055 -0.000001602 0.000000280 57 6 0.000001469 -0.000009770 -0.000003874 58 6 0.000008355 0.000007787 0.000001540 59 1 0.000000891 -0.000001224 -0.000005094 60 1 0.000000747 -0.000000580 -0.000005449 61 6 0.000001198 0.000013799 -0.000021449 62 6 0.000002797 -0.000018050 0.000010163 63 1 0.000000447 -0.000001757 0.000006559 64 1 0.000006047 0.000003806 -0.000001495 65 1 -0.000000012 -0.000000392 0.000001365 66 1 -0.000002134 0.000009212 0.000000666 67 1 0.000003345 0.000000541 -0.000003103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021449 RMS 0.000005707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025152 RMS 0.000003892 Search for a local minimum. Step number 28 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 23 24 25 26 28 27 Trust test=-1.60D+00 RLast= 2.43D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00056 0.00068 0.00249 0.00251 0.00254 Eigenvalues --- 0.00291 0.00349 0.00403 0.00474 0.00614 Eigenvalues --- 0.00638 0.00690 0.01235 0.01279 0.01414 Eigenvalues --- 0.01423 0.01433 0.01442 0.01467 0.01515 Eigenvalues --- 0.01669 0.01672 0.01684 0.01720 0.01763 Eigenvalues --- 0.01794 0.01879 0.01999 0.02022 0.02071 Eigenvalues --- 0.02081 0.02090 0.02101 0.02136 0.02183 Eigenvalues --- 0.02204 0.02230 0.02300 0.02539 0.02754 Eigenvalues --- 0.03500 0.03720 0.03767 0.03806 0.03976 Eigenvalues --- 0.04025 0.04031 0.04218 0.04394 0.05335 Eigenvalues --- 0.05350 0.05369 0.05373 0.05419 0.05420 Eigenvalues --- 0.05424 0.05452 0.05473 0.05492 0.05492 Eigenvalues --- 0.05560 0.05585 0.05737 0.05835 0.09166 Eigenvalues --- 0.09385 0.09395 0.09530 0.09846 0.12717 Eigenvalues --- 0.12861 0.12865 0.12946 0.13167 0.13863 Eigenvalues --- 0.15383 0.15865 0.15935 0.15966 0.15993 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16009 0.16013 0.16020 0.16091 0.16101 Eigenvalues --- 0.16161 0.20756 0.21515 0.21948 0.21986 Eigenvalues --- 0.22018 0.22132 0.22826 0.23120 0.23478 Eigenvalues --- 0.23527 0.23613 0.23806 0.24093 0.24159 Eigenvalues --- 0.24716 0.24939 0.24947 0.24956 0.24982 Eigenvalues --- 0.24989 0.24998 0.25079 0.25148 0.25183 Eigenvalues --- 0.25461 0.25651 0.26218 0.26964 0.28629 Eigenvalues --- 0.28637 0.28655 0.28907 0.29425 0.29490 Eigenvalues --- 0.29500 0.29623 0.29706 0.30024 0.30137 Eigenvalues --- 0.31022 0.31305 0.31339 0.31388 0.31410 Eigenvalues --- 0.31458 0.31863 0.31879 0.31946 0.32098 Eigenvalues --- 0.32537 0.32962 0.34044 0.34045 0.34112 Eigenvalues --- 0.34158 0.34163 0.34165 0.34407 0.34409 Eigenvalues --- 0.34412 0.34412 0.34419 0.34430 0.34455 Eigenvalues --- 0.34458 0.34492 0.34495 0.34508 0.34531 Eigenvalues --- 0.34582 0.34748 0.34770 0.35006 0.35457 Eigenvalues --- 0.35596 0.35604 0.35615 0.35852 0.36146 Eigenvalues --- 0.36910 0.37006 0.37217 0.37424 0.39556 Eigenvalues --- 0.39889 0.40069 0.40303 0.40458 0.43073 Eigenvalues --- 0.46577 0.46665 0.46819 0.47483 0.49025 Eigenvalues --- 0.49354 0.49529 0.50628 0.51694 0.55655 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.73067930D-08. Quartic linear search produced a step of -0.79239. Iteration 1 RMS(Cart)= 0.00499592 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60973 0.00000 0.00001 0.00002 0.00003 2.60976 R2 3.31796 0.00001 0.00003 0.00003 0.00005 3.31801 R3 2.75083 -0.00001 -0.00001 -0.00004 -0.00006 2.75077 R4 2.69358 0.00000 0.00002 -0.00002 0.00000 2.69358 R5 2.85172 0.00000 -0.00001 0.00001 0.00000 2.85172 R6 2.59358 0.00001 -0.00001 0.00000 -0.00001 2.59356 R7 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R8 3.30545 -0.00001 -0.00007 0.00005 -0.00002 3.30543 R9 2.75599 0.00000 0.00003 -0.00002 0.00001 2.75600 R10 2.90770 0.00000 0.00001 0.00000 0.00001 2.90771 R11 2.07035 0.00000 0.00000 0.00000 -0.00001 2.07035 R12 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R13 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59608 0.00000 0.00001 0.00002 0.00003 2.59612 R17 3.30591 0.00000 0.00000 0.00001 0.00001 3.30592 R18 2.69296 0.00000 -0.00002 -0.00002 -0.00004 2.69293 R19 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R20 3.31817 0.00000 0.00000 0.00004 0.00003 3.31820 R21 2.60825 0.00000 0.00002 0.00001 0.00003 2.60828 R22 2.85304 0.00000 0.00000 0.00001 0.00001 2.85305 R23 2.75568 0.00000 -0.00001 -0.00004 -0.00005 2.75563 R24 2.59360 0.00000 -0.00002 0.00002 0.00001 2.59361 R25 3.30761 0.00000 0.00001 0.00001 0.00002 3.30763 R26 2.69501 0.00000 0.00003 -0.00002 0.00002 2.69503 R27 2.04702 0.00000 -0.00001 0.00000 -0.00001 2.04700 R28 3.31667 0.00000 0.00005 0.00000 0.00006 3.31673 R29 2.60653 0.00001 0.00002 0.00001 0.00003 2.60656 R30 2.85285 0.00000 0.00001 0.00001 0.00002 2.85287 R31 2.75846 0.00000 -0.00004 -0.00002 -0.00006 2.75840 R32 2.59164 0.00000 0.00002 0.00001 0.00003 2.59167 R33 3.31465 0.00000 0.00000 0.00000 0.00001 3.31466 R34 2.70308 0.00000 -0.00002 0.00000 -0.00002 2.70306 R35 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R36 3.27662 0.00000 0.00000 0.00000 0.00000 3.27662 R37 2.58443 0.00000 0.00001 0.00000 0.00000 2.58444 R38 2.85491 0.00000 0.00000 0.00000 0.00000 2.85491 R39 2.03862 0.00000 0.00000 0.00000 0.00000 2.03862 R40 2.90803 0.00000 0.00000 0.00000 0.00000 2.90803 R41 2.06100 0.00000 -0.00001 0.00000 -0.00001 2.06099 R42 2.07080 0.00000 -0.00001 0.00000 -0.00001 2.07079 R43 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06566 0.00000 0.00000 0.00000 0.00000 2.06567 R46 2.90793 0.00000 0.00000 -0.00001 -0.00002 2.90791 R47 2.06120 0.00000 -0.00001 0.00000 -0.00001 2.06119 R48 2.07069 0.00000 0.00004 0.00001 0.00005 2.07074 R49 2.06639 0.00000 -0.00001 0.00000 -0.00001 2.06639 R50 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R51 2.06572 0.00000 -0.00001 0.00000 -0.00001 2.06571 R52 2.89048 0.00000 0.00000 0.00000 0.00001 2.89049 R53 2.07259 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0.00064 0.00446 2.33154 D153 0.29736 0.00000 0.00376 0.00058 0.00435 0.30171 D154 1.23504 0.00000 0.00328 0.00046 0.00374 1.23878 D155 -0.88544 0.00000 0.00337 0.00052 0.00389 -0.88155 D156 -2.91517 0.00000 0.00332 0.00046 0.00378 -2.91139 D157 0.01141 0.00000 -0.00002 -0.00003 -0.00005 0.01137 D158 -3.13780 0.00000 -0.00002 -0.00003 -0.00005 -3.13785 D159 -0.00930 0.00000 0.00007 0.00000 0.00008 -0.00923 D160 3.14071 0.00000 0.00008 0.00000 0.00008 3.14079 D161 3.13782 0.00000 0.00006 -0.00002 0.00005 3.13787 D162 0.00465 0.00000 0.00007 -0.00001 0.00005 0.00470 D163 -3.12329 0.00000 -0.00017 0.00042 0.00026 -3.12304 D164 -1.02656 0.00000 -0.00016 0.00046 0.00031 -1.02626 D165 1.06644 0.00000 -0.00021 0.00043 0.00022 1.06665 D166 -1.00726 0.00000 -0.00031 0.00036 0.00006 -1.00721 D167 1.08947 0.00000 -0.00030 0.00040 0.00011 1.08957 D168 -3.10072 0.00000 -0.00035 0.00037 0.00002 -3.10070 D169 1.01663 0.00000 -0.00018 0.00035 0.00017 1.01681 D170 3.11336 0.00000 -0.00017 0.00039 0.00022 3.11359 D171 -1.07682 0.00000 -0.00022 0.00035 0.00013 -1.07669 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.021477 0.001800 NO RMS Displacement 0.004994 0.001200 NO Predicted change in Energy=-1.784688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002994 -0.207701 0.376277 2 6 0 -3.513550 -1.195888 1.194842 3 6 0 -4.934177 -1.277982 1.112428 4 6 0 -5.519739 -0.375512 0.260196 5 16 0 -4.286648 0.593776 -0.514090 6 1 0 -5.518744 -1.972159 1.703852 7 6 0 -2.713645 -2.077062 2.122723 8 6 0 -2.526982 -3.511695 1.598731 9 1 0 -3.228360 -2.115361 3.089108 10 1 0 -1.736775 -1.626762 2.311253 11 1 0 -1.969739 -4.115883 2.319924 12 1 0 -3.490398 -3.997869 1.423709 13 1 0 -1.975665 -3.518090 0.655333 14 6 0 -1.636334 0.249689 0.171501 15 6 0 -1.187646 1.543759 0.064708 16 16 0 -0.304727 -0.859105 -0.069043 17 6 0 0.206247 1.678957 -0.198945 18 1 0 -1.848159 2.393055 0.189618 19 6 0 0.836655 0.455208 -0.299415 20 6 0 2.232539 0.115194 -0.549013 21 6 0 2.726864 -0.805835 -1.438421 22 16 0 3.545498 0.803811 0.381344 23 6 0 4.142783 -0.973615 -1.408119 24 1 0 2.083017 -1.349368 -2.119167 25 6 0 4.740822 -0.161283 -0.467362 26 6 0 6.145630 0.006479 -0.108143 27 6 0 6.706829 -0.022519 1.142895 28 16 0 7.369803 0.397295 -1.302013 29 6 0 8.112495 0.240836 1.170827 30 1 0 6.126368 -0.248523 2.029244 31 6 0 8.601720 0.476347 -0.084399 32 1 0 9.618389 0.686335 -0.377797 33 6 0 0.854614 3.026620 -0.405890 34 6 0 0.449625 3.683944 -1.737057 35 1 0 1.940397 2.930092 -0.370768 36 1 0 0.575242 3.685893 0.423642 37 1 0 0.924271 4.663213 -1.843688 38 1 0 0.754894 3.063889 -2.583517 39 1 0 -0.632460 3.825207 -1.800405 40 6 0 4.849481 -1.985869 -2.277046 41 6 0 4.591173 -3.436078 -1.831990 42 1 0 5.923562 -1.796013 -2.273852 43 1 0 4.515221 -1.859793 -3.312963 44 1 0 5.103462 -4.139851 -2.493784 45 1 0 4.954951 -3.599340 -0.814484 46 1 0 3.524615 -3.675130 -1.847144 47 6 0 8.919280 0.235736 2.448106 48 6 0 10.412738 0.520069 2.279716 49 1 0 8.788235 -0.736467 2.938543 50 1 0 8.485248 0.971905 3.135558 51 1 0 10.918453 0.498452 3.247842 52 1 0 10.890881 -0.225565 1.638461 53 1 0 10.583997 1.505386 1.837481 54 6 0 -6.933566 -0.246569 -0.073614 55 6 0 -7.751290 0.863182 -0.141943 56 16 0 -7.823210 -1.708124 -0.471918 57 6 0 -9.091347 0.518338 -0.506102 58 6 0 -9.284430 -0.815348 -0.706980 59 1 0 -9.882260 1.251246 -0.607619 60 1 0 -10.192817 -1.327285 -0.985281 61 6 0 -7.354879 2.278691 0.201538 62 6 0 -7.923949 2.745673 1.552978 63 1 0 -7.708565 2.947672 -0.591098 64 1 0 -6.268340 2.371192 0.220137 65 1 0 -7.632171 3.779310 1.758671 66 1 0 -9.015871 2.695113 1.565580 67 1 0 -7.552134 2.118445 2.366955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438900 0.0270268 0.0261428 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4868817268 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3153.81433007 A.U. after 11 cycles Convg = 0.5351D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003587 -0.000000919 -0.000000301 2 6 -0.000002159 0.000003808 -0.000001390 3 6 -0.000000037 0.000000941 0.000007862 4 6 0.000002727 0.000010738 -0.000016598 5 16 0.000001972 -0.000003189 0.000003546 6 1 0.000000319 -0.000002605 -0.000001796 7 6 0.000002511 -0.000000564 0.000000004 8 6 0.000000007 0.000001837 0.000000157 9 1 0.000000599 0.000000794 -0.000000679 10 1 -0.000000659 -0.000000712 -0.000000229 11 1 0.000000577 0.000000317 0.000000176 12 1 0.000000273 0.000000349 -0.000000421 13 1 0.000000354 -0.000000086 -0.000000217 14 6 0.000001226 0.000001142 0.000002485 15 6 -0.000000797 0.000001881 -0.000002278 16 16 -0.000000651 -0.000001334 0.000003042 17 6 0.000004998 -0.000001481 0.000002275 18 1 -0.000000154 0.000000519 -0.000000800 19 6 -0.000001543 -0.000001083 -0.000003509 20 6 -0.000001560 0.000001855 0.000001004 21 6 -0.000000057 -0.000000248 0.000002138 22 16 -0.000000304 0.000000009 0.000000887 23 6 -0.000001110 0.000000522 -0.000002721 24 1 0.000000031 -0.000000744 0.000000000 25 6 -0.000000294 -0.000002818 0.000000599 26 6 0.000000184 -0.000001841 0.000000376 27 6 0.000000773 -0.000000038 0.000000784 28 16 -0.000001258 0.000000288 0.000001909 29 6 -0.000001292 0.000000878 0.000000863 30 1 -0.000000098 -0.000000807 0.000000690 31 6 0.000000040 -0.000003038 0.000000179 32 1 -0.000000328 -0.000001395 0.000000367 33 6 -0.000001669 0.000001242 -0.000000852 34 6 -0.000000982 -0.000001205 -0.000000051 35 1 0.000000582 0.000000405 0.000000223 36 1 -0.000000186 -0.000000583 -0.000000410 37 1 -0.000000483 -0.000000098 0.000000410 38 1 -0.000000537 0.000000288 -0.000000356 39 1 -0.000000157 0.000000070 -0.000000236 40 6 0.000001294 0.000000049 -0.000001414 41 6 0.000000056 -0.000000910 0.000001831 42 1 -0.000000122 -0.000000261 0.000001827 43 1 -0.000001560 0.000000245 0.000000374 44 1 -0.000000460 -0.000000343 0.000000438 45 1 -0.000000085 -0.000000801 -0.000000883 46 1 -0.000000271 -0.000000649 0.000000695 47 6 -0.000000709 -0.000001483 0.000000373 48 6 0.000000020 -0.000000805 0.000001801 49 1 -0.000000186 -0.000001714 0.000001335 50 1 0.000000075 -0.000000939 0.000000379 51 1 -0.000000044 -0.000001453 0.000000931 52 1 -0.000000340 -0.000001261 0.000001125 53 1 0.000000240 -0.000001146 0.000001039 54 6 0.000001487 -0.000003359 0.000011359 55 6 -0.000002052 0.000001036 -0.000000344 56 16 -0.000009064 -0.000000848 -0.000004671 57 6 -0.000000851 -0.000005544 -0.000004237 58 6 0.000006435 0.000005860 0.000003688 59 1 0.000000318 0.000001808 -0.000002127 60 1 0.000001005 -0.000000682 -0.000004121 61 6 0.000001594 0.000012024 -0.000011723 62 6 0.000002590 -0.000011118 0.000005493 63 1 -0.000001180 -0.000000114 0.000001244 64 1 0.000003288 0.000002457 0.000000238 65 1 0.000000877 0.000001648 0.000001284 66 1 -0.000002380 0.000004991 -0.000000585 67 1 0.000002756 0.000000221 -0.000002482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016598 RMS 0.000002875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011692 RMS 0.000001865 Search for a local minimum. Step number 29 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 23 24 25 26 28 27 29 Trust test= 3.73D-01 RLast= 4.27D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00058 0.00069 0.00249 0.00252 0.00253 Eigenvalues --- 0.00268 0.00307 0.00376 0.00478 0.00610 Eigenvalues --- 0.00637 0.00694 0.01234 0.01286 0.01413 Eigenvalues --- 0.01418 0.01433 0.01438 0.01463 0.01517 Eigenvalues --- 0.01666 0.01673 0.01683 0.01714 0.01764 Eigenvalues --- 0.01795 0.01883 0.01991 0.02025 0.02079 Eigenvalues --- 0.02087 0.02093 0.02105 0.02151 0.02183 Eigenvalues --- 0.02204 0.02248 0.02308 0.02573 0.02781 Eigenvalues --- 0.03653 0.03732 0.03775 0.03844 0.03991 Eigenvalues --- 0.04031 0.04038 0.04228 0.04391 0.05335 Eigenvalues --- 0.05350 0.05369 0.05373 0.05419 0.05421 Eigenvalues --- 0.05424 0.05452 0.05473 0.05492 0.05492 Eigenvalues --- 0.05549 0.05574 0.05722 0.05838 0.09201 Eigenvalues --- 0.09395 0.09402 0.09530 0.09848 0.12764 Eigenvalues --- 0.12865 0.12880 0.12941 0.13169 0.13881 Eigenvalues --- 0.15278 0.15824 0.15932 0.15966 0.15987 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16009 0.16012 0.16023 0.16054 0.16101 Eigenvalues --- 0.16162 0.20717 0.20847 0.21954 0.21991 Eigenvalues --- 0.22044 0.22096 0.22838 0.23444 0.23478 Eigenvalues --- 0.23531 0.23613 0.23813 0.24079 0.24160 Eigenvalues --- 0.24693 0.24925 0.24947 0.24964 0.24986 Eigenvalues --- 0.24988 0.25012 0.25071 0.25171 0.25217 Eigenvalues --- 0.25470 0.25604 0.26242 0.26854 0.28625 Eigenvalues --- 0.28631 0.28654 0.28776 0.29425 0.29490 Eigenvalues --- 0.29503 0.29615 0.29706 0.30024 0.30134 Eigenvalues --- 0.31019 0.31306 0.31339 0.31387 0.31401 Eigenvalues --- 0.31458 0.31870 0.31883 0.31961 0.32139 Eigenvalues --- 0.32583 0.33004 0.34044 0.34045 0.34127 Eigenvalues --- 0.34162 0.34163 0.34167 0.34407 0.34409 Eigenvalues --- 0.34411 0.34412 0.34419 0.34430 0.34455 Eigenvalues --- 0.34458 0.34491 0.34495 0.34508 0.34531 Eigenvalues --- 0.34586 0.34749 0.34770 0.34997 0.35280 Eigenvalues --- 0.35596 0.35604 0.35615 0.35727 0.36146 Eigenvalues --- 0.36944 0.37024 0.37209 0.37336 0.39432 Eigenvalues --- 0.39864 0.40067 0.40304 0.40461 0.43266 Eigenvalues --- 0.46581 0.46707 0.46890 0.47477 0.49022 Eigenvalues --- 0.49334 0.49519 0.50628 0.51644 0.54903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.82157973D-08. Quartic linear search produced a step of 0.03266. Iteration 1 RMS(Cart)= 0.00128558 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60976 0.00000 0.00000 0.00001 0.00001 2.60977 R2 3.31801 0.00000 0.00000 0.00003 0.00003 3.31803 R3 2.75077 0.00000 0.00000 -0.00003 -0.00003 2.75074 R4 2.69358 0.00000 0.00000 0.00000 0.00000 2.69358 R5 2.85172 0.00000 0.00000 0.00000 0.00000 2.85172 R6 2.59356 0.00001 0.00000 0.00000 0.00000 2.59357 R7 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R8 3.30543 0.00000 0.00000 -0.00001 -0.00001 3.30542 R9 2.75600 0.00000 0.00000 0.00000 0.00000 2.75600 R10 2.90771 0.00000 0.00000 0.00001 0.00001 2.90772 R11 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R12 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R13 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59612 0.00000 0.00000 0.00002 0.00002 2.59613 R17 3.30592 0.00000 0.00000 0.00000 0.00000 3.30592 R18 2.69293 0.00000 0.00000 -0.00001 -0.00002 2.69291 R19 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R20 3.31820 0.00000 0.00000 0.00002 0.00002 3.31822 R21 2.60828 0.00000 0.00000 0.00001 0.00001 2.60829 R22 2.85305 0.00000 0.00000 0.00001 0.00001 2.85306 R23 2.75563 0.00000 0.00000 -0.00002 -0.00002 2.75562 R24 2.59361 0.00000 0.00000 0.00000 0.00000 2.59361 R25 3.30763 0.00000 0.00000 0.00001 0.00001 3.30763 R26 2.69503 0.00000 0.00000 0.00000 0.00000 2.69503 R27 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R28 3.31673 0.00000 0.00000 0.00001 0.00001 3.31674 R29 2.60656 0.00000 0.00000 0.00001 0.00001 2.60657 R30 2.85287 0.00000 0.00000 0.00000 0.00000 2.85287 R31 2.75840 0.00000 0.00000 -0.00001 -0.00001 2.75839 R32 2.59167 0.00000 0.00000 0.00001 0.00001 2.59168 R33 3.31466 0.00000 0.00000 0.00000 0.00000 3.31466 R34 2.70306 0.00000 0.00000 0.00000 0.00000 2.70306 R35 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R36 3.27662 0.00000 0.00000 0.00000 0.00000 3.27662 R37 2.58444 0.00000 0.00000 0.00000 0.00000 2.58444 R38 2.85491 0.00000 0.00000 0.00000 0.00000 2.85491 R39 2.03862 0.00000 0.00000 0.00000 0.00000 2.03862 R40 2.90803 0.00000 0.00000 0.00000 0.00000 2.90803 R41 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 R42 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R43 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R46 2.90791 0.00000 0.00000 -0.00001 -0.00001 2.90790 R47 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R48 2.07074 0.00000 0.00000 0.00001 0.00001 2.07075 R49 2.06639 0.00000 0.00000 0.00000 0.00000 2.06638 R50 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R51 2.06571 0.00000 0.00000 0.00000 0.00000 2.06570 R52 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R53 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R54 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 R55 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R56 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R57 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R58 2.60816 0.00000 0.00000 0.00000 0.00000 2.60816 R59 3.31982 0.00000 0.00000 -0.00002 -0.00003 3.31980 R60 2.70388 0.00000 0.00000 -0.00001 -0.00001 2.70387 R61 2.85266 0.00000 0.00000 -0.00001 -0.00001 2.85265 R62 3.26626 0.00001 0.00000 0.00001 0.00001 3.26627 R63 2.57471 0.00000 0.00000 0.00001 0.00001 2.57472 R64 2.04667 0.00000 0.00000 0.00000 0.00000 2.04668 R65 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 R66 2.90816 0.00001 0.00000 0.00003 0.00003 2.90819 R67 2.07087 0.00000 0.00000 -0.00001 -0.00001 2.07086 R68 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 R69 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R70 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R71 2.06510 0.00000 0.00000 -0.00001 -0.00001 2.06509 A1 1.93576 0.00000 0.00000 -0.00001 -0.00001 1.93575 A2 2.28539 0.00000 0.00000 0.00004 0.00004 2.28544 A3 2.06193 0.00000 0.00000 -0.00003 -0.00003 2.06190 A4 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A5 2.19729 0.00000 0.00000 0.00004 0.00004 2.19733 A6 2.12965 0.00000 0.00000 -0.00004 -0.00004 2.12961 A7 2.00784 0.00000 0.00000 0.00001 0.00001 2.00784 A8 2.14503 0.00000 0.00000 -0.00001 -0.00002 2.14502 A9 2.12961 0.00000 0.00000 0.00001 0.00001 2.12961 A10 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A11 2.23176 -0.00001 0.00000 -0.00002 -0.00001 2.23174 A12 2.13306 0.00001 0.00000 0.00002 0.00002 2.13307 A13 1.60877 0.00000 0.00000 0.00001 0.00001 1.60878 A14 1.98160 0.00000 0.00000 -0.00001 -0.00001 1.98159 A15 1.88993 0.00000 0.00000 -0.00001 -0.00001 1.88992 A16 1.91722 0.00000 0.00000 0.00002 0.00002 1.91724 A17 1.90158 0.00000 0.00000 0.00000 0.00000 1.90158 A18 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A19 1.85708 0.00000 0.00000 -0.00001 -0.00001 1.85708 A20 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A21 1.94147 0.00000 0.00000 0.00000 0.00000 1.94147 A22 1.93979 0.00000 0.00000 0.00000 0.00000 1.93979 A23 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A24 1.88501 0.00000 0.00000 0.00000 0.00000 1.88501 A25 1.87948 0.00000 0.00000 0.00000 0.00000 1.87948 A26 2.23135 0.00000 0.00000 -0.00002 -0.00002 2.23133 A27 2.13510 0.00000 0.00000 0.00003 0.00004 2.13514 A28 1.91530 0.00000 0.00000 -0.00001 -0.00001 1.91529 A29 2.00778 0.00000 0.00000 0.00001 0.00001 2.00780 A30 2.12995 0.00000 0.00000 0.00001 0.00001 2.12995 A31 2.14532 0.00000 0.00000 -0.00002 -0.00002 2.14530 A32 1.60921 0.00000 0.00000 0.00001 0.00001 1.60922 A33 1.95639 0.00000 0.00000 0.00000 0.00001 1.95639 A34 2.12953 0.00000 0.00000 -0.00002 -0.00002 2.12951 A35 2.19604 0.00000 0.00000 0.00001 0.00001 2.19606 A36 1.93607 0.00000 0.00000 -0.00001 -0.00001 1.93605 A37 2.06027 0.00000 0.00000 -0.00004 -0.00005 2.06022 A38 2.28684 0.00000 0.00000 0.00005 0.00006 2.28690 A39 2.22960 0.00000 0.00000 -0.00003 -0.00003 2.22957 A40 2.13571 0.00000 0.00000 0.00003 0.00003 2.13574 A41 1.91590 0.00000 0.00000 -0.00001 -0.00001 1.91589 A42 2.00729 0.00000 0.00000 0.00001 0.00001 2.00730 A43 2.12928 0.00000 0.00000 -0.00001 -0.00001 2.12926 A44 2.14651 0.00000 0.00000 0.00000 0.00000 2.14652 A45 1.60831 0.00000 0.00000 0.00000 0.00000 1.60832 A46 1.95591 0.00000 0.00000 0.00000 0.00000 1.95591 A47 2.13106 0.00000 0.00000 -0.00002 -0.00001 2.13104 A48 2.19504 0.00000 0.00000 0.00002 0.00002 2.19506 A49 1.93730 0.00000 0.00000 0.00000 0.00000 1.93730 A50 2.06377 0.00000 0.00000 -0.00003 -0.00003 2.06374 A51 2.28208 0.00000 0.00000 0.00003 0.00003 2.28211 A52 2.23429 0.00000 0.00000 -0.00001 -0.00001 2.23428 A53 2.12914 0.00000 0.00000 0.00002 0.00002 2.12916 A54 1.91772 0.00000 0.00000 -0.00001 -0.00001 1.91771 A55 1.99989 0.00000 0.00000 0.00000 0.00000 1.99989 A56 2.13115 0.00000 0.00000 0.00001 0.00001 2.13116 A57 2.15193 0.00000 0.00000 -0.00001 -0.00001 2.15192 A58 1.59885 0.00000 0.00000 0.00000 0.00000 1.59885 A59 1.94477 0.00000 0.00000 0.00000 0.00000 1.94477 A60 2.14205 0.00000 0.00000 -0.00001 -0.00002 2.14203 A61 2.19632 0.00000 0.00000 0.00001 0.00002 2.19634 A62 1.96332 0.00000 0.00000 0.00000 0.00000 1.96331 A63 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A64 2.23986 0.00000 0.00000 0.00000 0.00000 2.23987 A65 1.96800 0.00000 0.00000 -0.00001 -0.00001 1.96799 A66 1.92210 0.00000 0.00000 0.00001 0.00001 1.92211 A67 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A68 1.90463 0.00000 0.00000 0.00000 0.00000 1.90463 A69 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A70 1.85739 0.00000 0.00000 0.00000 0.00000 1.85738 A71 1.93121 0.00000 0.00000 0.00000 0.00000 1.93122 A72 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A73 1.94535 0.00000 0.00000 0.00000 0.00000 1.94534 A74 1.88743 0.00000 0.00000 0.00000 0.00000 1.88743 A75 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A76 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A77 1.96802 0.00000 0.00000 0.00002 0.00002 1.96804 A78 1.92045 0.00000 0.00000 -0.00002 -0.00002 1.92043 A79 1.90095 0.00000 0.00000 0.00002 0.00002 1.90097 A80 1.90550 0.00000 0.00000 -0.00001 -0.00001 1.90549 A81 1.90779 0.00000 0.00000 -0.00001 -0.00001 1.90778 A82 1.85785 0.00000 0.00000 -0.00001 -0.00001 1.85784 A83 1.93143 0.00000 0.00000 -0.00001 -0.00001 1.93142 A84 1.93285 0.00000 0.00000 0.00000 0.00000 1.93286 A85 1.94536 0.00000 0.00000 0.00003 0.00003 1.94539 A86 1.88746 0.00000 0.00000 0.00000 0.00000 1.88746 A87 1.88385 0.00000 0.00000 -0.00001 -0.00001 1.88384 A88 1.88076 0.00000 0.00000 -0.00001 -0.00001 1.88075 A89 2.01276 0.00000 0.00000 0.00000 0.00000 2.01276 A90 1.89362 0.00000 0.00000 -0.00001 -0.00001 1.89362 A91 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A92 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A93 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A94 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 A95 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A96 1.94414 0.00000 0.00000 -0.00001 -0.00001 1.94413 A97 1.94436 0.00000 0.00000 0.00001 0.00001 1.94437 A98 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A99 1.87939 0.00000 0.00000 -0.00001 -0.00001 1.87938 A100 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A101 2.28735 0.00001 0.00000 0.00000 0.00000 2.28735 A102 2.05925 -0.00001 0.00000 0.00000 0.00000 2.05926 A103 1.93658 0.00000 0.00000 0.00000 0.00000 1.93658 A104 1.95379 0.00000 0.00000 0.00000 0.00000 1.95380 A105 2.19829 0.00001 0.00000 0.00005 0.00005 2.19834 A106 2.12921 -0.00001 0.00000 -0.00005 -0.00006 2.12915 A107 1.60003 0.00000 0.00000 0.00001 0.00001 1.60004 A108 1.98905 0.00000 0.00000 0.00000 0.00000 1.98905 A109 2.14682 0.00000 0.00000 -0.00001 -0.00001 2.14681 A110 2.14730 0.00000 0.00000 0.00001 0.00001 2.14731 A111 1.94524 0.00000 0.00000 -0.00001 -0.00001 1.94522 A112 2.09629 0.00000 0.00000 0.00002 0.00002 2.09631 A113 2.24163 0.00000 0.00000 -0.00001 -0.00001 2.24162 A114 1.96844 -0.00001 0.00000 -0.00007 -0.00007 1.96838 A115 1.89980 0.00000 0.00000 -0.00001 -0.00001 1.89979 A116 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0.00006 1.00353 D139 3.09219 0.00000 0.00000 0.00007 0.00007 3.09226 D140 -1.08535 0.00000 0.00000 0.00007 0.00007 -1.08528 D141 -3.13541 0.00000 0.00000 -0.00004 -0.00004 -3.13545 D142 -0.05918 0.00000 0.00000 -0.00014 -0.00014 -0.05932 D143 0.00757 0.00000 0.00000 0.00005 0.00004 0.00762 D144 3.08380 0.00000 0.00000 -0.00005 -0.00005 3.08374 D145 3.13196 0.00000 0.00000 0.00003 0.00003 3.13200 D146 -0.01081 0.00000 0.00000 -0.00004 -0.00004 -0.01085 D147 0.00098 0.00000 0.00000 -0.00003 -0.00003 0.00095 D148 3.13707 0.00000 0.00000 0.00001 0.00001 3.13708 D149 -3.07822 0.00000 0.00000 0.00006 0.00006 -3.07816 D150 0.05786 0.00000 0.00000 0.00010 0.00010 0.05796 D151 -1.83131 0.00000 -0.00001 0.00059 0.00058 -1.83073 D152 2.33154 0.00000 -0.00001 0.00064 0.00063 2.33217 D153 0.30171 0.00000 -0.00001 0.00061 0.00059 0.30230 D154 1.23878 0.00000 -0.00001 0.00049 0.00047 1.23925 D155 -0.88155 0.00000 -0.00001 0.00053 0.00052 -0.88103 D156 -2.91139 0.00000 -0.00001 0.00050 0.00049 -2.91090 D157 0.01137 0.00000 0.00000 0.00003 0.00002 0.01139 D158 -3.13785 0.00000 0.00000 0.00000 0.00000 -3.13786 D159 -0.00923 0.00000 0.00000 0.00000 0.00000 -0.00923 D160 3.14079 0.00000 0.00000 0.00003 0.00003 3.14081 D161 3.13787 0.00000 0.00000 -0.00004 -0.00004 3.13783 D162 0.00470 0.00000 0.00000 -0.00001 -0.00001 0.00469 D163 -3.12304 0.00000 0.00002 0.00022 0.00023 -3.12280 D164 -1.02626 0.00000 0.00002 0.00023 0.00025 -1.02601 D165 1.06665 0.00000 0.00002 0.00020 0.00021 1.06686 D166 -1.00721 0.00000 0.00001 0.00016 0.00018 -1.00703 D167 1.08957 0.00000 0.00002 0.00018 0.00019 1.08976 D168 -3.10070 0.00000 0.00002 0.00014 0.00016 -3.10055 D169 1.01681 0.00000 0.00001 0.00019 0.00021 1.01702 D170 3.11359 0.00000 0.00001 0.00021 0.00022 3.11381 D171 -1.07669 0.00000 0.00001 0.00017 0.00019 -1.07650 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005536 0.001800 NO RMS Displacement 0.001286 0.001200 NO Predicted change in Energy=-7.251310D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002969 -0.207665 0.376097 2 6 0 -3.513569 -1.195719 1.194803 3 6 0 -4.934216 -1.277643 1.112543 4 6 0 -5.519759 -0.375200 0.260267 5 16 0 -4.286633 0.593859 -0.514239 6 1 0 -5.518798 -1.971669 1.704127 7 6 0 -2.713732 -2.076938 2.122701 8 6 0 -2.527128 -3.511577 1.598695 9 1 0 -3.228486 -2.115220 3.089064 10 1 0 -1.736844 -1.626699 2.311282 11 1 0 -1.969960 -4.115812 2.319908 12 1 0 -3.490564 -3.997687 1.423614 13 1 0 -1.975762 -3.517992 0.655325 14 6 0 -1.636306 0.249576 0.171109 15 6 0 -1.187643 1.543587 0.063385 16 16 0 -0.304631 -0.859343 -0.068495 17 6 0 0.206256 1.678643 -0.200263 18 1 0 -1.848184 2.392960 0.187616 19 6 0 0.836729 0.454845 -0.299773 20 6 0 2.232618 0.114629 -0.549013 21 6 0 2.726939 -0.807442 -1.437346 22 16 0 3.545593 0.804334 0.380521 23 6 0 4.142854 -0.975213 -1.406849 24 1 0 2.083079 -1.351759 -2.117452 25 6 0 4.740910 -0.161772 -0.467054 26 6 0 6.145705 0.006433 -0.108014 27 6 0 6.706815 -0.020658 1.143110 28 16 0 7.370002 0.395282 -1.302400 29 6 0 8.112500 0.242629 1.170735 30 1 0 6.126283 -0.245245 2.029772 31 6 0 8.601835 0.476147 -0.084820 32 1 0 9.618541 0.685597 -0.378474 33 6 0 0.854555 3.026191 -0.408191 34 6 0 0.449660 3.682438 -1.739918 35 1 0 1.940340 2.929778 -0.372875 36 1 0 0.575043 3.686095 0.420792 37 1 0 0.924238 4.661660 -1.847271 38 1 0 0.755067 3.061741 -2.585857 39 1 0 -0.632431 3.823562 -1.803492 40 6 0 4.849516 -1.988491 -2.274615 41 6 0 4.589900 -3.438255 -1.828879 42 1 0 5.923721 -1.799363 -2.270705 43 1 0 4.516151 -1.862835 -3.310876 44 1 0 5.102242 -4.142760 -2.489852 45 1 0 4.952784 -3.601143 -0.810994 46 1 0 3.523204 -3.676640 -1.844714 47 6 0 8.919170 0.239453 2.448092 48 6 0 10.412749 0.522939 2.279346 49 1 0 8.787715 -0.731847 2.940203 50 1 0 8.485349 0.976979 3.134223 51 1 0 10.918381 0.502759 3.247547 52 1 0 10.890653 -0.223952 1.639378 53 1 0 10.584424 1.507447 1.835475 54 6 0 -6.933612 -0.246128 -0.073383 55 6 0 -7.751202 0.863719 -0.141778 56 16 0 -7.823454 -1.707603 -0.471479 57 6 0 -9.091333 0.519001 -0.505765 58 6 0 -9.284604 -0.814686 -0.706485 59 1 0 -9.882152 1.252008 -0.607308 60 1 0 -10.193081 -1.326525 -0.984663 61 6 0 -7.354684 2.279223 0.201577 62 6 0 -7.923090 2.745998 1.553388 63 1 0 -7.708890 2.948230 -0.590795 64 1 0 -6.268146 2.371833 0.219582 65 1 0 -7.631502 3.779711 1.758961 66 1 0 -9.014987 2.695086 1.566594 67 1 0 -7.550628 2.118845 2.367123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438896 0.0270273 0.0261425 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4973150790 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81433009 A.U. after 7 cycles Convg = 0.6411D-08 -V/T = 2.0025 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000499 0.000001977 -0.000000044 2 6 0.000000344 0.000000440 -0.000000453 3 6 -0.000001118 0.000001579 0.000004582 4 6 0.000001037 0.000005776 -0.000010470 5 16 0.000001166 -0.000002329 0.000003038 6 1 0.000001087 -0.000001073 -0.000001341 7 6 0.000000784 -0.000000043 -0.000000671 8 6 0.000000113 0.000001234 -0.000000125 9 1 0.000000618 0.000000787 -0.000000070 10 1 0.000000070 -0.000000425 -0.000000202 11 1 0.000000491 0.000000224 -0.000000143 12 1 0.000000505 0.000000134 -0.000000348 13 1 0.000000344 0.000000006 -0.000000041 14 6 0.000000191 0.000000855 -0.000000592 15 6 -0.000000460 0.000000856 0.000000096 16 16 -0.000000868 -0.000001864 0.000001207 17 6 0.000002183 0.000000132 -0.000000322 18 1 0.000000100 0.000000265 -0.000000410 19 6 0.000000957 -0.000001159 -0.000000009 20 6 -0.000002407 0.000001779 0.000000097 21 6 0.000000998 -0.000000189 0.000000153 22 16 0.000000131 -0.000000831 0.000000977 23 6 -0.000002769 -0.000001282 -0.000001165 24 1 -0.000000234 -0.000000509 0.000000023 25 6 0.000000608 -0.000000423 0.000001123 26 6 -0.000000449 -0.000001411 0.000000813 27 6 0.000000260 -0.000000704 0.000000263 28 16 -0.000000452 0.000000103 0.000001180 29 6 -0.000000206 -0.000000284 0.000001526 30 1 0.000000001 -0.000000618 0.000000810 31 6 -0.000000421 -0.000002027 0.000000270 32 1 -0.000000388 -0.000001094 0.000000931 33 6 -0.000000911 0.000000740 0.000000234 34 6 -0.000000577 -0.000000676 -0.000000073 35 1 -0.000000336 0.000000448 0.000000277 36 1 -0.000000185 -0.000000380 -0.000000089 37 1 -0.000000549 -0.000000129 0.000000128 38 1 -0.000000433 0.000000144 -0.000000255 39 1 -0.000000250 0.000000136 -0.000000305 40 6 0.000001232 -0.000000107 -0.000002000 41 6 -0.000000412 -0.000000449 0.000002478 42 1 -0.000000683 -0.000000206 0.000000828 43 1 -0.000001034 -0.000000412 0.000000498 44 1 -0.000000546 -0.000000580 0.000000509 45 1 -0.000000143 -0.000000905 -0.000000218 46 1 -0.000000495 -0.000000574 0.000000089 47 6 -0.000000418 -0.000000885 0.000000261 48 6 0.000000039 -0.000000831 0.000001271 49 1 -0.000000017 -0.000001490 0.000001148 50 1 0.000000104 -0.000001062 0.000000622 51 1 0.000000006 -0.000001352 0.000001207 52 1 -0.000000208 -0.000001315 0.000001046 53 1 -0.000000072 -0.000001284 0.000001139 54 6 0.000000292 -0.000001964 0.000000478 55 6 0.000000128 0.000000558 0.000001777 56 16 -0.000004351 0.000000662 0.000001228 57 6 0.000000243 -0.000000178 -0.000000989 58 6 0.000003837 0.000003747 -0.000001408 59 1 -0.000000148 0.000001399 -0.000000690 60 1 0.000000444 0.000000546 -0.000002113 61 6 -0.000000230 0.000003854 -0.000006179 62 6 0.000001360 -0.000004571 0.000001674 63 1 -0.000000293 0.000000517 -0.000000597 64 1 0.000001529 0.000001945 0.000000217 65 1 0.000000923 0.000001353 0.000000298 66 1 -0.000000893 0.000002187 -0.000001766 67 1 0.000001334 0.000001230 -0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010470 RMS 0.000001515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005169 RMS 0.000000838 Search for a local minimum. Step number 30 out of a maximum of 377 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 21 23 24 25 26 28 27 29 30 Trust test= 2.54D+00 RLast= 3.83D-03 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00051 0.00068 0.00248 0.00252 0.00253 Eigenvalues --- 0.00281 0.00302 0.00376 0.00474 0.00610 Eigenvalues --- 0.00637 0.00703 0.01233 0.01266 0.01410 Eigenvalues --- 0.01429 0.01438 0.01446 0.01482 0.01519 Eigenvalues --- 0.01657 0.01673 0.01683 0.01714 0.01762 Eigenvalues --- 0.01793 0.01855 0.01983 0.02027 0.02074 Eigenvalues --- 0.02088 0.02095 0.02107 0.02139 0.02157 Eigenvalues --- 0.02204 0.02247 0.02293 0.02604 0.02805 Eigenvalues --- 0.03724 0.03739 0.03770 0.03865 0.04008 Eigenvalues --- 0.04034 0.04048 0.04248 0.04396 0.05335 Eigenvalues --- 0.05350 0.05369 0.05373 0.05420 0.05420 Eigenvalues --- 0.05424 0.05452 0.05473 0.05491 0.05492 Eigenvalues --- 0.05539 0.05571 0.05723 0.05823 0.09202 Eigenvalues --- 0.09393 0.09396 0.09530 0.09847 0.12778 Eigenvalues --- 0.12865 0.12889 0.12947 0.13168 0.13846 Eigenvalues --- 0.15207 0.15785 0.15910 0.15950 0.15970 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16008 0.16011 0.16019 0.16027 0.16103 Eigenvalues --- 0.16154 0.20681 0.20806 0.21954 0.21973 Eigenvalues --- 0.21998 0.22064 0.22837 0.23475 0.23522 Eigenvalues --- 0.23557 0.23617 0.23807 0.24066 0.24293 Eigenvalues --- 0.24493 0.24888 0.24946 0.24976 0.24980 Eigenvalues --- 0.24987 0.25018 0.25057 0.25110 0.25177 Eigenvalues --- 0.25467 0.25658 0.26245 0.26800 0.28631 Eigenvalues --- 0.28651 0.28669 0.28793 0.29427 0.29492 Eigenvalues --- 0.29500 0.29616 0.29732 0.30025 0.30135 Eigenvalues --- 0.30825 0.31306 0.31339 0.31389 0.31402 Eigenvalues --- 0.31458 0.31724 0.31873 0.31902 0.31973 Eigenvalues --- 0.32558 0.33022 0.34044 0.34045 0.34132 Eigenvalues --- 0.34161 0.34164 0.34165 0.34408 0.34409 Eigenvalues --- 0.34411 0.34413 0.34419 0.34430 0.34455 Eigenvalues --- 0.34459 0.34491 0.34494 0.34508 0.34531 Eigenvalues --- 0.34584 0.34749 0.34774 0.34988 0.35298 Eigenvalues --- 0.35596 0.35604 0.35615 0.35692 0.36146 Eigenvalues --- 0.36772 0.36940 0.37089 0.37307 0.39315 Eigenvalues --- 0.39851 0.40095 0.40305 0.40450 0.43126 Eigenvalues --- 0.46588 0.46698 0.46877 0.47473 0.49022 Eigenvalues --- 0.49339 0.49527 0.50625 0.51521 0.54300 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.03094. Iteration 1 RMS(Cart)= 0.00018857 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00000 0.00000 0.00000 0.00000 2.60977 R2 3.31803 0.00000 0.00000 0.00000 0.00000 3.31804 R3 2.75074 0.00000 0.00000 0.00000 0.00000 2.75074 R4 2.69358 0.00000 0.00000 0.00000 0.00000 2.69358 R5 2.85172 0.00000 0.00000 0.00000 0.00000 2.85172 R6 2.59357 0.00000 0.00000 0.00001 0.00001 2.59358 R7 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R8 3.30542 0.00000 0.00000 -0.00001 -0.00001 3.30541 R9 2.75600 0.00000 0.00000 0.00000 0.00000 2.75599 R10 2.90772 0.00000 0.00000 0.00000 0.00000 2.90772 R11 2.07035 0.00000 0.00000 0.00000 0.00000 2.07034 R12 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R13 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59613 0.00000 0.00000 0.00000 0.00000 2.59614 R17 3.30592 0.00000 0.00000 0.00000 0.00000 3.30592 R18 2.69291 0.00000 0.00000 0.00000 0.00000 2.69291 R19 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R20 3.31822 0.00000 0.00000 0.00000 0.00000 3.31822 R21 2.60829 0.00000 0.00000 0.00000 0.00000 2.60829 R22 2.85306 0.00000 0.00000 0.00000 0.00000 2.85306 R23 2.75562 0.00000 0.00000 0.00000 0.00000 2.75562 R24 2.59361 0.00000 0.00000 0.00000 0.00000 2.59361 R25 3.30763 0.00000 0.00000 0.00000 0.00000 3.30763 R26 2.69503 0.00000 0.00000 0.00000 0.00000 2.69502 R27 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R28 3.31674 0.00000 0.00000 0.00000 0.00000 3.31674 R29 2.60657 0.00000 0.00000 0.00000 0.00000 2.60657 R30 2.85287 0.00000 0.00000 0.00000 0.00000 2.85287 R31 2.75839 0.00000 0.00000 0.00000 0.00000 2.75839 R32 2.59168 0.00000 0.00000 0.00000 0.00000 2.59167 R33 3.31466 0.00000 0.00000 0.00000 0.00000 3.31466 R34 2.70306 0.00000 0.00000 0.00000 0.00000 2.70306 R35 2.04722 0.00000 0.00000 0.00000 0.00000 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-0.00002 -1.08530 D141 -3.13545 0.00000 0.00000 -0.00004 -0.00004 -3.13549 D142 -0.05932 0.00000 0.00000 0.00001 0.00000 -0.05932 D143 0.00762 0.00000 0.00000 -0.00003 -0.00003 0.00759 D144 3.08374 0.00000 0.00000 0.00002 0.00001 3.08376 D145 3.13200 0.00000 0.00000 0.00005 0.00005 3.13205 D146 -0.01085 0.00000 0.00000 0.00005 0.00004 -0.01081 D147 0.00095 0.00000 0.00000 0.00000 -0.00001 0.00095 D148 3.13708 0.00000 0.00000 0.00002 0.00002 3.13709 D149 -3.07816 0.00000 0.00000 -0.00005 -0.00005 -3.07821 D150 0.05796 0.00000 0.00000 -0.00003 -0.00003 0.05794 D151 -1.83073 0.00000 0.00002 -0.00021 -0.00020 -1.83093 D152 2.33217 0.00000 0.00002 -0.00021 -0.00019 2.33198 D153 0.30230 0.00000 0.00002 -0.00021 -0.00019 0.30210 D154 1.23925 0.00000 0.00001 -0.00016 -0.00015 1.23910 D155 -0.88103 0.00000 0.00002 -0.00016 -0.00015 -0.88118 D156 -2.91090 0.00000 0.00002 -0.00016 -0.00015 -2.91105 D157 0.01139 0.00000 0.00000 -0.00005 -0.00005 0.01135 D158 -3.13786 0.00000 0.00000 -0.00001 -0.00002 -3.13787 D159 -0.00923 0.00000 0.00000 0.00004 0.00004 -0.00919 D160 3.14081 0.00000 0.00000 0.00000 0.00000 3.14082 D161 3.13783 0.00000 0.00000 0.00002 0.00002 3.13785 D162 0.00469 0.00000 0.00000 -0.00002 -0.00002 0.00467 D163 -3.12280 0.00000 0.00001 0.00004 0.00005 -3.12275 D164 -1.02601 0.00000 0.00001 0.00004 0.00005 -1.02596 D165 1.06686 0.00000 0.00001 0.00004 0.00004 1.06691 D166 -1.00703 0.00000 0.00001 0.00005 0.00005 -1.00698 D167 1.08976 0.00000 0.00001 0.00005 0.00005 1.08981 D168 -3.10055 0.00000 0.00000 0.00004 0.00005 -3.10050 D169 1.01702 0.00000 0.00001 0.00005 0.00006 1.01707 D170 3.11381 0.00000 0.00001 0.00005 0.00005 3.11386 D171 -1.07650 0.00000 0.00001 0.00004 0.00005 -1.07645 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.237131D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.381 -DE/DX = 0.0 ! ! R2 R(1,5) 1.7558 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4556 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4254 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3725 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.7492 -DE/DX = 0.0 ! ! R9 R(4,54) 1.4584 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5387 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0956 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0921 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0935 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0932 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0927 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3738 -DE/DX = 0.0 ! ! R17 R(14,16) 1.7494 -DE/DX = 0.0 ! ! R18 R(15,17) 1.425 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0831 -DE/DX = 0.0 ! ! R20 R(16,19) 1.7559 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3802 -DE/DX = 0.0 ! ! R22 R(17,33) 1.5098 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4582 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3725 -DE/DX = 0.0 ! ! R25 R(20,22) 1.7503 -DE/DX = 0.0 ! ! R26 R(21,23) 1.4261 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0832 -DE/DX = 0.0 ! ! R28 R(22,25) 1.7551 -DE/DX = 0.0 ! ! R29 R(23,25) 1.3793 -DE/DX = 0.0 ! ! R30 R(23,40) 1.5097 -DE/DX = 0.0 ! ! R31 R(25,26) 1.4597 -DE/DX = 0.0 ! ! R32 R(26,27) 1.3715 -DE/DX = 0.0 ! ! R33 R(26,28) 1.754 -DE/DX = 0.0 ! ! R34 R(27,29) 1.4304 -DE/DX = 0.0 ! ! R35 R(27,30) 1.0833 -DE/DX = 0.0 ! ! R36 R(28,31) 1.7339 -DE/DX = 0.0 ! ! R37 R(29,31) 1.3676 -DE/DX = 0.0 ! ! R38 R(29,47) 1.5108 -DE/DX = 0.0 ! ! R39 R(31,32) 1.0788 -DE/DX = 0.0 ! ! R40 R(33,34) 1.5389 -DE/DX = 0.0 ! ! R41 R(33,35) 1.0906 -DE/DX = 0.0 ! ! R42 R(33,36) 1.0958 -DE/DX = 0.0 ! ! R43 R(34,37) 1.0934 -DE/DX = 0.0 ! ! R44 R(34,38) 1.0928 -DE/DX = 0.0 ! ! R45 R(34,39) 1.0931 -DE/DX = 0.0 ! ! R46 R(40,41) 1.5388 -DE/DX = 0.0 ! ! R47 R(40,42) 1.0907 -DE/DX = 0.0 ! ! R48 R(40,43) 1.0958 -DE/DX = 0.0 ! ! R49 R(41,44) 1.0935 -DE/DX = 0.0 ! ! R50 R(41,45) 1.0928 -DE/DX = 0.0 ! ! R51 R(41,46) 1.0931 -DE/DX = 0.0 ! ! R52 R(47,48) 1.5296 -DE/DX = 0.0 ! ! R53 R(47,49) 1.0968 -DE/DX = 0.0 ! ! R54 R(47,50) 1.0968 -DE/DX = 0.0 ! ! R55 R(48,51) 1.0925 -DE/DX = 0.0 ! ! R56 R(48,52) 1.0935 -DE/DX = 0.0 ! ! R57 R(48,53) 1.0935 -DE/DX = 0.0 ! ! R58 R(54,55) 1.3802 -DE/DX = 0.0 ! ! R59 R(54,56) 1.7568 -DE/DX = 0.0 ! ! R60 R(55,57) 1.4308 -DE/DX = 0.0 ! ! R61 R(55,61) 1.5096 -DE/DX = 0.0 ! ! R62 R(56,58) 1.7284 -DE/DX = 0.0 ! ! R63 R(57,58) 1.3625 -DE/DX = 0.0 ! ! R64 R(57,59) 1.0831 -DE/DX = 0.0 ! ! R65 R(58,60) 1.0792 -DE/DX = 0.0 ! ! R66 R(61,62) 1.5389 -DE/DX = 0.0 ! ! R67 R(61,63) 1.0958 -DE/DX = 0.0 ! ! R68 R(61,64) 1.0906 -DE/DX = 0.0 ! ! R69 R(62,65) 1.0935 -DE/DX = 0.0 ! ! R70 R(62,66) 1.0932 -DE/DX = 0.0 ! ! R71 R(62,67) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9101 -DE/DX = 0.0 ! ! A2 A(2,1,14) 130.946 -DE/DX = 0.0 ! ! A3 A(5,1,14) 118.1383 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.0493 -DE/DX = 0.0 ! ! A5 A(1,2,7) 125.8977 -DE/DX = 0.0 ! ! A6 A(3,2,7) 122.0178 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.041 -DE/DX = 0.0 ! ! A8 A(2,3,6) 122.9004 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.0179 -DE/DX = 0.0 ! ! A10 A(3,4,5) 109.7842 -DE/DX = 0.0 ! ! A11 A(3,4,54) 127.8694 -DE/DX = 0.0 ! ! A12 A(5,4,54) 122.2162 -DE/DX = 0.0 ! ! A13 A(1,5,4) 92.1762 -DE/DX = 0.0 ! ! A14 A(2,7,8) 113.5368 -DE/DX = 0.0 ! ! A15 A(2,7,9) 108.2846 -DE/DX = 0.0 ! ! A16 A(2,7,10) 109.8496 -DE/DX = 0.0 ! ! A17 A(8,7,9) 108.9527 -DE/DX = 0.0 ! ! A18 A(8,7,10) 109.5559 -DE/DX = 0.0 ! ! A19 A(9,7,10) 106.4026 -DE/DX = 0.0 ! ! A20 A(7,8,11) 110.6338 -DE/DX = 0.0 ! ! A21 A(7,8,12) 111.2381 -DE/DX = 0.0 ! ! A22 A(7,8,13) 111.1419 -DE/DX = 0.0 ! ! A23 A(11,8,12) 107.9968 -DE/DX = 0.0 ! ! A24 A(11,8,13) 108.0033 -DE/DX = 0.0 ! ! A25 A(12,8,13) 107.6864 -DE/DX = 0.0 ! ! A26 A(1,14,15) 127.8456 -DE/DX = 0.0 ! ! A27 A(1,14,16) 122.3344 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.738 -DE/DX = 0.0 ! ! A29 A(14,15,17) 115.0383 -DE/DX = 0.0 ! ! A30 A(14,15,18) 122.0373 -DE/DX = 0.0 ! ! A31 A(17,15,18) 122.9167 -DE/DX = 0.0 ! ! A32 A(14,16,19) 92.2016 -DE/DX = 0.0 ! ! A33 A(15,17,19) 112.093 -DE/DX = 0.0 ! ! A34 A(15,17,33) 122.0117 -DE/DX = 0.0 ! ! A35 A(19,17,33) 125.8248 -DE/DX = 0.0 ! ! A36 A(16,19,17) 110.9277 -DE/DX = 0.0 ! ! A37 A(16,19,20) 118.0422 -DE/DX = 0.0 ! ! A38 A(17,19,20) 131.0296 -DE/DX = 0.0 ! ! A39 A(19,20,21) 127.7449 -DE/DX = 0.0 ! ! A40 A(19,20,22) 122.369 -DE/DX = 0.0 ! ! A41 A(21,20,22) 109.7725 -DE/DX = 0.0 ! ! A42 A(20,21,23) 115.0099 -DE/DX = 0.0 ! ! A43 A(20,21,24) 121.9977 -DE/DX = 0.0 ! ! A44 A(23,21,24) 122.9864 -DE/DX = 0.0 ! ! A45 A(20,22,25) 92.1499 -DE/DX = 0.0 ! ! A46 A(21,23,25) 112.0655 -DE/DX = 0.0 ! ! A47 A(21,23,40) 122.0999 -DE/DX = 0.0 ! ! A48 A(25,23,40) 125.7679 -DE/DX = 0.0 ! ! A49 A(22,25,23) 110.9991 -DE/DX = 0.0 ! ! A50 A(22,25,26) 118.2435 -DE/DX = 0.0 ! ! A51 A(23,25,26) 130.7552 -DE/DX = 0.0 ! ! A52 A(25,26,27) 128.0149 -DE/DX = 0.0 ! ! A53 A(25,26,28) 121.9919 -DE/DX = 0.0 ! ! A54 A(27,26,28) 109.8767 -DE/DX = 0.0 ! ! A55 A(26,27,29) 114.5854 -DE/DX = 0.0 ! ! A56 A(26,27,30) 122.1063 -DE/DX = 0.0 ! ! A57 A(29,27,30) 123.2962 -DE/DX = 0.0 ! ! A58 A(26,28,31) 91.6074 -DE/DX = 0.0 ! ! A59 A(27,29,31) 111.4271 -DE/DX = 0.0 ! ! A60 A(27,29,47) 122.7293 -DE/DX = 0.0 ! ! A61 A(31,29,47) 125.8409 -DE/DX = 0.0 ! ! A62 A(28,31,29) 112.4896 -DE/DX = 0.0 ! ! A63 A(28,31,32) 119.1735 -DE/DX = 0.0 ! ! A64 A(29,31,32) 128.335 -DE/DX = 0.0 ! ! A65 A(17,33,34) 112.7574 -DE/DX = 0.0 ! ! A66 A(17,33,35) 110.1288 -DE/DX = 0.0 ! ! A67 A(17,33,36) 108.8918 -DE/DX = 0.0 ! ! A68 A(34,33,35) 109.1272 -DE/DX = 0.0 ! ! A69 A(34,33,36) 109.3143 -DE/DX = 0.0 ! ! A70 A(35,33,36) 106.4201 -DE/DX = 0.0 ! ! A71 A(33,34,37) 110.6506 -DE/DX = 0.0 ! ! A72 A(33,34,38) 110.7422 -DE/DX = 0.0 ! ! A73 A(33,34,39) 111.4599 -DE/DX = 0.0 ! ! A74 A(37,34,38) 108.1415 -DE/DX = 0.0 ! ! A75 A(37,34,39) 107.958 -DE/DX = 0.0 ! ! A76 A(38,34,39) 107.7565 -DE/DX = 0.0 ! ! A77 A(23,40,41) 112.7606 -DE/DX = 0.0 ! ! A78 A(23,40,42) 110.0325 -DE/DX = 0.0 ! ! A79 A(23,40,43) 108.9175 -DE/DX = 0.0 ! ! A80 A(41,40,42) 109.1766 -DE/DX = 0.0 ! ! A81 A(41,40,43) 109.3076 -DE/DX = 0.0 ! ! A82 A(42,40,43) 106.4465 -DE/DX = 0.0 ! ! A83 A(40,41,44) 110.6622 -DE/DX = 0.0 ! ! A84 A(40,41,45) 110.7444 -DE/DX = 0.0 ! ! A85 A(40,41,46) 111.4629 -DE/DX = 0.0 ! ! A86 A(44,41,45) 108.1433 -DE/DX = 0.0 ! ! A87 A(44,41,46) 107.9361 -DE/DX = 0.0 ! ! A88 A(45,41,46) 107.759 -DE/DX = 0.0 ! ! A89 A(29,47,48) 115.3228 -DE/DX = 0.0 ! ! A90 A(29,47,49) 108.4962 -DE/DX = 0.0 ! ! A91 A(29,47,50) 108.441 -DE/DX = 0.0 ! ! A92 A(48,47,49) 109.3096 -DE/DX = 0.0 ! ! A93 A(48,47,50) 109.3063 -DE/DX = 0.0 ! ! A94 A(49,47,50) 105.5107 -DE/DX = 0.0 ! ! A95 A(47,48,51) 110.5328 -DE/DX = 0.0 ! ! A96 A(47,48,52) 111.3904 -DE/DX = 0.0 ! ! A97 A(47,48,53) 111.4041 -DE/DX = 0.0 ! ! A98 A(51,48,52) 107.6845 -DE/DX = 0.0 ! ! A99 A(51,48,53) 107.6808 -DE/DX = 0.0 ! ! A100 A(52,48,53) 107.9848 -DE/DX = 0.0 ! ! A101 A(4,54,55) 131.0552 -DE/DX = 0.0 ! ! A102 A(4,54,56) 117.9866 -DE/DX = 0.0 ! ! A103 A(55,54,56) 110.9581 -DE/DX = 0.0 ! ! A104 A(54,55,57) 111.9442 -DE/DX = 0.0 ! ! A105 A(54,55,61) 125.9555 -DE/DX = 0.0 ! ! A106 A(57,55,61) 121.9915 -DE/DX = 0.0 ! ! A107 A(54,56,58) 91.6753 -DE/DX = 0.0 ! ! A108 A(55,57,58) 113.9642 -DE/DX = 0.0 ! ! A109 A(55,57,59) 123.0032 -DE/DX = 0.0 ! ! A110 A(58,57,59) 123.0317 -DE/DX = 0.0 ! ! A111 A(56,58,57) 111.4531 -DE/DX = 0.0 ! ! A112 A(56,58,60) 120.1098 -DE/DX = 0.0 ! ! A113 A(57,58,60) 128.4354 -DE/DX = 0.0 ! ! A114 A(55,61,62) 112.7797 -DE/DX = 0.0 ! ! A115 A(55,61,63) 108.8497 -DE/DX = 0.0 ! ! A116 A(55,61,64) 110.1858 -DE/DX = 0.0 ! ! A117 A(62,61,63) 109.3048 -DE/DX = 0.0 ! ! A118 A(62,61,64) 109.1296 -DE/DX = 0.0 ! ! A119 A(63,61,64) 106.3862 -DE/DX = 0.0 ! ! A120 A(61,62,65) 110.6928 -DE/DX = 0.0 ! ! A121 A(61,62,66) 111.4325 -DE/DX = 0.0 ! ! A122 A(61,62,67) 110.7403 -DE/DX = 0.0 ! ! A123 A(65,62,66) 107.9441 -DE/DX = 0.0 ! ! A124 A(65,62,67) 108.1576 -DE/DX = 0.0 ! ! A125 A(66,62,67) 107.741 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.0753 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -178.9414 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 178.0256 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 0.1595 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 1.6778 -DE/DX = 0.0 ! ! D6 D(14,1,5,4) -177.552 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -137.3982 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 46.242 -DE/DX = 0.0 ! ! D9 D(5,1,14,15) 41.6493 -DE/DX = 0.0 ! ! D10 D(5,1,14,16) -134.7105 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.3466 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -178.066 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 177.6147 -DE/DX = 0.0 ! ! D14 D(7,2,3,6) -0.1047 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) -104.5192 -DE/DX = 0.0 ! ! D16 D(1,2,7,9) 134.3482 -DE/DX = 0.0 ! ! D17 D(1,2,7,10) 18.5332 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) 77.8136 -DE/DX = 0.0 ! ! D19 D(3,2,7,9) -43.3191 -DE/DX = 0.0 ! ! D20 D(3,2,7,10) -159.1341 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 1.5932 -DE/DX = 0.0 ! ! D22 D(2,3,4,54) 177.4714 -DE/DX = 0.0 ! ! D23 D(6,3,4,5) 179.3349 -DE/DX = 0.0 ! ! D24 D(6,3,4,54) -4.7869 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) -1.8384 -DE/DX = 0.0 ! ! D26 D(54,4,5,1) -177.9929 -DE/DX = 0.0 ! ! D27 D(3,4,54,55) 133.4091 -DE/DX = 0.0 ! ! D28 D(3,4,54,56) -46.6801 -DE/DX = 0.0 ! ! D29 D(5,4,54,55) -51.1761 -DE/DX = 0.0 ! ! D30 D(5,4,54,56) 128.7347 -DE/DX = 0.0 ! ! D31 D(2,7,8,11) -178.2147 -DE/DX = 0.0 ! ! D32 D(2,7,8,12) -58.1791 -DE/DX = 0.0 ! ! D33 D(2,7,8,13) 61.8047 -DE/DX = 0.0 ! ! D34 D(9,7,8,11) -57.4575 -DE/DX = 0.0 ! ! D35 D(9,7,8,12) 62.5781 -DE/DX = 0.0 ! ! D36 D(9,7,8,13) -177.438 -DE/DX = 0.0 ! ! D37 D(10,7,8,11) 58.5718 -DE/DX = 0.0 ! ! D38 D(10,7,8,12) 178.6074 -DE/DX = 0.0 ! ! D39 D(10,7,8,13) -61.4087 -DE/DX = 0.0 ! ! D40 D(1,14,15,17) -177.0868 -DE/DX = 0.0 ! ! D41 D(1,14,15,18) 3.8939 -DE/DX = 0.0 ! ! D42 D(16,14,15,17) -0.3541 -DE/DX = 0.0 ! ! D43 D(16,14,15,18) -179.3735 -DE/DX = 0.0 ! ! D44 D(1,14,16,19) 177.291 -DE/DX = 0.0 ! ! D45 D(15,14,16,19) 0.3444 -DE/DX = 0.0 ! ! D46 D(14,15,17,19) 0.1651 -DE/DX = 0.0 ! ! D47 D(14,15,17,33) 177.28 -DE/DX = 0.0 ! ! D48 D(18,15,17,19) 179.1748 -DE/DX = 0.0 ! ! D49 D(18,15,17,33) -3.7103 -DE/DX = 0.0 ! ! D50 D(14,16,19,17) -0.259 -DE/DX = 0.0 ! ! D51 D(14,16,19,20) 179.5046 -DE/DX = 0.0 ! ! D52 D(15,17,19,16) 0.1062 -DE/DX = 0.0 ! ! D53 D(15,17,19,20) -179.6171 -DE/DX = 0.0 ! ! D54 D(33,17,19,16) -176.8764 -DE/DX = 0.0 ! ! D55 D(33,17,19,20) 3.4002 -DE/DX = 0.0 ! ! D56 D(15,17,33,34) -70.4313 -DE/DX = 0.0 ! ! D57 D(15,17,33,35) 167.4149 -DE/DX = 0.0 ! ! D58 D(15,17,33,36) 51.0787 -DE/DX = 0.0 ! ! D59 D(19,17,33,34) 106.2712 -DE/DX = 0.0 ! ! D60 D(19,17,33,35) -15.8825 -DE/DX = 0.0 ! ! D61 D(19,17,33,36) -132.2187 -DE/DX = 0.0 ! ! D62 D(16,19,20,21) 47.5294 -DE/DX = 0.0 ! ! D63 D(16,19,20,22) -128.187 -DE/DX = 0.0 ! ! D64 D(17,19,20,21) -132.7633 -DE/DX = 0.0 ! ! D65 D(17,19,20,22) 51.5202 -DE/DX = 0.0 ! ! D66 D(19,20,21,23) -176.6654 -DE/DX = 0.0 ! ! D67 D(19,20,21,24) 4.1999 -DE/DX = 0.0 ! ! D68 D(22,20,21,23) -0.5093 -DE/DX = 0.0 ! ! D69 D(22,20,21,24) -179.644 -DE/DX = 0.0 ! ! D70 D(19,20,22,25) 176.929 -DE/DX = 0.0 ! ! D71 D(21,20,22,25) 0.5274 -DE/DX = 0.0 ! ! D72 D(20,21,23,25) 0.1938 -DE/DX = 0.0 ! ! D73 D(20,21,23,40) 177.3819 -DE/DX = 0.0 ! ! D74 D(24,21,23,25) 179.3189 -DE/DX = 0.0 ! ! D75 D(24,21,23,40) -3.493 -DE/DX = 0.0 ! ! D76 D(20,22,25,23) -0.4292 -DE/DX = 0.0 ! ! D77 D(20,22,25,26) 179.0858 -DE/DX = 0.0 ! ! D78 D(21,23,25,22) 0.2191 -DE/DX = 0.0 ! ! D79 D(21,23,25,26) -179.2169 -DE/DX = 0.0 ! ! D80 D(40,23,25,22) -176.8451 -DE/DX = 0.0 ! ! D81 D(40,23,25,26) 3.7189 -DE/DX = 0.0 ! ! D82 D(21,23,40,41) -70.8647 -DE/DX = 0.0 ! ! D83 D(21,23,40,42) 166.9856 -DE/DX = 0.0 ! ! D84 D(21,23,40,43) 50.657 -DE/DX = 0.0 ! ! D85 D(25,23,40,41) 105.9232 -DE/DX = 0.0 ! ! D86 D(25,23,40,42) -16.2265 -DE/DX = 0.0 ! ! D87 D(25,23,40,43) -132.5551 -DE/DX = 0.0 ! ! D88 D(22,25,26,27) 50.3932 -DE/DX = 0.0 ! ! D89 D(22,25,26,28) -125.2718 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -130.2046 -DE/DX = 0.0 ! ! D91 D(23,25,26,28) 54.1305 -DE/DX = 0.0 ! ! D92 D(25,26,27,29) -177.0978 -DE/DX = 0.0 ! ! D93 D(25,26,27,30) 4.1301 -DE/DX = 0.0 ! ! D94 D(28,26,27,29) -1.0066 -DE/DX = 0.0 ! ! D95 D(28,26,27,30) -179.7788 -DE/DX = 0.0 ! ! D96 D(25,26,28,31) 177.47 -DE/DX = 0.0 ! ! D97 D(27,26,28,31) 1.1007 -DE/DX = 0.0 ! ! D98 D(26,27,29,31) 0.308 -DE/DX = 0.0 ! ! D99 D(26,27,29,47) -179.1278 -DE/DX = 0.0 ! ! D100 D(30,27,29,31) 179.0637 -DE/DX = 0.0 ! ! D101 D(30,27,29,47) -0.3722 -DE/DX = 0.0 ! ! D102 D(26,28,31,29) -0.9601 -DE/DX = 0.0 ! ! D103 D(26,28,31,32) 178.584 -DE/DX = 0.0 ! ! D104 D(27,29,31,28) 0.5604 -DE/DX = 0.0 ! ! D105 D(27,29,31,32) -178.9321 -DE/DX = 0.0 ! ! D106 D(47,29,31,28) 179.975 -DE/DX = 0.0 ! ! D107 D(47,29,31,32) 0.4825 -DE/DX = 0.0 ! ! D108 D(27,29,47,48) 179.1718 -DE/DX = 0.0 ! ! D109 D(27,29,47,49) 56.2126 -DE/DX = 0.0 ! ! D110 D(27,29,47,50) -57.9165 -DE/DX = 0.0 ! ! D111 D(31,29,47,48) -0.1804 -DE/DX = 0.0 ! ! D112 D(31,29,47,49) -123.1396 -DE/DX = 0.0 ! ! D113 D(31,29,47,50) 122.7313 -DE/DX = 0.0 ! ! D114 D(17,33,34,37) 179.0405 -DE/DX = 0.0 ! ! D115 D(17,33,34,38) -61.0563 -DE/DX = 0.0 ! ! D116 D(17,33,34,39) 58.8957 -DE/DX = 0.0 ! ! D117 D(35,33,34,37) -58.2436 -DE/DX = 0.0 ! ! D118 D(35,33,34,38) 61.6596 -DE/DX = 0.0 ! ! D119 D(35,33,34,39) -178.3884 -DE/DX = 0.0 ! ! D120 D(36,33,34,37) 57.7703 -DE/DX = 0.0 ! ! D121 D(36,33,34,38) 177.6735 -DE/DX = 0.0 ! ! D122 D(36,33,34,39) -62.3746 -DE/DX = 0.0 ! ! D123 D(23,40,41,44) 178.9993 -DE/DX = 0.0 ! ! D124 D(23,40,41,45) -61.0862 -DE/DX = 0.0 ! ! D125 D(23,40,41,46) 58.8725 -DE/DX = 0.0 ! ! D126 D(42,40,41,44) -58.3703 -DE/DX = 0.0 ! ! D127 D(42,40,41,45) 61.5441 -DE/DX = 0.0 ! ! D128 D(42,40,41,46) -178.4972 -DE/DX = 0.0 ! ! D129 D(43,40,41,44) 57.699 -DE/DX = 0.0 ! ! D130 D(43,40,41,45) 177.6134 -DE/DX = 0.0 ! ! D131 D(43,40,41,46) -62.4279 -DE/DX = 0.0 ! ! D132 D(29,47,48,51) 179.9483 -DE/DX = 0.0 ! ! D133 D(29,47,48,52) -60.3762 -DE/DX = 0.0 ! ! D134 D(29,47,48,53) 60.2685 -DE/DX = 0.0 ! ! D135 D(49,47,48,51) -57.5257 -DE/DX = 0.0 ! ! D136 D(49,47,48,52) 62.1498 -DE/DX = 0.0 ! ! D137 D(49,47,48,53) -177.2056 -DE/DX = 0.0 ! ! D138 D(50,47,48,51) 57.4978 -DE/DX = 0.0 ! ! D139 D(50,47,48,52) 177.1733 -DE/DX = 0.0 ! ! D140 D(50,47,48,53) -62.1821 -DE/DX = 0.0 ! ! D141 D(4,54,55,57) -179.648 -DE/DX = 0.0 ! ! D142 D(4,54,55,61) -3.399 -DE/DX = 0.0 ! ! D143 D(56,54,55,57) 0.4364 -DE/DX = 0.0 ! ! D144 D(56,54,55,61) 176.6854 -DE/DX = 0.0 ! ! D145 D(4,54,56,58) 179.4503 -DE/DX = 0.0 ! ! D146 D(55,54,56,58) -0.6217 -DE/DX = 0.0 ! ! D147 D(54,55,57,58) 0.0546 -DE/DX = 0.0 ! ! D148 D(54,55,57,59) 179.7412 -DE/DX = 0.0 ! ! D149 D(61,55,57,58) -176.3656 -DE/DX = 0.0 ! ! D150 D(61,55,57,59) 3.321 -DE/DX = 0.0 ! ! D151 D(54,55,61,62) -104.8934 -DE/DX = 0.0 ! ! D152 D(54,55,61,63) 133.6235 -DE/DX = 0.0 ! ! D153 D(54,55,61,64) 17.3204 -DE/DX = 0.0 ! ! D154 D(57,55,61,62) 71.0038 -DE/DX = 0.0 ! ! D155 D(57,55,61,63) -50.4793 -DE/DX = 0.0 ! ! D156 D(57,55,61,64) -166.7824 -DE/DX = 0.0 ! ! D157 D(54,56,58,57) 0.6528 -DE/DX = 0.0 ! ! D158 D(54,56,58,60) -179.7859 -DE/DX = 0.0 ! ! D159 D(55,57,58,56) -0.529 -DE/DX = 0.0 ! ! D160 D(55,57,58,60) 179.9554 -DE/DX = 0.0 ! ! D161 D(59,57,58,56) 179.7844 -DE/DX = 0.0 ! ! D162 D(59,57,58,60) 0.2689 -DE/DX = 0.0 ! ! D163 D(55,61,62,65) -178.9235 -DE/DX = 0.0 ! ! D164 D(55,61,62,66) -58.7861 -DE/DX = 0.0 ! ! D165 D(55,61,62,67) 61.1268 -DE/DX = 0.0 ! ! D166 D(63,61,62,65) -57.6987 -DE/DX = 0.0 ! ! D167 D(63,61,62,66) 62.4388 -DE/DX = 0.0 ! ! D168 D(63,61,62,67) -177.6484 -DE/DX = 0.0 ! ! D169 D(64,61,62,65) 58.2707 -DE/DX = 0.0 ! ! D170 D(64,61,62,66) 178.4081 -DE/DX = 0.0 ! ! D171 D(64,61,62,67) -61.679 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002969 -0.207665 0.376097 2 6 0 -3.513569 -1.195719 1.194803 3 6 0 -4.934216 -1.277643 1.112543 4 6 0 -5.519759 -0.375200 0.260267 5 16 0 -4.286633 0.593859 -0.514239 6 1 0 -5.518798 -1.971669 1.704127 7 6 0 -2.713732 -2.076938 2.122701 8 6 0 -2.527128 -3.511577 1.598695 9 1 0 -3.228486 -2.115220 3.089064 10 1 0 -1.736844 -1.626699 2.311282 11 1 0 -1.969960 -4.115812 2.319908 12 1 0 -3.490564 -3.997687 1.423614 13 1 0 -1.975762 -3.517992 0.655325 14 6 0 -1.636306 0.249576 0.171109 15 6 0 -1.187643 1.543587 0.063385 16 16 0 -0.304631 -0.859343 -0.068495 17 6 0 0.206256 1.678643 -0.200263 18 1 0 -1.848184 2.392960 0.187616 19 6 0 0.836729 0.454845 -0.299773 20 6 0 2.232618 0.114629 -0.549013 21 6 0 2.726939 -0.807442 -1.437346 22 16 0 3.545593 0.804334 0.380521 23 6 0 4.142854 -0.975213 -1.406849 24 1 0 2.083079 -1.351759 -2.117452 25 6 0 4.740910 -0.161772 -0.467054 26 6 0 6.145705 0.006433 -0.108014 27 6 0 6.706815 -0.020658 1.143110 28 16 0 7.370002 0.395282 -1.302400 29 6 0 8.112500 0.242629 1.170735 30 1 0 6.126283 -0.245245 2.029772 31 6 0 8.601835 0.476147 -0.084820 32 1 0 9.618541 0.685597 -0.378474 33 6 0 0.854555 3.026191 -0.408191 34 6 0 0.449660 3.682438 -1.739918 35 1 0 1.940340 2.929778 -0.372875 36 1 0 0.575043 3.686095 0.420792 37 1 0 0.924238 4.661660 -1.847271 38 1 0 0.755067 3.061741 -2.585857 39 1 0 -0.632431 3.823562 -1.803492 40 6 0 4.849516 -1.988491 -2.274615 41 6 0 4.589900 -3.438255 -1.828879 42 1 0 5.923721 -1.799363 -2.270705 43 1 0 4.516151 -1.862835 -3.310876 44 1 0 5.102242 -4.142760 -2.489852 45 1 0 4.952784 -3.601143 -0.810994 46 1 0 3.523204 -3.676640 -1.844714 47 6 0 8.919170 0.239453 2.448092 48 6 0 10.412749 0.522939 2.279346 49 1 0 8.787715 -0.731847 2.940203 50 1 0 8.485349 0.976979 3.134223 51 1 0 10.918381 0.502759 3.247547 52 1 0 10.890653 -0.223952 1.639378 53 1 0 10.584424 1.507447 1.835475 54 6 0 -6.933612 -0.246128 -0.073383 55 6 0 -7.751202 0.863719 -0.141778 56 16 0 -7.823454 -1.707603 -0.471479 57 6 0 -9.091333 0.519001 -0.505765 58 6 0 -9.284604 -0.814686 -0.706485 59 1 0 -9.882152 1.252008 -0.607308 60 1 0 -10.193081 -1.326525 -0.984663 61 6 0 -7.354684 2.279223 0.201577 62 6 0 -7.923090 2.745998 1.553388 63 1 0 -7.708890 2.948230 -0.590795 64 1 0 -6.268146 2.371833 0.219582 65 1 0 -7.631502 3.779711 1.758961 66 1 0 -9.014987 2.695086 1.566594 67 1 0 -7.550628 2.118845 2.367123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438896 0.0270273 0.0261425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87516 -88.87510 -88.87475 -88.87470 -88.87466 Alpha occ. eigenvalues -- -10.21467 -10.21414 -10.21372 -10.21282 -10.21154 Alpha occ. eigenvalues -- -10.21116 -10.21073 -10.21004 -10.19929 -10.19504 Alpha occ. eigenvalues -- -10.18612 -10.18599 -10.18546 -10.18512 -10.18422 Alpha occ. eigenvalues -- -10.18127 -10.17659 -10.17655 -10.17610 -10.17609 Alpha occ. eigenvalues -- -10.17608 -10.17596 -10.17586 -10.17570 -10.17542 Alpha occ. eigenvalues -- -10.16675 -10.16277 -10.16229 -10.16193 -10.16168 Alpha occ. eigenvalues -- -7.96151 -7.96144 -7.96109 -7.96101 -7.96098 Alpha occ. eigenvalues -- -5.92456 -5.92450 -5.92404 -5.92402 -5.92398 Alpha occ. eigenvalues -- -5.92077 -5.92070 -5.92026 -5.92022 -5.92021 Alpha occ. eigenvalues -- -5.91721 -5.91714 -5.91704 -5.91691 -5.91671 Alpha occ. eigenvalues -- -0.90506 -0.89889 -0.88989 -0.87937 -0.87080 Alpha occ. eigenvalues -- -0.80248 -0.79596 -0.79160 -0.78910 -0.78765 Alpha occ. eigenvalues -- -0.77505 -0.76040 -0.73904 -0.72853 -0.72336 Alpha occ. eigenvalues -- -0.72292 -0.72031 -0.71591 -0.70108 -0.68371 Alpha occ. eigenvalues -- -0.63536 -0.63338 -0.63099 -0.62959 -0.62498 Alpha occ. eigenvalues -- -0.61229 -0.59364 -0.57882 -0.56606 -0.55730 Alpha occ. eigenvalues -- -0.54609 -0.52666 -0.52231 -0.51906 -0.51316 Alpha occ. eigenvalues -- -0.50072 -0.49399 -0.48052 -0.46293 -0.45950 Alpha occ. eigenvalues -- -0.45863 -0.45378 -0.45256 -0.44857 -0.43633 Alpha occ. eigenvalues -- -0.43483 -0.43112 -0.42536 -0.42217 -0.41882 Alpha occ. eigenvalues -- -0.41428 -0.40933 -0.40688 -0.40517 -0.40100 Alpha occ. eigenvalues -- -0.39995 -0.39454 -0.39336 -0.38992 -0.38617 Alpha occ. eigenvalues -- -0.37928 -0.37274 -0.37179 -0.37081 -0.36686 Alpha occ. eigenvalues -- -0.36593 -0.36415 -0.36212 -0.35942 -0.35689 Alpha occ. eigenvalues -- -0.35451 -0.35073 -0.34699 -0.34665 -0.34626 Alpha occ. eigenvalues -- -0.34311 -0.33973 -0.33680 -0.33455 -0.33233 Alpha occ. eigenvalues -- -0.33181 -0.27963 -0.26084 -0.25188 -0.25123 Alpha occ. eigenvalues -- -0.25095 -0.24924 -0.24806 -0.23879 -0.21650 Alpha occ. eigenvalues -- -0.19942 Alpha virt. eigenvalues -- -0.05970 -0.04411 -0.02380 -0.00944 0.00205 Alpha virt. eigenvalues -- 0.00898 0.00964 0.01456 0.01906 0.02450 Alpha virt. eigenvalues -- 0.03609 0.03975 0.04532 0.04620 0.04842 Alpha virt. eigenvalues -- 0.05348 0.05360 0.06100 0.06334 0.06657 Alpha virt. eigenvalues -- 0.06760 0.07076 0.07211 0.07556 0.07759 Alpha virt. eigenvalues -- 0.07969 0.08515 0.08879 0.09178 0.09458 Alpha virt. eigenvalues -- 0.09796 0.10189 0.10381 0.10780 0.10997 Alpha virt. eigenvalues -- 0.11528 0.11596 0.11786 0.11884 0.12202 Alpha virt. eigenvalues -- 0.12550 0.12609 0.12794 0.12975 0.13279 Alpha virt. eigenvalues -- 0.13855 0.14184 0.14187 0.14782 0.14859 Alpha virt. eigenvalues -- 0.15186 0.15505 0.16682 0.16847 0.17643 Alpha virt. eigenvalues -- 0.18569 0.18598 0.19419 0.19491 0.20370 Alpha virt. eigenvalues -- 0.20839 0.21068 0.21392 0.21744 0.22087 Alpha virt. eigenvalues -- 0.22264 0.22452 0.22931 0.23140 0.23454 Alpha virt. eigenvalues -- 0.23782 0.24172 0.24568 0.24895 0.25832 Alpha virt. eigenvalues -- 0.26297 0.26576 0.27403 0.27823 0.28555 Alpha virt. eigenvalues -- 0.29070 0.29675 0.29697 0.29801 0.30023 Alpha virt. eigenvalues -- 0.30127 0.30144 0.30397 0.30522 0.30938 Alpha virt. eigenvalues -- 0.31071 0.31689 0.32537 0.32871 0.33032 Alpha virt. eigenvalues -- 0.33498 0.34000 0.34490 0.34725 0.34960 Alpha virt. eigenvalues -- 0.35813 0.35943 0.36100 0.36998 0.37089 Alpha virt. eigenvalues -- 0.37333 0.37647 0.38245 0.38600 0.39005 Alpha virt. eigenvalues -- 0.39523 0.39819 0.40344 0.40703 0.41053 Alpha virt. eigenvalues -- 0.41166 0.41883 0.42062 0.42706 0.43235 Alpha virt. eigenvalues -- 0.43452 0.43741 0.44577 0.45041 0.45262 Alpha virt. eigenvalues -- 0.45598 0.45908 0.45982 0.46703 0.47203 Alpha virt. eigenvalues -- 0.47644 0.48033 0.48280 0.48788 0.48991 Alpha virt. eigenvalues -- 0.49806 0.50273 0.50870 0.51339 0.52078 Alpha virt. eigenvalues -- 0.52463 0.52638 0.52902 0.53449 0.53957 Alpha virt. eigenvalues -- 0.54155 0.54321 0.54421 0.54598 0.54850 Alpha virt. eigenvalues -- 0.54980 0.55845 0.56005 0.56440 0.56569 Alpha virt. eigenvalues -- 0.56803 0.56898 0.56977 0.57349 0.57867 Alpha virt. eigenvalues -- 0.58050 0.58128 0.58680 0.58812 0.58981 Alpha virt. eigenvalues -- 0.59097 0.59327 0.59363 0.59614 0.59709 Alpha virt. eigenvalues -- 0.60067 0.60089 0.60209 0.60399 0.60714 Alpha virt. eigenvalues -- 0.60830 0.61622 0.61972 0.62236 0.62502 Alpha virt. eigenvalues -- 0.62690 0.62971 0.63139 0.63224 0.63496 Alpha virt. eigenvalues -- 0.63770 0.64144 0.64519 0.65016 0.65202 Alpha virt. eigenvalues -- 0.65547 0.65977 0.66292 0.66581 0.67084 Alpha virt. eigenvalues -- 0.67353 0.67557 0.67705 0.68051 0.69190 Alpha virt. eigenvalues -- 0.69489 0.70049 0.70485 0.70749 0.71125 Alpha virt. eigenvalues -- 0.72274 0.72401 0.72683 0.73907 0.74232 Alpha virt. eigenvalues -- 0.74962 0.75028 0.75380 0.76926 0.77774 Alpha virt. eigenvalues -- 0.77843 0.78297 0.79028 0.79335 0.79406 Alpha virt. eigenvalues -- 0.79967 0.80592 0.81059 0.81264 0.82051 Alpha virt. eigenvalues -- 0.82586 0.83141 0.83436 0.84042 0.84471 Alpha virt. eigenvalues -- 0.84947 0.85880 0.86224 0.86620 0.86934 Alpha virt. eigenvalues -- 0.87461 0.88285 0.88563 0.89276 0.89485 Alpha virt. eigenvalues -- 0.89956 0.90311 0.90836 0.91049 0.91518 Alpha virt. eigenvalues -- 0.92649 0.92855 0.92998 0.93465 0.93911 Alpha virt. eigenvalues -- 0.94340 0.94747 0.95210 0.95440 0.96094 Alpha virt. eigenvalues -- 0.96456 0.96982 0.97566 0.98293 0.98561 Alpha virt. eigenvalues -- 0.99327 0.99708 1.01150 1.01698 1.03005 Alpha virt. eigenvalues -- 1.04431 1.05187 1.05641 1.06841 1.06997 Alpha virt. eigenvalues -- 1.07596 1.08148 1.08742 1.09101 1.09480 Alpha virt. eigenvalues -- 1.10184 1.10513 1.11366 1.11821 1.12002 Alpha virt. eigenvalues -- 1.12717 1.13302 1.14467 1.15198 1.16351 Alpha virt. eigenvalues -- 1.16753 1.17724 1.17999 1.19196 1.19832 Alpha virt. eigenvalues -- 1.20069 1.20589 1.20949 1.22740 1.23836 Alpha virt. eigenvalues -- 1.24095 1.24477 1.24935 1.26426 1.26860 Alpha virt. eigenvalues -- 1.27877 1.28112 1.28456 1.30021 1.33222 Alpha virt. eigenvalues -- 1.34514 1.35269 1.35715 1.36341 1.37402 Alpha virt. eigenvalues -- 1.40179 1.41072 1.41682 1.41838 1.42270 Alpha virt. eigenvalues -- 1.42528 1.42998 1.44304 1.44429 1.45118 Alpha virt. eigenvalues -- 1.45272 1.45583 1.45807 1.45957 1.46068 Alpha virt. eigenvalues -- 1.46149 1.46412 1.46654 1.46936 1.47052 Alpha virt. eigenvalues -- 1.47245 1.47977 1.48627 1.48879 1.49767 Alpha virt. eigenvalues -- 1.50281 1.50632 1.51291 1.51553 1.51686 Alpha virt. eigenvalues -- 1.52468 1.52744 1.52869 1.53053 1.54045 Alpha virt. eigenvalues -- 1.54129 1.54461 1.55208 1.55432 1.55794 Alpha virt. eigenvalues -- 1.56242 1.56485 1.56835 1.57110 1.57454 Alpha virt. eigenvalues -- 1.57699 1.58272 1.58306 1.58923 1.59097 Alpha virt. eigenvalues -- 1.59351 1.60296 1.60762 1.61095 1.61248 Alpha virt. eigenvalues -- 1.61429 1.62491 1.62632 1.62893 1.63447 Alpha virt. eigenvalues -- 1.63771 1.64241 1.65503 1.65881 1.66451 Alpha virt. eigenvalues -- 1.66775 1.67611 1.68066 1.68764 1.69012 Alpha virt. eigenvalues -- 1.69244 1.69515 1.69947 1.70119 1.70254 Alpha virt. eigenvalues -- 1.70382 1.70826 1.71291 1.71595 1.71674 Alpha virt. eigenvalues -- 1.72608 1.73760 1.74203 1.75137 1.75533 Alpha virt. eigenvalues -- 1.75850 1.75984 1.76600 1.76985 1.77693 Alpha virt. eigenvalues -- 1.78643 1.78875 1.79420 1.80042 1.80595 Alpha virt. eigenvalues -- 1.81051 1.81182 1.81321 1.82360 1.83129 Alpha virt. eigenvalues -- 1.83840 1.85199 1.85396 1.85974 1.86311 Alpha virt. eigenvalues -- 1.87171 1.88041 1.88582 1.90191 1.90468 Alpha virt. eigenvalues -- 1.91202 1.91689 1.91964 1.93106 1.93542 Alpha virt. eigenvalues -- 1.93695 1.94341 1.94678 1.96051 1.96741 Alpha virt. eigenvalues -- 1.97114 1.97608 1.98294 1.98711 1.99397 Alpha virt. eigenvalues -- 1.99656 2.00057 2.00973 2.01111 2.02598 Alpha virt. eigenvalues -- 2.03526 2.03744 2.04198 2.04573 2.05369 Alpha virt. eigenvalues -- 2.05786 2.06349 2.06636 2.06729 2.07673 Alpha virt. eigenvalues -- 2.08151 2.08479 2.09123 2.09704 2.10057 Alpha virt. eigenvalues -- 2.10770 2.11096 2.11737 2.12655 2.12981 Alpha virt. eigenvalues -- 2.13941 2.14115 2.14392 2.15065 2.15679 Alpha virt. eigenvalues -- 2.15964 2.16441 2.16802 2.17563 2.17799 Alpha virt. eigenvalues -- 2.18268 2.19006 2.20505 2.21131 2.22316 Alpha virt. eigenvalues -- 2.23086 2.24178 2.24967 2.26333 2.26592 Alpha virt. eigenvalues -- 2.27762 2.28648 2.29773 2.30810 2.31238 Alpha virt. eigenvalues -- 2.31966 2.32813 2.33447 2.34227 2.35201 Alpha virt. eigenvalues -- 2.35448 2.36033 2.37313 2.37669 2.39917 Alpha virt. eigenvalues -- 2.40057 2.40522 2.40969 2.41276 2.41771 Alpha virt. eigenvalues -- 2.42441 2.42859 2.43445 2.44159 2.45918 Alpha virt. eigenvalues -- 2.46490 2.47409 2.47473 2.48060 2.48314 Alpha virt. eigenvalues -- 2.48448 2.49668 2.50531 2.51317 2.51523 Alpha virt. eigenvalues -- 2.51826 2.52513 2.52924 2.53210 2.54697 Alpha virt. eigenvalues -- 2.55051 2.55446 2.56189 2.56225 2.56622 Alpha virt. eigenvalues -- 2.57121 2.57625 2.57983 2.58362 2.58708 Alpha virt. eigenvalues -- 2.59233 2.59601 2.60474 2.60863 2.61344 Alpha virt. eigenvalues -- 2.61941 2.62701 2.63066 2.63202 2.63447 Alpha virt. eigenvalues -- 2.64453 2.65556 2.66550 2.67447 2.67687 Alpha virt. eigenvalues -- 2.68355 2.68443 2.69077 2.69634 2.69922 Alpha virt. eigenvalues -- 2.70375 2.70440 2.70953 2.71619 2.72180 Alpha virt. eigenvalues -- 2.73285 2.73991 2.74708 2.75042 2.76372 Alpha virt. eigenvalues -- 2.77097 2.77441 2.77540 2.79767 2.80284 Alpha virt. eigenvalues -- 2.80744 2.81526 2.81965 2.82276 2.83111 Alpha virt. eigenvalues -- 2.83849 2.84471 2.85485 2.87504 2.88296 Alpha virt. eigenvalues -- 2.88836 2.92139 2.92859 2.93166 2.93726 Alpha virt. eigenvalues -- 2.94670 2.95147 2.96827 2.97856 2.98277 Alpha virt. eigenvalues -- 2.99645 3.00749 3.02028 3.03145 3.03610 Alpha virt. eigenvalues -- 3.03932 3.08360 3.09835 3.11464 3.11960 Alpha virt. eigenvalues -- 3.12662 3.13153 3.14212 3.14845 3.17263 Alpha virt. eigenvalues -- 3.17800 3.22890 3.23574 3.24309 3.25274 Alpha virt. eigenvalues -- 3.27332 3.27637 3.28748 3.29561 3.30762 Alpha virt. eigenvalues -- 3.32483 3.34113 3.35517 3.36985 3.37270 Alpha virt. eigenvalues -- 3.40276 3.40878 3.42769 3.43584 3.46119 Alpha virt. eigenvalues -- 3.49424 3.61875 3.65672 3.66035 3.66971 Alpha virt. eigenvalues -- 3.68295 3.79004 3.79764 3.79798 3.79992 Alpha virt. eigenvalues -- 3.80037 3.80094 3.80114 3.80195 3.80235 Alpha virt. eigenvalues -- 3.80382 3.80465 3.82992 3.83100 3.83235 Alpha virt. eigenvalues -- 3.83346 3.89977 3.92665 3.97193 4.02482 Alpha virt. eigenvalues -- 4.06962 4.08510 4.18901 4.18967 4.19070 Alpha virt. eigenvalues -- 4.19713 4.23219 4.27375 4.30654 4.32700 Alpha virt. eigenvalues -- 4.33976 4.40378 4.42257 4.46368 4.53638 Alpha virt. eigenvalues -- 4.64693 7.80353 7.81393 7.81827 7.82016 Alpha virt. eigenvalues -- 7.82307 17.20718 17.21185 17.22154 17.23093 Alpha virt. eigenvalues -- 17.24576 17.40545 17.41754 17.45768 17.46600 Alpha virt. eigenvalues -- 17.48715 17.49172 17.49848 17.50411 17.51396 Alpha virt. eigenvalues -- 17.54072 23.39368 23.46751 23.55299 23.62574 Alpha virt. eigenvalues -- 23.67220 23.75805 23.77762 23.79337 23.80489 Alpha virt. eigenvalues -- 23.81495 23.86022 23.86469 23.86570 23.86867 Alpha virt. eigenvalues -- 23.86939 23.93782 23.94220 23.94407 23.94596 Alpha virt. eigenvalues -- 23.94778 24.05809 24.06838 24.08308 24.09369 Alpha virt. eigenvalues -- 24.11748 24.12458 24.13290 24.13564 24.14115 Alpha virt. eigenvalues -- 24.16188 188.92027 188.93390 188.94036 188.94337 Alpha virt. eigenvalues -- 188.94587 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.235157 2 C 0.007747 3 C -0.019146 4 C -0.203846 5 S 0.297936 6 H 0.098338 7 C -0.232137 8 C -0.272209 9 H 0.119704 10 H 0.132797 11 H 0.107898 12 H 0.105805 13 H 0.112465 14 C -0.238407 15 C -0.012588 16 S 0.319985 17 C -0.023132 18 H 0.099578 19 C -0.237997 20 C -0.232542 21 C -0.016131 22 S 0.298683 23 C -0.023143 24 H 0.100543 25 C -0.207103 26 C -0.249230 27 C -0.023528 28 S 0.274814 29 C -0.066017 30 H 0.099048 31 C -0.265839 32 H 0.122567 33 C -0.195558 34 C -0.281019 35 H 0.120991 36 H 0.120069 37 H 0.107328 38 H 0.114893 39 H 0.105079 40 C -0.194614 41 C -0.281225 42 H 0.119889 43 H 0.120313 44 H 0.106838 45 H 0.113708 46 H 0.105742 47 C -0.175942 48 C -0.323347 49 H 0.123059 50 H 0.123875 51 H 0.111607 52 H 0.112712 53 H 0.113293 54 C -0.256190 55 C -0.004601 56 S 0.278413 57 C -0.056622 58 C -0.275876 59 H 0.092317 60 H 0.130525 61 C -0.196662 62 C -0.280888 63 H 0.119480 64 H 0.117532 65 H 0.106342 66 H 0.104258 67 H 0.114519 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.235157 2 C 0.007747 3 C 0.079192 4 C -0.203846 5 S 0.297936 6 H 0.000000 7 C 0.020365 8 C 0.053960 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.238407 15 C 0.086991 16 S 0.319985 17 C -0.023132 18 H 0.000000 19 C -0.237997 20 C -0.232542 21 C 0.084412 22 S 0.298683 23 C -0.023143 24 H 0.000000 25 C -0.207103 26 C -0.249230 27 C 0.075520 28 S 0.274814 29 C -0.066017 30 H 0.000000 31 C -0.143272 32 H 0.000000 33 C 0.045502 34 C 0.046281 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.045588 41 C 0.045064 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.070992 48 C 0.014264 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.256190 55 C -0.004601 56 S 0.278413 57 C 0.035695 58 C -0.145350 59 H 0.000000 60 H 0.000000 61 C 0.040350 62 C 0.044232 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 39294.7633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4596 Y= 0.3309 Z= 1.1300 Tot= 1.2639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.1818 YY= -239.3283 ZZ= -244.3150 XY= -5.8480 XZ= 3.9938 YZ= -0.1829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.4266 YY= -7.7200 ZZ= -12.7066 XY= -5.8480 XZ= 3.9938 YZ= -0.1829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7335 YYY= 13.3575 ZZZ= 12.0773 XYY= -36.7779 XXY= 26.6025 XXZ= 38.3098 XZZ= 49.4517 YZZ= -15.1545 YYZ= 0.4862 XYZ= 16.2961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43320.4075 YYYY= -4190.2348 ZZZZ= -2351.4436 XXXY= -7.7284 XXXZ= 877.7776 YYYX= -31.1518 YYYZ= -1.6247 ZZZX= 34.8041 ZZZY= 2.9693 XXYY= -8702.2629 XXZZ= -8431.3062 YYZZ= -1084.5941 XXYZ= 33.3990 YYXZ= -26.1417 ZZXY= 4.2187 N-N= 4.254497315079D+03 E-N=-1.593961921079D+04 KE= 3.145797143312D+03 1|1|UNPC-UNK|FOpt|RB3LYP|6-311G(d,p)|C30H32S5|PCUSER|01-Aug-2010|0||# OPT FREQ=RAMAN RB3LYP/6-311G(D,P) GEOM=CONNECTIVITY||M 3-ethyl thiophe ne pentamer DFT||0,1|C,2.713787844,-0.3469250137,1.3104949922|C,2.7835 915768,-0.5417250464,2.6759335901|C,4.1250738564,-0.4939761909,3.15537 06152|C,5.0786204628,-0.2758276256,2.1926660754|S,4.3110307203,-0.0752 36248,0.6337874265|H,4.3845762807,-0.6551823359,4.1946256909|C,1.61686 83178,-0.8253370216,3.5900459717|C,1.1925725427,0.3859984691,4.4387103 847|H,1.8955985044,-1.6477285322,4.2580849416|H,0.7648544505,-1.178359 5349,3.0052065023|H,0.3668001184,0.1199212555,5.104282508|H,2.02018006 71,0.7471682977,5.0549805279|H,0.8633691915,1.2142222251,3.8065222847| C,1.5756075708,-0.3521932905,0.403094919|C,1.4938104429,-0.9245852041, -0.8431173305|S,0.0894881661,0.4984900357,0.7612235346|C,0.2620741162, -0.7085092088,-1.5263750215|H,2.3040410277,-1.5093942929,-1.2610958329 |C,-0.6175913629,0.0519738326,-0.782778739|C,-1.9719811099,0.507265853 3,-1.073829497|C,-2.4854775877,1.7704471421,-0.9176279293|S,-3.2354280 214,-0.5848941083,-1.5977744186|C,-3.8737076128,1.8983931265,-1.218193 0312|H,-1.8707886191,2.6050853158,-0.6031188691|C,-4.431826764,0.69924 70098,-1.6095035135|C,-5.7939330627,0.370575148,-2.0185162007|C,-6.589 5467825,-0.6496214942,-1.5634465368|S,-6.6104829578,1.233432525,-3.309 0154395|C,-7.8606578327,-0.7476654377,-2.2120570161|H,-6.2783070507,-1 .3089669849,-0.7621849048|C,-8.0073617838,0.2153974091,-3.1719450003|H ,-8.8574115062,0.4002274432,-3.8099476717|C,0.0252048094,-1.2151161379 ,-2.9287497018|C,0.8454857312,-0.4521434942,-3.9837890001|H,-1.0338161 473,-1.1441606239,-3.1795713237|H,0.2825985407,-2.2794866521,-2.969699 7901|H,0.6610562291,-0.8571901161,-4.9825623043|H,0.5767885514,0.60705 35874,-3.9912204153|H,1.9179125915,-0.5226243072,-3.7842644112|C,-4.61 50580487,3.2021352168,-1.045630327|C,-4.8204557436,3.5791204511,0.4320 672777|H,-5.5858728472,3.1481728173,-1.5399045817|H,-4.0548691011,3.99 85818324,-1.548243811|H,-5.3439204485,4.5353909573,0.5171430749|H,-5.4 140320082,2.819293435,0.9464964092|H,-3.866501645,3.6695820827,0.95809 72743|C,-8.888204622,-1.7914561828,-1.8418989584|C,-10.1970616921,-1.7 297208648,-2.6310124112|H,-9.1058852056,-1.7009076143,-0.7707816268|H, -8.436068672,-2.7829015769,-1.9665190492|H,-10.880162142,-2.5163482218 ,-2.3022651991|H,-10.7027590663,-0.7704192051,-2.4902682201|H,-10.0241 181009,-1.8662885838,-3.7020817275|C,6.5177550364,-0.1262971087,2.3756 802008|C,7.5808972255,-0.6928208292,1.7021289286|S,7.0798802981,0.9430 533822,3.6511069583|C,8.8390583509,-0.2636397844,2.2313747956|C,8.7327 948036,0.602872455,3.2774284516|H,9.7902822302,-0.6015596504,1.8389607 401|H,9.5232357129,1.0675458233,3.8466156932|C,7.4856554813,-1.7141407 962,0.5946067874|C,7.8609578473,-3.1327452141,1.0583571134|H,8.1500088 681,-1.4126816994,-0.2230991178|H,6.4763387464,-1.7284402659,0.1816401 067|H,7.7987990203,-3.8402186495,0.2268136567|H,8.8792531113,-3.167193 7141,1.4544543684|H,7.1852959674,-3.4736029022,1.8467167641||Version=I A32W-G03RevC.02|State=1-A|HF=-3153.8143301|RMSD=6.411e-009|RMSF=1.515e -006|Dipole=-0.2304797,-0.4372956,0.0541232|PG=C01 [X(C30H32S5)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 2 days 7 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 465 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 03 at Sun Aug 01 23:43:00 2010. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-311G(d,p) Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=4,6=6,7=101,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; -------------------------------- M 3-ethyl thiophene pentamer DFT -------------------------------- Redundant internal coordinates taken from checkpoint file: thiophene pentamer.chk Charge = 0 Multiplicity = 1 C,0,2.713787844,-0.3469250137,1.3104949922 C,0,2.7835915768,-0.5417250464,2.6759335901 C,0,4.1250738564,-0.4939761909,3.1553706152 C,0,5.0786204628,-0.2758276256,2.1926660754 S,0,4.3110307203,-0.075236248,0.6337874265 H,0,4.3845762807,-0.6551823359,4.1946256909 C,0,1.6168683178,-0.8253370216,3.5900459717 C,0,1.1925725427,0.3859984691,4.4387103847 H,0,1.8955985044,-1.6477285322,4.2580849416 H,0,0.7648544505,-1.1783595349,3.0052065023 H,0,0.3668001184,0.1199212555,5.104282508 H,0,2.0201800671,0.7471682977,5.0549805279 H,0,0.8633691915,1.2142222251,3.8065222847 C,0,1.5756075708,-0.3521932905,0.403094919 C,0,1.4938104429,-0.9245852041,-0.8431173305 S,0,0.0894881661,0.4984900357,0.7612235346 C,0,0.2620741162,-0.7085092088,-1.5263750215 H,0,2.3040410277,-1.5093942929,-1.2610958329 C,0,-0.6175913629,0.0519738326,-0.782778739 C,0,-1.9719811099,0.5072658533,-1.073829497 C,0,-2.4854775877,1.7704471421,-0.9176279293 S,0,-3.2354280214,-0.5848941083,-1.5977744186 C,0,-3.8737076128,1.8983931265,-1.2181930312 H,0,-1.8707886191,2.6050853158,-0.6031188691 C,0,-4.431826764,0.6992470098,-1.6095035135 C,0,-5.7939330627,0.370575148,-2.0185162007 C,0,-6.5895467825,-0.6496214942,-1.5634465368 S,0,-6.6104829578,1.233432525,-3.3090154395 C,0,-7.8606578327,-0.7476654377,-2.2120570161 H,0,-6.2783070507,-1.3089669849,-0.7621849048 C,0,-8.0073617838,0.2153974091,-3.1719450003 H,0,-8.8574115062,0.4002274432,-3.8099476717 C,0,0.0252048094,-1.2151161379,-2.9287497018 C,0,0.8454857312,-0.4521434942,-3.9837890001 H,0,-1.0338161473,-1.1441606239,-3.1795713237 H,0,0.2825985407,-2.2794866521,-2.9696997901 H,0,0.6610562291,-0.8571901161,-4.9825623043 H,0,0.5767885514,0.6070535874,-3.9912204153 H,0,1.9179125915,-0.5226243072,-3.7842644112 C,0,-4.6150580487,3.2021352168,-1.045630327 C,0,-4.8204557436,3.5791204511,0.4320672777 H,0,-5.5858728472,3.1481728173,-1.5399045817 H,0,-4.0548691011,3.9985818324,-1.548243811 H,0,-5.3439204485,4.5353909573,0.5171430749 H,0,-5.4140320082,2.819293435,0.9464964092 H,0,-3.866501645,3.6695820827,0.9580972743 C,0,-8.888204622,-1.7914561828,-1.8418989584 C,0,-10.1970616921,-1.7297208648,-2.6310124112 H,0,-9.1058852056,-1.7009076143,-0.7707816268 H,0,-8.436068672,-2.7829015769,-1.9665190492 H,0,-10.880162142,-2.5163482218,-2.3022651991 H,0,-10.7027590663,-0.7704192051,-2.4902682201 H,0,-10.0241181009,-1.8662885838,-3.7020817275 C,0,6.5177550364,-0.1262971087,2.3756802008 C,0,7.5808972255,-0.6928208292,1.7021289286 S,0,7.0798802981,0.9430533822,3.6511069583 C,0,8.8390583509,-0.2636397844,2.2313747956 C,0,8.7327948036,0.602872455,3.2774284516 H,0,9.7902822302,-0.6015596504,1.8389607401 H,0,9.5232357129,1.0675458233,3.8466156932 C,0,7.4856554813,-1.7141407962,0.5946067874 C,0,7.8609578473,-3.1327452141,1.0583571134 H,0,8.1500088681,-1.4126816994,-0.2230991178 H,0,6.4763387464,-1.7284402659,0.1816401067 H,0,7.7987990203,-3.8402186495,0.2268136567 H,0,8.8792531113,-3.1671937141,1.4544543684 H,0,7.1852959674,-3.4736029022,1.8467167641 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.381 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.7558 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4556 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4254 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5091 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3725 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0832 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.7492 calculate D2E/DX2 analytically ! ! R9 R(4,54) 1.4584 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5387 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0956 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0932 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.0927 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.3738 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.7494 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.425 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0831 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.7559 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.3802 calculate D2E/DX2 analytically ! ! R22 R(17,33) 1.5098 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4582 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3725 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.7503 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.4261 calculate D2E/DX2 analytically ! ! R27 R(21,24) 1.0832 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.7551 calculate D2E/DX2 analytically ! ! R29 R(23,25) 1.3793 calculate D2E/DX2 analytically ! ! R30 R(23,40) 1.5097 calculate D2E/DX2 analytically ! ! R31 R(25,26) 1.4597 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.3715 calculate D2E/DX2 analytically ! ! R33 R(26,28) 1.754 calculate D2E/DX2 analytically ! ! R34 R(27,29) 1.4304 calculate D2E/DX2 analytically ! ! R35 R(27,30) 1.0833 calculate D2E/DX2 analytically ! ! R36 R(28,31) 1.7339 calculate D2E/DX2 analytically ! ! R37 R(29,31) 1.3676 calculate D2E/DX2 analytically ! ! R38 R(29,47) 1.5108 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.0788 calculate D2E/DX2 analytically ! ! R40 R(33,34) 1.5389 calculate D2E/DX2 analytically ! ! R41 R(33,35) 1.0906 calculate D2E/DX2 analytically ! ! R42 R(33,36) 1.0958 calculate D2E/DX2 analytically ! ! R43 R(34,37) 1.0934 calculate D2E/DX2 analytically ! ! R44 R(34,38) 1.0928 calculate D2E/DX2 analytically ! ! R45 R(34,39) 1.0931 calculate D2E/DX2 analytically ! ! R46 R(40,41) 1.5388 calculate D2E/DX2 analytically ! ! R47 R(40,42) 1.0907 calculate D2E/DX2 analytically ! ! R48 R(40,43) 1.0958 calculate D2E/DX2 analytically ! ! R49 R(41,44) 1.0935 calculate D2E/DX2 analytically ! ! R50 R(41,45) 1.0928 calculate D2E/DX2 analytically ! ! R51 R(41,46) 1.0931 calculate D2E/DX2 analytically ! ! R52 R(47,48) 1.5296 calculate D2E/DX2 analytically ! ! R53 R(47,49) 1.0968 calculate D2E/DX2 analytically ! ! R54 R(47,50) 1.0968 calculate D2E/DX2 analytically ! ! R55 R(48,51) 1.0925 calculate D2E/DX2 analytically ! ! R56 R(48,52) 1.0935 calculate D2E/DX2 analytically ! ! R57 R(48,53) 1.0935 calculate D2E/DX2 analytically ! ! R58 R(54,55) 1.3802 calculate D2E/DX2 analytically ! ! R59 R(54,56) 1.7568 calculate D2E/DX2 analytically ! ! R60 R(55,57) 1.4308 calculate D2E/DX2 analytically ! ! R61 R(55,61) 1.5096 calculate D2E/DX2 analytically ! ! R62 R(56,58) 1.7284 calculate D2E/DX2 analytically ! ! R63 R(57,58) 1.3625 calculate D2E/DX2 analytically ! ! R64 R(57,59) 1.0831 calculate D2E/DX2 analytically ! ! R65 R(58,60) 1.0792 calculate D2E/DX2 analytically ! ! R66 R(61,62) 1.5389 calculate D2E/DX2 analytically ! ! R67 R(61,63) 1.0958 calculate D2E/DX2 analytically ! ! R68 R(61,64) 1.0906 calculate D2E/DX2 analytically ! ! R69 R(62,65) 1.0935 calculate D2E/DX2 analytically ! ! R70 R(62,66) 1.0932 calculate D2E/DX2 analytically ! ! R71 R(62,67) 1.0928 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.9101 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 130.946 calculate D2E/DX2 analytically ! ! A3 A(5,1,14) 118.1383 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.0493 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 125.8977 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 122.0178 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.041 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 122.9004 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 122.0179 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 109.7842 calculate D2E/DX2 analytically ! ! A11 A(3,4,54) 127.8694 calculate D2E/DX2 analytically ! ! A12 A(5,4,54) 122.2162 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 92.1762 calculate D2E/DX2 analytically ! ! A14 A(2,7,8) 113.5368 calculate D2E/DX2 analytically ! ! A15 A(2,7,9) 108.2846 calculate D2E/DX2 analytically ! ! A16 A(2,7,10) 109.8496 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 108.9527 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 109.5559 calculate D2E/DX2 analytically ! ! A19 A(9,7,10) 106.4026 calculate D2E/DX2 analytically ! ! A20 A(7,8,11) 110.6338 calculate D2E/DX2 analytically ! ! A21 A(7,8,12) 111.2381 calculate D2E/DX2 analytically ! ! A22 A(7,8,13) 111.1419 calculate D2E/DX2 analytically ! ! A23 A(11,8,12) 107.9968 calculate D2E/DX2 analytically ! ! A24 A(11,8,13) 108.0033 calculate D2E/DX2 analytically ! ! A25 A(12,8,13) 107.6864 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 127.8456 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 122.3344 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.738 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 115.0383 calculate D2E/DX2 analytically ! ! A30 A(14,15,18) 122.0373 calculate D2E/DX2 analytically ! ! A31 A(17,15,18) 122.9167 calculate D2E/DX2 analytically ! ! A32 A(14,16,19) 92.2016 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 112.093 calculate D2E/DX2 analytically ! ! A34 A(15,17,33) 122.0117 calculate D2E/DX2 analytically ! ! A35 A(19,17,33) 125.8248 calculate D2E/DX2 analytically ! ! A36 A(16,19,17) 110.9277 calculate D2E/DX2 analytically ! ! A37 A(16,19,20) 118.0422 calculate D2E/DX2 analytically ! ! A38 A(17,19,20) 131.0296 calculate D2E/DX2 analytically ! ! A39 A(19,20,21) 127.7449 calculate D2E/DX2 analytically ! ! A40 A(19,20,22) 122.369 calculate D2E/DX2 analytically ! ! A41 A(21,20,22) 109.7725 calculate D2E/DX2 analytically ! ! A42 A(20,21,23) 115.0099 calculate D2E/DX2 analytically ! ! A43 A(20,21,24) 121.9977 calculate D2E/DX2 analytically ! ! A44 A(23,21,24) 122.9864 calculate D2E/DX2 analytically ! ! A45 A(20,22,25) 92.1499 calculate D2E/DX2 analytically ! ! A46 A(21,23,25) 112.0655 calculate D2E/DX2 analytically ! ! A47 A(21,23,40) 122.0999 calculate D2E/DX2 analytically ! ! A48 A(25,23,40) 125.7679 calculate D2E/DX2 analytically ! ! A49 A(22,25,23) 110.9991 calculate D2E/DX2 analytically ! ! A50 A(22,25,26) 118.2435 calculate D2E/DX2 analytically ! ! A51 A(23,25,26) 130.7552 calculate D2E/DX2 analytically ! ! A52 A(25,26,27) 128.0149 calculate D2E/DX2 analytically ! ! A53 A(25,26,28) 121.9919 calculate D2E/DX2 analytically ! ! A54 A(27,26,28) 109.8767 calculate D2E/DX2 analytically ! ! A55 A(26,27,29) 114.5854 calculate D2E/DX2 analytically ! ! A56 A(26,27,30) 122.1063 calculate D2E/DX2 analytically ! ! A57 A(29,27,30) 123.2962 calculate D2E/DX2 analytically ! ! A58 A(26,28,31) 91.6074 calculate D2E/DX2 analytically ! ! A59 A(27,29,31) 111.4271 calculate D2E/DX2 analytically ! ! A60 A(27,29,47) 122.7293 calculate D2E/DX2 analytically ! ! A61 A(31,29,47) 125.8409 calculate D2E/DX2 analytically ! ! A62 A(28,31,29) 112.4896 calculate D2E/DX2 analytically ! ! A63 A(28,31,32) 119.1735 calculate D2E/DX2 analytically ! ! A64 A(29,31,32) 128.335 calculate D2E/DX2 analytically ! ! A65 A(17,33,34) 112.7574 calculate D2E/DX2 analytically ! ! A66 A(17,33,35) 110.1288 calculate D2E/DX2 analytically ! ! A67 A(17,33,36) 108.8918 calculate D2E/DX2 analytically ! ! A68 A(34,33,35) 109.1272 calculate D2E/DX2 analytically ! ! A69 A(34,33,36) 109.3143 calculate D2E/DX2 analytically ! ! A70 A(35,33,36) 106.4201 calculate D2E/DX2 analytically ! ! A71 A(33,34,37) 110.6506 calculate D2E/DX2 analytically ! ! A72 A(33,34,38) 110.7422 calculate D2E/DX2 analytically ! ! A73 A(33,34,39) 111.4599 calculate D2E/DX2 analytically ! ! A74 A(37,34,38) 108.1415 calculate D2E/DX2 analytically ! ! A75 A(37,34,39) 107.958 calculate D2E/DX2 analytically ! ! A76 A(38,34,39) 107.7565 calculate D2E/DX2 analytically ! ! A77 A(23,40,41) 112.7606 calculate D2E/DX2 analytically ! ! A78 A(23,40,42) 110.0325 calculate D2E/DX2 analytically ! ! A79 A(23,40,43) 108.9175 calculate D2E/DX2 analytically ! ! A80 A(41,40,42) 109.1766 calculate D2E/DX2 analytically ! ! A81 A(41,40,43) 109.3076 calculate D2E/DX2 analytically ! ! A82 A(42,40,43) 106.4465 calculate D2E/DX2 analytically ! ! A83 A(40,41,44) 110.6622 calculate D2E/DX2 analytically ! ! A84 A(40,41,45) 110.7444 calculate D2E/DX2 analytically ! ! A85 A(40,41,46) 111.4629 calculate D2E/DX2 analytically ! ! A86 A(44,41,45) 108.1433 calculate D2E/DX2 analytically ! ! A87 A(44,41,46) 107.9361 calculate D2E/DX2 analytically ! ! A88 A(45,41,46) 107.759 calculate D2E/DX2 analytically ! ! A89 A(29,47,48) 115.3228 calculate D2E/DX2 analytically ! ! A90 A(29,47,49) 108.4962 calculate D2E/DX2 analytically ! ! A91 A(29,47,50) 108.441 calculate D2E/DX2 analytically ! ! A92 A(48,47,49) 109.3096 calculate D2E/DX2 analytically ! ! A93 A(48,47,50) 109.3063 calculate D2E/DX2 analytically ! ! A94 A(49,47,50) 105.5107 calculate D2E/DX2 analytically ! ! A95 A(47,48,51) 110.5328 calculate D2E/DX2 analytically ! ! A96 A(47,48,52) 111.3904 calculate D2E/DX2 analytically ! ! A97 A(47,48,53) 111.4041 calculate D2E/DX2 analytically ! ! A98 A(51,48,52) 107.6845 calculate D2E/DX2 analytically ! ! A99 A(51,48,53) 107.6808 calculate D2E/DX2 analytically ! ! A100 A(52,48,53) 107.9848 calculate D2E/DX2 analytically ! ! A101 A(4,54,55) 131.0552 calculate D2E/DX2 analytically ! ! A102 A(4,54,56) 117.9866 calculate D2E/DX2 analytically ! ! A103 A(55,54,56) 110.9581 calculate D2E/DX2 analytically ! ! A104 A(54,55,57) 111.9442 calculate D2E/DX2 analytically ! ! A105 A(54,55,61) 125.9555 calculate D2E/DX2 analytically ! ! A106 A(57,55,61) 121.9915 calculate D2E/DX2 analytically ! ! A107 A(54,56,58) 91.6753 calculate D2E/DX2 analytically ! ! A108 A(55,57,58) 113.9642 calculate D2E/DX2 analytically ! ! A109 A(55,57,59) 123.0032 calculate D2E/DX2 analytically ! ! A110 A(58,57,59) 123.0317 calculate D2E/DX2 analytically ! ! A111 A(56,58,57) 111.4531 calculate D2E/DX2 analytically ! ! A112 A(56,58,60) 120.1098 calculate D2E/DX2 analytically ! ! A113 A(57,58,60) 128.4354 calculate D2E/DX2 analytically ! ! A114 A(55,61,62) 112.7797 calculate D2E/DX2 analytically ! ! A115 A(55,61,63) 108.8497 calculate D2E/DX2 analytically ! ! A116 A(55,61,64) 110.1858 calculate D2E/DX2 analytically ! ! A117 A(62,61,63) 109.3048 calculate D2E/DX2 analytically ! ! A118 A(62,61,64) 109.1296 calculate D2E/DX2 analytically ! ! A119 A(63,61,64) 106.3862 calculate D2E/DX2 analytically ! ! A120 A(61,62,65) 110.6928 calculate D2E/DX2 analytically ! ! A121 A(61,62,66) 111.4325 calculate D2E/DX2 analytically ! ! A122 A(61,62,67) 110.7403 calculate D2E/DX2 analytically ! ! A123 A(65,62,66) 107.9441 calculate D2E/DX2 analytically ! ! A124 A(65,62,67) 108.1576 calculate D2E/DX2 analytically ! ! A125 A(66,62,67) 107.741 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -1.0753 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -178.9414 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 178.0256 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 0.1595 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 1.6778 calculate D2E/DX2 analytically ! ! D6 D(14,1,5,4) -177.552 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,15) -137.3982 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,16) 46.242 calculate D2E/DX2 analytically ! ! D9 D(5,1,14,15) 41.6493 calculate D2E/DX2 analytically ! ! D10 D(5,1,14,16) -134.7105 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.3466 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) -178.066 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 177.6147 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,6) -0.1047 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,8) -104.5192 calculate D2E/DX2 analytically ! ! D16 D(1,2,7,9) 134.3482 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,10) 18.5332 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,8) 77.8136 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,9) -43.3191 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,10) -159.1341 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 1.5932 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,54) 177.4714 calculate D2E/DX2 analytically ! ! D23 D(6,3,4,5) 179.3349 calculate D2E/DX2 analytically ! ! D24 D(6,3,4,54) -4.7869 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) -1.8384 calculate D2E/DX2 analytically ! ! D26 D(54,4,5,1) -177.9929 calculate D2E/DX2 analytically ! ! D27 D(3,4,54,55) 133.4091 calculate D2E/DX2 analytically ! ! D28 D(3,4,54,56) -46.6801 calculate D2E/DX2 analytically ! ! D29 D(5,4,54,55) -51.1761 calculate D2E/DX2 analytically ! ! D30 D(5,4,54,56) 128.7347 calculate D2E/DX2 analytically ! ! D31 D(2,7,8,11) -178.2147 calculate D2E/DX2 analytically ! ! D32 D(2,7,8,12) -58.1791 calculate D2E/DX2 analytically ! ! D33 D(2,7,8,13) 61.8047 calculate D2E/DX2 analytically ! ! D34 D(9,7,8,11) -57.4575 calculate D2E/DX2 analytically ! ! D35 D(9,7,8,12) 62.5781 calculate D2E/DX2 analytically ! ! D36 D(9,7,8,13) -177.438 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,11) 58.5718 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,12) 178.6074 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,13) -61.4087 calculate D2E/DX2 analytically ! ! D40 D(1,14,15,17) -177.0868 calculate D2E/DX2 analytically ! ! D41 D(1,14,15,18) 3.8939 calculate D2E/DX2 analytically ! ! D42 D(16,14,15,17) -0.3541 calculate D2E/DX2 analytically ! ! D43 D(16,14,15,18) -179.3735 calculate D2E/DX2 analytically ! ! D44 D(1,14,16,19) 177.291 calculate D2E/DX2 analytically ! ! D45 D(15,14,16,19) 0.3444 calculate D2E/DX2 analytically ! ! D46 D(14,15,17,19) 0.1651 calculate D2E/DX2 analytically ! ! D47 D(14,15,17,33) 177.28 calculate D2E/DX2 analytically ! ! D48 D(18,15,17,19) 179.1748 calculate D2E/DX2 analytically ! ! D49 D(18,15,17,33) -3.7103 calculate D2E/DX2 analytically ! ! D50 D(14,16,19,17) -0.259 calculate D2E/DX2 analytically ! ! D51 D(14,16,19,20) 179.5046 calculate D2E/DX2 analytically ! ! D52 D(15,17,19,16) 0.1062 calculate D2E/DX2 analytically ! ! D53 D(15,17,19,20) -179.6171 calculate D2E/DX2 analytically ! ! D54 D(33,17,19,16) -176.8764 calculate D2E/DX2 analytically ! ! D55 D(33,17,19,20) 3.4002 calculate D2E/DX2 analytically ! ! D56 D(15,17,33,34) -70.4313 calculate D2E/DX2 analytically ! ! D57 D(15,17,33,35) 167.4149 calculate D2E/DX2 analytically ! ! D58 D(15,17,33,36) 51.0787 calculate D2E/DX2 analytically ! ! D59 D(19,17,33,34) 106.2712 calculate D2E/DX2 analytically ! ! D60 D(19,17,33,35) -15.8825 calculate D2E/DX2 analytically ! ! D61 D(19,17,33,36) -132.2187 calculate D2E/DX2 analytically ! ! D62 D(16,19,20,21) 47.5294 calculate D2E/DX2 analytically ! ! D63 D(16,19,20,22) -128.187 calculate D2E/DX2 analytically ! ! D64 D(17,19,20,21) -132.7633 calculate D2E/DX2 analytically ! ! D65 D(17,19,20,22) 51.5202 calculate D2E/DX2 analytically ! ! D66 D(19,20,21,23) -176.6654 calculate D2E/DX2 analytically ! ! D67 D(19,20,21,24) 4.1999 calculate D2E/DX2 analytically ! ! D68 D(22,20,21,23) -0.5093 calculate D2E/DX2 analytically ! ! D69 D(22,20,21,24) -179.644 calculate D2E/DX2 analytically ! ! D70 D(19,20,22,25) 176.929 calculate D2E/DX2 analytically ! ! D71 D(21,20,22,25) 0.5274 calculate D2E/DX2 analytically ! ! D72 D(20,21,23,25) 0.1938 calculate D2E/DX2 analytically ! ! D73 D(20,21,23,40) 177.3819 calculate D2E/DX2 analytically ! ! D74 D(24,21,23,25) 179.3189 calculate D2E/DX2 analytically ! ! D75 D(24,21,23,40) -3.493 calculate D2E/DX2 analytically ! ! D76 D(20,22,25,23) -0.4292 calculate D2E/DX2 analytically ! ! D77 D(20,22,25,26) 179.0858 calculate D2E/DX2 analytically ! ! D78 D(21,23,25,22) 0.2191 calculate D2E/DX2 analytically ! ! D79 D(21,23,25,26) -179.2169 calculate D2E/DX2 analytically ! ! D80 D(40,23,25,22) -176.8451 calculate D2E/DX2 analytically ! ! D81 D(40,23,25,26) 3.7189 calculate D2E/DX2 analytically ! ! D82 D(21,23,40,41) -70.8647 calculate D2E/DX2 analytically ! ! D83 D(21,23,40,42) 166.9856 calculate D2E/DX2 analytically ! ! D84 D(21,23,40,43) 50.657 calculate D2E/DX2 analytically ! ! D85 D(25,23,40,41) 105.9232 calculate D2E/DX2 analytically ! ! D86 D(25,23,40,42) -16.2265 calculate D2E/DX2 analytically ! ! D87 D(25,23,40,43) -132.5551 calculate D2E/DX2 analytically ! ! D88 D(22,25,26,27) 50.3932 calculate D2E/DX2 analytically ! ! D89 D(22,25,26,28) -125.2718 calculate D2E/DX2 analytically ! ! D90 D(23,25,26,27) -130.2046 calculate D2E/DX2 analytically ! ! D91 D(23,25,26,28) 54.1305 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,29) -177.0978 calculate D2E/DX2 analytically ! ! D93 D(25,26,27,30) 4.1301 calculate D2E/DX2 analytically ! ! D94 D(28,26,27,29) -1.0066 calculate D2E/DX2 analytically ! ! D95 D(28,26,27,30) -179.7788 calculate D2E/DX2 analytically ! ! D96 D(25,26,28,31) 177.47 calculate D2E/DX2 analytically ! ! D97 D(27,26,28,31) 1.1007 calculate D2E/DX2 analytically ! ! D98 D(26,27,29,31) 0.308 calculate D2E/DX2 analytically ! ! D99 D(26,27,29,47) -179.1278 calculate D2E/DX2 analytically ! ! D100 D(30,27,29,31) 179.0637 calculate D2E/DX2 analytically ! ! D101 D(30,27,29,47) -0.3722 calculate D2E/DX2 analytically ! ! D102 D(26,28,31,29) -0.9601 calculate D2E/DX2 analytically ! ! D103 D(26,28,31,32) 178.584 calculate D2E/DX2 analytically ! ! D104 D(27,29,31,28) 0.5604 calculate D2E/DX2 analytically ! ! D105 D(27,29,31,32) -178.9321 calculate D2E/DX2 analytically ! ! D106 D(47,29,31,28) 179.975 calculate D2E/DX2 analytically ! ! D107 D(47,29,31,32) 0.4825 calculate D2E/DX2 analytically ! ! D108 D(27,29,47,48) 179.1718 calculate D2E/DX2 analytically ! ! D109 D(27,29,47,49) 56.2126 calculate D2E/DX2 analytically ! ! D110 D(27,29,47,50) -57.9165 calculate D2E/DX2 analytically ! ! D111 D(31,29,47,48) -0.1804 calculate D2E/DX2 analytically ! ! D112 D(31,29,47,49) -123.1396 calculate D2E/DX2 analytically ! ! D113 D(31,29,47,50) 122.7313 calculate D2E/DX2 analytically ! ! D114 D(17,33,34,37) 179.0405 calculate D2E/DX2 analytically ! ! D115 D(17,33,34,38) -61.0563 calculate D2E/DX2 analytically ! ! D116 D(17,33,34,39) 58.8957 calculate D2E/DX2 analytically ! ! D117 D(35,33,34,37) -58.2436 calculate D2E/DX2 analytically ! ! D118 D(35,33,34,38) 61.6596 calculate D2E/DX2 analytically ! ! D119 D(35,33,34,39) -178.3884 calculate D2E/DX2 analytically ! ! D120 D(36,33,34,37) 57.7703 calculate D2E/DX2 analytically ! ! D121 D(36,33,34,38) 177.6735 calculate D2E/DX2 analytically ! ! D122 D(36,33,34,39) -62.3746 calculate D2E/DX2 analytically ! ! D123 D(23,40,41,44) 178.9993 calculate D2E/DX2 analytically ! ! D124 D(23,40,41,45) -61.0862 calculate D2E/DX2 analytically ! ! D125 D(23,40,41,46) 58.8725 calculate D2E/DX2 analytically ! ! D126 D(42,40,41,44) -58.3703 calculate D2E/DX2 analytically ! ! D127 D(42,40,41,45) 61.5441 calculate D2E/DX2 analytically ! ! D128 D(42,40,41,46) -178.4972 calculate D2E/DX2 analytically ! ! D129 D(43,40,41,44) 57.699 calculate D2E/DX2 analytically ! ! D130 D(43,40,41,45) 177.6134 calculate D2E/DX2 analytically ! ! D131 D(43,40,41,46) -62.4279 calculate D2E/DX2 analytically ! ! D132 D(29,47,48,51) 179.9483 calculate D2E/DX2 analytically ! ! D133 D(29,47,48,52) -60.3762 calculate D2E/DX2 analytically ! ! D134 D(29,47,48,53) 60.2685 calculate D2E/DX2 analytically ! ! D135 D(49,47,48,51) -57.5257 calculate D2E/DX2 analytically ! ! D136 D(49,47,48,52) 62.1498 calculate D2E/DX2 analytically ! ! D137 D(49,47,48,53) -177.2056 calculate D2E/DX2 analytically ! ! D138 D(50,47,48,51) 57.4978 calculate D2E/DX2 analytically ! ! D139 D(50,47,48,52) 177.1733 calculate D2E/DX2 analytically ! ! D140 D(50,47,48,53) -62.1821 calculate D2E/DX2 analytically ! ! D141 D(4,54,55,57) -179.648 calculate D2E/DX2 analytically ! ! D142 D(4,54,55,61) -3.399 calculate D2E/DX2 analytically ! ! D143 D(56,54,55,57) 0.4364 calculate D2E/DX2 analytically ! ! D144 D(56,54,55,61) 176.6854 calculate D2E/DX2 analytically ! ! D145 D(4,54,56,58) 179.4503 calculate D2E/DX2 analytically ! ! D146 D(55,54,56,58) -0.6217 calculate D2E/DX2 analytically ! ! D147 D(54,55,57,58) 0.0546 calculate D2E/DX2 analytically ! ! D148 D(54,55,57,59) 179.7412 calculate D2E/DX2 analytically ! ! D149 D(61,55,57,58) -176.3656 calculate D2E/DX2 analytically ! ! D150 D(61,55,57,59) 3.321 calculate D2E/DX2 analytically ! ! D151 D(54,55,61,62) -104.8934 calculate D2E/DX2 analytically ! ! D152 D(54,55,61,63) 133.6235 calculate D2E/DX2 analytically ! ! D153 D(54,55,61,64) 17.3204 calculate D2E/DX2 analytically ! ! D154 D(57,55,61,62) 71.0038 calculate D2E/DX2 analytically ! ! D155 D(57,55,61,63) -50.4793 calculate D2E/DX2 analytically ! ! D156 D(57,55,61,64) -166.7824 calculate D2E/DX2 analytically ! ! D157 D(54,56,58,57) 0.6528 calculate D2E/DX2 analytically ! ! D158 D(54,56,58,60) -179.7859 calculate D2E/DX2 analytically ! ! D159 D(55,57,58,56) -0.529 calculate D2E/DX2 analytically ! ! D160 D(55,57,58,60) 179.9554 calculate D2E/DX2 analytically ! ! D161 D(59,57,58,56) 179.7844 calculate D2E/DX2 analytically ! ! D162 D(59,57,58,60) 0.2689 calculate D2E/DX2 analytically ! ! D163 D(55,61,62,65) -178.9235 calculate D2E/DX2 analytically ! ! D164 D(55,61,62,66) -58.7861 calculate D2E/DX2 analytically ! ! D165 D(55,61,62,67) 61.1268 calculate D2E/DX2 analytically ! ! D166 D(63,61,62,65) -57.6987 calculate D2E/DX2 analytically ! ! D167 D(63,61,62,66) 62.4388 calculate D2E/DX2 analytically ! ! D168 D(63,61,62,67) -177.6484 calculate D2E/DX2 analytically ! ! D169 D(64,61,62,65) 58.2707 calculate D2E/DX2 analytically ! ! D170 D(64,61,62,66) 178.4081 calculate D2E/DX2 analytically ! ! D171 D(64,61,62,67) -61.679 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Stoichiometry C30H32S5 Framework group C1[X(C30H32S5)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002969 -0.207665 0.376097 2 6 0 -3.513569 -1.195719 1.194803 3 6 0 -4.934216 -1.277643 1.112543 4 6 0 -5.519759 -0.375200 0.260267 5 16 0 -4.286633 0.593859 -0.514239 6 1 0 -5.518798 -1.971669 1.704127 7 6 0 -2.713732 -2.076938 2.122701 8 6 0 -2.527128 -3.511577 1.598695 9 1 0 -3.228486 -2.115220 3.089064 10 1 0 -1.736844 -1.626699 2.311282 11 1 0 -1.969960 -4.115812 2.319908 12 1 0 -3.490564 -3.997687 1.423614 13 1 0 -1.975762 -3.517992 0.655325 14 6 0 -1.636306 0.249576 0.171109 15 6 0 -1.187643 1.543587 0.063385 16 16 0 -0.304631 -0.859343 -0.068495 17 6 0 0.206256 1.678643 -0.200263 18 1 0 -1.848184 2.392960 0.187616 19 6 0 0.836729 0.454845 -0.299773 20 6 0 2.232618 0.114629 -0.549013 21 6 0 2.726939 -0.807442 -1.437346 22 16 0 3.545593 0.804334 0.380521 23 6 0 4.142854 -0.975213 -1.406849 24 1 0 2.083079 -1.351759 -2.117452 25 6 0 4.740910 -0.161772 -0.467054 26 6 0 6.145705 0.006433 -0.108014 27 6 0 6.706815 -0.020658 1.143110 28 16 0 7.370002 0.395282 -1.302400 29 6 0 8.112500 0.242629 1.170735 30 1 0 6.126283 -0.245245 2.029772 31 6 0 8.601835 0.476147 -0.084820 32 1 0 9.618541 0.685597 -0.378474 33 6 0 0.854555 3.026191 -0.408191 34 6 0 0.449660 3.682438 -1.739918 35 1 0 1.940340 2.929778 -0.372875 36 1 0 0.575043 3.686095 0.420792 37 1 0 0.924238 4.661660 -1.847271 38 1 0 0.755067 3.061741 -2.585857 39 1 0 -0.632431 3.823562 -1.803492 40 6 0 4.849516 -1.988491 -2.274615 41 6 0 4.589900 -3.438255 -1.828879 42 1 0 5.923721 -1.799363 -2.270705 43 1 0 4.516151 -1.862835 -3.310876 44 1 0 5.102242 -4.142760 -2.489852 45 1 0 4.952784 -3.601143 -0.810994 46 1 0 3.523204 -3.676640 -1.844714 47 6 0 8.919170 0.239453 2.448092 48 6 0 10.412749 0.522939 2.279346 49 1 0 8.787715 -0.731847 2.940203 50 1 0 8.485349 0.976979 3.134223 51 1 0 10.918381 0.502759 3.247547 52 1 0 10.890653 -0.223952 1.639378 53 1 0 10.584424 1.507447 1.835475 54 6 0 -6.933612 -0.246128 -0.073383 55 6 0 -7.751202 0.863719 -0.141778 56 16 0 -7.823454 -1.707603 -0.471479 57 6 0 -9.091333 0.519001 -0.505765 58 6 0 -9.284604 -0.814686 -0.706485 59 1 0 -9.882152 1.252008 -0.607308 60 1 0 -10.193081 -1.326525 -0.984663 61 6 0 -7.354684 2.279223 0.201577 62 6 0 -7.923090 2.745998 1.553388 63 1 0 -7.708890 2.948230 -0.590795 64 1 0 -6.268146 2.371833 0.219582 65 1 0 -7.631502 3.779711 1.758961 66 1 0 -9.014987 2.695086 1.566594 67 1 0 -7.550628 2.118845 2.367123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438896 0.0270273 0.0261425 Standard basis: 6-311G(d,p) (5D, 7F) There are 862 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4973150790 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 Initial guess read from the checkpoint file: thiophene pentamer.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81433009 A.U. after 1 cycles Convg = 0.5523D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 1 862 NBasis= 862 NAE= 146 NBE= 146 NFC= 0 NFV= 0 NROrb= 862 NOA= 146 NOB= 146 NVA= 716 NVB= 716 **** Warning!!: The largest alpha MO coefficient is 0.12272639D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 7 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. There are 204 degrees of freedom in the 1st order CPHF. 204 vectors were produced by pass 0. AX will form 34 AO Fock derivatives at one time. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 201 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 201 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 201 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 201 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 185 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 91 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 46 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 31 vectors were produced by pass 8. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 25 vectors were produced by pass 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 21 vectors were produced by pass 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 20 vectors were produced by pass 11. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 19 vectors were produced by pass 12. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 18 vectors were produced by pass 13. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 18 vectors were produced by pass 14. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 16 vectors were produced by pass 15. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 15 vectors were produced by pass 16. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 15 vectors were produced by pass 17. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 14 vectors were produced by pass 18. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 13 vectors were produced by pass 19. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 12 vectors were produced by pass 20. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 12 vectors were produced by pass 21. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 12 vectors were produced by pass 22. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 12 vectors were produced by pass 23. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 12 vectors were produced by pass 24. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 12 vectors were produced by pass 25. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 12 vectors were produced by pass 26. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 12 vectors were produced by pass 27. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 12 vectors were produced by pass 28. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 12 vectors were produced by pass 29. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 12 vectors were produced by pass 30. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 12 vectors were produced by pass 31. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 11 vectors were produced by pass 32. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 11 vectors were produced by pass 33. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 11 vectors were produced by pass 34. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 11 vectors were produced by pass 35. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 10 vectors were produced by pass 36. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 10 vectors were produced by pass 37. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 10 vectors were produced by pass 38. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 10 vectors were produced by pass 39. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 9 vectors were produced by pass 40. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 9 vectors were produced by pass 41. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 9 vectors were produced by pass 42. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 9 vectors were produced by pass 43. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 9 vectors were produced by pass 44. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 9 vectors were produced by pass 45. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 9 vectors were produced by pass 46. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 9 vectors were produced by pass 47. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 9 vectors were produced by pass 48. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 9 vectors were produced by pass 49. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 9 vectors were produced by pass 50. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 8 vectors were produced by pass 51. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 8 vectors were produced by pass 52. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 7 vectors were produced by pass 53. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 7 vectors were produced by pass 54. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. 7 vectors were produced by pass 55. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 7 vectors were produced by pass 56. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 6 vectors were produced by pass 57. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 6 vectors were produced by pass 58. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 1 vectors were produced by pass 59. PrismC: NFx= 2048 NFxT= 10 NFxU= 6. 1 vectors were produced by pass 60. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 1 vectors were produced by pass 61. PrismC: NFx= 2048 NFxT= 10 NFxU= 6. 1 vectors were produced by pass 62. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. 1 vectors were produced by pass 63. PrismC: NFx= 2048 NFxT= 10 NFxU= 7. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-10 Conv= 1.00D-12. Inv2: IOpt= 1 Iter= 2 AM= 4.53D-22 Conv= 1.00D-12. Inverted reduced A of dimension 1943 with in-core refinement. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Isotropic polarizability for W= 0.000000 491.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87516 -88.87510 -88.87475 -88.87470 -88.87466 Alpha occ. eigenvalues -- -10.21467 -10.21414 -10.21372 -10.21282 -10.21154 Alpha occ. eigenvalues -- -10.21116 -10.21073 -10.21004 -10.19929 -10.19504 Alpha occ. eigenvalues -- -10.18612 -10.18599 -10.18546 -10.18512 -10.18422 Alpha occ. eigenvalues -- -10.18127 -10.17659 -10.17655 -10.17610 -10.17609 Alpha occ. eigenvalues -- -10.17608 -10.17596 -10.17586 -10.17570 -10.17542 Alpha occ. eigenvalues -- -10.16675 -10.16277 -10.16229 -10.16193 -10.16168 Alpha occ. eigenvalues -- -7.96151 -7.96144 -7.96109 -7.96101 -7.96098 Alpha occ. eigenvalues -- -5.92456 -5.92450 -5.92404 -5.92402 -5.92397 Alpha occ. eigenvalues -- -5.92077 -5.92070 -5.92026 -5.92022 -5.92021 Alpha occ. eigenvalues -- -5.91721 -5.91714 -5.91704 -5.91691 -5.91670 Alpha occ. eigenvalues -- -0.90506 -0.89889 -0.88989 -0.87937 -0.87080 Alpha occ. eigenvalues -- -0.80248 -0.79596 -0.79160 -0.78910 -0.78765 Alpha occ. eigenvalues -- -0.77505 -0.76040 -0.73904 -0.72853 -0.72336 Alpha occ. eigenvalues -- -0.72292 -0.72031 -0.71591 -0.70108 -0.68371 Alpha occ. eigenvalues -- -0.63536 -0.63338 -0.63099 -0.62959 -0.62498 Alpha occ. eigenvalues -- -0.61229 -0.59364 -0.57882 -0.56606 -0.55730 Alpha occ. eigenvalues -- -0.54609 -0.52666 -0.52231 -0.51906 -0.51316 Alpha occ. eigenvalues -- -0.50072 -0.49399 -0.48052 -0.46293 -0.45950 Alpha occ. eigenvalues -- -0.45863 -0.45378 -0.45256 -0.44857 -0.43633 Alpha occ. eigenvalues -- -0.43483 -0.43112 -0.42536 -0.42217 -0.41882 Alpha occ. eigenvalues -- -0.41428 -0.40933 -0.40688 -0.40517 -0.40100 Alpha occ. eigenvalues -- -0.39995 -0.39454 -0.39336 -0.38992 -0.38617 Alpha occ. eigenvalues -- -0.37928 -0.37274 -0.37179 -0.37081 -0.36686 Alpha occ. eigenvalues -- -0.36593 -0.36415 -0.36212 -0.35942 -0.35689 Alpha occ. eigenvalues -- -0.35451 -0.35073 -0.34699 -0.34665 -0.34626 Alpha occ. eigenvalues -- -0.34311 -0.33973 -0.33680 -0.33455 -0.33233 Alpha occ. eigenvalues -- -0.33181 -0.27963 -0.26084 -0.25188 -0.25123 Alpha occ. eigenvalues -- -0.25095 -0.24924 -0.24806 -0.23879 -0.21650 Alpha occ. eigenvalues -- -0.19942 Alpha virt. eigenvalues -- -0.05970 -0.04411 -0.02380 -0.00944 0.00205 Alpha virt. eigenvalues -- 0.00898 0.00964 0.01456 0.01906 0.02450 Alpha virt. eigenvalues -- 0.03609 0.03975 0.04532 0.04620 0.04842 Alpha virt. eigenvalues -- 0.05348 0.05360 0.06100 0.06334 0.06657 Alpha virt. eigenvalues -- 0.06760 0.07076 0.07211 0.07556 0.07759 Alpha virt. eigenvalues -- 0.07969 0.08515 0.08879 0.09178 0.09458 Alpha virt. eigenvalues -- 0.09796 0.10189 0.10381 0.10780 0.10997 Alpha virt. eigenvalues -- 0.11528 0.11596 0.11786 0.11884 0.12202 Alpha virt. eigenvalues -- 0.12550 0.12609 0.12794 0.12975 0.13279 Alpha virt. eigenvalues -- 0.13855 0.14184 0.14187 0.14782 0.14859 Alpha virt. eigenvalues -- 0.15186 0.15505 0.16682 0.16847 0.17643 Alpha virt. eigenvalues -- 0.18569 0.18598 0.19419 0.19491 0.20370 Alpha virt. eigenvalues -- 0.20839 0.21068 0.21392 0.21744 0.22087 Alpha virt. eigenvalues -- 0.22264 0.22452 0.22931 0.23140 0.23454 Alpha virt. eigenvalues -- 0.23782 0.24172 0.24568 0.24895 0.25832 Alpha virt. eigenvalues -- 0.26297 0.26576 0.27403 0.27823 0.28555 Alpha virt. eigenvalues -- 0.29070 0.29675 0.29697 0.29801 0.30023 Alpha virt. eigenvalues -- 0.30127 0.30144 0.30397 0.30522 0.30938 Alpha virt. eigenvalues -- 0.31071 0.31689 0.32537 0.32871 0.33032 Alpha virt. eigenvalues -- 0.33498 0.34000 0.34490 0.34725 0.34960 Alpha virt. eigenvalues -- 0.35813 0.35943 0.36100 0.36998 0.37089 Alpha virt. eigenvalues -- 0.37333 0.37647 0.38245 0.38600 0.39005 Alpha virt. eigenvalues -- 0.39523 0.39819 0.40344 0.40703 0.41053 Alpha virt. eigenvalues -- 0.41166 0.41883 0.42062 0.42706 0.43235 Alpha virt. eigenvalues -- 0.43452 0.43741 0.44577 0.45041 0.45262 Alpha virt. eigenvalues -- 0.45598 0.45908 0.45982 0.46703 0.47203 Alpha virt. eigenvalues -- 0.47644 0.48033 0.48280 0.48788 0.48991 Alpha virt. eigenvalues -- 0.49806 0.50273 0.50870 0.51339 0.52078 Alpha virt. eigenvalues -- 0.52463 0.52638 0.52902 0.53449 0.53957 Alpha virt. eigenvalues -- 0.54155 0.54321 0.54421 0.54598 0.54850 Alpha virt. eigenvalues -- 0.54980 0.55845 0.56005 0.56440 0.56569 Alpha virt. eigenvalues -- 0.56803 0.56898 0.56977 0.57349 0.57867 Alpha virt. eigenvalues -- 0.58050 0.58128 0.58680 0.58812 0.58981 Alpha virt. eigenvalues -- 0.59097 0.59327 0.59363 0.59614 0.59709 Alpha virt. eigenvalues -- 0.60067 0.60089 0.60209 0.60399 0.60714 Alpha virt. eigenvalues -- 0.60830 0.61622 0.61972 0.62236 0.62502 Alpha virt. eigenvalues -- 0.62690 0.62971 0.63139 0.63224 0.63496 Alpha virt. eigenvalues -- 0.63770 0.64144 0.64519 0.65016 0.65202 Alpha virt. eigenvalues -- 0.65547 0.65977 0.66292 0.66581 0.67084 Alpha virt. eigenvalues -- 0.67353 0.67557 0.67705 0.68051 0.69190 Alpha virt. eigenvalues -- 0.69489 0.70049 0.70485 0.70749 0.71125 Alpha virt. eigenvalues -- 0.72274 0.72401 0.72683 0.73907 0.74232 Alpha virt. eigenvalues -- 0.74962 0.75028 0.75380 0.76926 0.77774 Alpha virt. eigenvalues -- 0.77843 0.78297 0.79028 0.79335 0.79406 Alpha virt. eigenvalues -- 0.79967 0.80592 0.81059 0.81264 0.82051 Alpha virt. eigenvalues -- 0.82586 0.83141 0.83436 0.84042 0.84471 Alpha virt. eigenvalues -- 0.84947 0.85880 0.86224 0.86620 0.86934 Alpha virt. eigenvalues -- 0.87461 0.88285 0.88563 0.89276 0.89485 Alpha virt. eigenvalues -- 0.89956 0.90311 0.90836 0.91049 0.91518 Alpha virt. eigenvalues -- 0.92649 0.92855 0.92998 0.93465 0.93911 Alpha virt. eigenvalues -- 0.94340 0.94747 0.95210 0.95440 0.96094 Alpha virt. eigenvalues -- 0.96456 0.96982 0.97566 0.98293 0.98561 Alpha virt. eigenvalues -- 0.99327 0.99708 1.01150 1.01698 1.03005 Alpha virt. eigenvalues -- 1.04431 1.05187 1.05641 1.06841 1.06997 Alpha virt. eigenvalues -- 1.07596 1.08148 1.08742 1.09101 1.09480 Alpha virt. eigenvalues -- 1.10184 1.10513 1.11366 1.11821 1.12002 Alpha virt. eigenvalues -- 1.12717 1.13302 1.14467 1.15198 1.16351 Alpha virt. eigenvalues -- 1.16753 1.17724 1.17999 1.19196 1.19832 Alpha virt. eigenvalues -- 1.20069 1.20589 1.20949 1.22740 1.23836 Alpha virt. eigenvalues -- 1.24095 1.24477 1.24935 1.26426 1.26860 Alpha virt. eigenvalues -- 1.27877 1.28112 1.28456 1.30021 1.33222 Alpha virt. eigenvalues -- 1.34514 1.35269 1.35715 1.36341 1.37402 Alpha virt. eigenvalues -- 1.40179 1.41072 1.41682 1.41838 1.42270 Alpha virt. eigenvalues -- 1.42528 1.42998 1.44304 1.44429 1.45118 Alpha virt. eigenvalues -- 1.45272 1.45583 1.45807 1.45957 1.46068 Alpha virt. eigenvalues -- 1.46149 1.46412 1.46654 1.46936 1.47052 Alpha virt. eigenvalues -- 1.47245 1.47977 1.48627 1.48879 1.49767 Alpha virt. eigenvalues -- 1.50281 1.50632 1.51291 1.51553 1.51686 Alpha virt. eigenvalues -- 1.52468 1.52744 1.52869 1.53053 1.54045 Alpha virt. eigenvalues -- 1.54129 1.54461 1.55208 1.55432 1.55794 Alpha virt. eigenvalues -- 1.56242 1.56485 1.56835 1.57110 1.57454 Alpha virt. eigenvalues -- 1.57699 1.58272 1.58306 1.58923 1.59097 Alpha virt. eigenvalues -- 1.59351 1.60296 1.60762 1.61095 1.61248 Alpha virt. eigenvalues -- 1.61429 1.62491 1.62632 1.62893 1.63447 Alpha virt. eigenvalues -- 1.63771 1.64241 1.65503 1.65881 1.66451 Alpha virt. eigenvalues -- 1.66775 1.67611 1.68066 1.68764 1.69012 Alpha virt. eigenvalues -- 1.69244 1.69515 1.69947 1.70119 1.70254 Alpha virt. eigenvalues -- 1.70382 1.70826 1.71291 1.71595 1.71674 Alpha virt. eigenvalues -- 1.72608 1.73760 1.74203 1.75137 1.75533 Alpha virt. eigenvalues -- 1.75850 1.75984 1.76600 1.76985 1.77693 Alpha virt. eigenvalues -- 1.78643 1.78875 1.79420 1.80042 1.80595 Alpha virt. eigenvalues -- 1.81051 1.81182 1.81321 1.82360 1.83129 Alpha virt. eigenvalues -- 1.83840 1.85199 1.85396 1.85974 1.86311 Alpha virt. eigenvalues -- 1.87171 1.88041 1.88582 1.90191 1.90468 Alpha virt. eigenvalues -- 1.91202 1.91689 1.91964 1.93106 1.93542 Alpha virt. eigenvalues -- 1.93695 1.94341 1.94678 1.96051 1.96741 Alpha virt. eigenvalues -- 1.97114 1.97608 1.98294 1.98711 1.99397 Alpha virt. eigenvalues -- 1.99656 2.00057 2.00973 2.01111 2.02598 Alpha virt. eigenvalues -- 2.03526 2.03744 2.04198 2.04573 2.05369 Alpha virt. eigenvalues -- 2.05786 2.06349 2.06636 2.06729 2.07673 Alpha virt. eigenvalues -- 2.08151 2.08479 2.09123 2.09704 2.10057 Alpha virt. eigenvalues -- 2.10770 2.11096 2.11737 2.12655 2.12981 Alpha virt. eigenvalues -- 2.13941 2.14115 2.14392 2.15065 2.15679 Alpha virt. eigenvalues -- 2.15964 2.16441 2.16802 2.17563 2.17799 Alpha virt. eigenvalues -- 2.18268 2.19006 2.20505 2.21131 2.22316 Alpha virt. eigenvalues -- 2.23086 2.24178 2.24967 2.26333 2.26592 Alpha virt. eigenvalues -- 2.27762 2.28648 2.29773 2.30810 2.31238 Alpha virt. eigenvalues -- 2.31966 2.32813 2.33447 2.34227 2.35201 Alpha virt. eigenvalues -- 2.35448 2.36033 2.37313 2.37669 2.39917 Alpha virt. eigenvalues -- 2.40057 2.40522 2.40969 2.41276 2.41771 Alpha virt. eigenvalues -- 2.42441 2.42859 2.43445 2.44159 2.45918 Alpha virt. eigenvalues -- 2.46490 2.47409 2.47473 2.48060 2.48314 Alpha virt. eigenvalues -- 2.48448 2.49668 2.50531 2.51317 2.51523 Alpha virt. eigenvalues -- 2.51826 2.52513 2.52924 2.53210 2.54697 Alpha virt. eigenvalues -- 2.55051 2.55446 2.56189 2.56225 2.56622 Alpha virt. eigenvalues -- 2.57121 2.57625 2.57983 2.58362 2.58708 Alpha virt. eigenvalues -- 2.59233 2.59601 2.60474 2.60863 2.61344 Alpha virt. eigenvalues -- 2.61941 2.62701 2.63066 2.63202 2.63447 Alpha virt. eigenvalues -- 2.64453 2.65556 2.66550 2.67447 2.67687 Alpha virt. eigenvalues -- 2.68355 2.68443 2.69077 2.69634 2.69922 Alpha virt. eigenvalues -- 2.70375 2.70440 2.70953 2.71619 2.72180 Alpha virt. eigenvalues -- 2.73285 2.73991 2.74708 2.75042 2.76372 Alpha virt. eigenvalues -- 2.77097 2.77441 2.77540 2.79767 2.80284 Alpha virt. eigenvalues -- 2.80744 2.81526 2.81965 2.82276 2.83111 Alpha virt. eigenvalues -- 2.83849 2.84471 2.85485 2.87504 2.88296 Alpha virt. eigenvalues -- 2.88836 2.92139 2.92859 2.93166 2.93726 Alpha virt. eigenvalues -- 2.94670 2.95147 2.96827 2.97856 2.98277 Alpha virt. eigenvalues -- 2.99646 3.00749 3.02028 3.03145 3.03610 Alpha virt. eigenvalues -- 3.03932 3.08360 3.09835 3.11464 3.11960 Alpha virt. eigenvalues -- 3.12662 3.13153 3.14212 3.14845 3.17263 Alpha virt. eigenvalues -- 3.17800 3.22890 3.23574 3.24309 3.25274 Alpha virt. eigenvalues -- 3.27332 3.27637 3.28748 3.29561 3.30762 Alpha virt. eigenvalues -- 3.32483 3.34113 3.35517 3.36985 3.37270 Alpha virt. eigenvalues -- 3.40276 3.40878 3.42769 3.43584 3.46119 Alpha virt. eigenvalues -- 3.49424 3.61875 3.65672 3.66035 3.66971 Alpha virt. eigenvalues -- 3.68295 3.79004 3.79764 3.79798 3.79992 Alpha virt. eigenvalues -- 3.80037 3.80094 3.80114 3.80196 3.80235 Alpha virt. eigenvalues -- 3.80382 3.80465 3.82992 3.83100 3.83235 Alpha virt. eigenvalues -- 3.83346 3.89977 3.92665 3.97193 4.02482 Alpha virt. eigenvalues -- 4.06962 4.08510 4.18901 4.18967 4.19070 Alpha virt. eigenvalues -- 4.19713 4.23219 4.27375 4.30654 4.32700 Alpha virt. eigenvalues -- 4.33976 4.40378 4.42257 4.46368 4.53638 Alpha virt. eigenvalues -- 4.64693 7.80353 7.81393 7.81827 7.82016 Alpha virt. eigenvalues -- 7.82307 17.20718 17.21185 17.22154 17.23093 Alpha virt. eigenvalues -- 17.24576 17.40545 17.41754 17.45768 17.46600 Alpha virt. eigenvalues -- 17.48715 17.49172 17.49848 17.50411 17.51396 Alpha virt. eigenvalues -- 17.54072 23.39368 23.46751 23.55299 23.62574 Alpha virt. eigenvalues -- 23.67220 23.75805 23.77762 23.79337 23.80489 Alpha virt. eigenvalues -- 23.81495 23.86022 23.86469 23.86570 23.86867 Alpha virt. eigenvalues -- 23.86939 23.93782 23.94220 23.94407 23.94596 Alpha virt. eigenvalues -- 23.94778 24.05809 24.06838 24.08308 24.09369 Alpha virt. eigenvalues -- 24.11748 24.12458 24.13290 24.13564 24.14115 Alpha virt. eigenvalues -- 24.16188 188.92027 188.93390 188.94036 188.94337 Alpha virt. eigenvalues -- 188.94587 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.235157 2 C 0.007746 3 C -0.019148 4 C -0.203843 5 S 0.297936 6 H 0.098338 7 C -0.232137 8 C -0.272209 9 H 0.119704 10 H 0.132797 11 H 0.107898 12 H 0.105805 13 H 0.112466 14 C -0.238407 15 C -0.012589 16 S 0.319987 17 C -0.023133 18 H 0.099579 19 C -0.237997 20 C -0.232542 21 C -0.016133 22 S 0.298684 23 C -0.023144 24 H 0.100543 25 C -0.207101 26 C -0.249226 27 C -0.023529 28 S 0.274815 29 C -0.066016 30 H 0.099048 31 C -0.265843 32 H 0.122567 33 C -0.195557 34 C -0.281018 35 H 0.120991 36 H 0.120069 37 H 0.107328 38 H 0.114893 39 H 0.105079 40 C -0.194614 41 C -0.281224 42 H 0.119889 43 H 0.120313 44 H 0.106838 45 H 0.113708 46 H 0.105742 47 C -0.175942 48 C -0.323347 49 H 0.123059 50 H 0.123875 51 H 0.111607 52 H 0.112712 53 H 0.113293 54 C -0.256187 55 C -0.004601 56 S 0.278413 57 C -0.056622 58 C -0.275878 59 H 0.092317 60 H 0.130525 61 C -0.196662 62 C -0.280888 63 H 0.119480 64 H 0.117532 65 H 0.106343 66 H 0.104258 67 H 0.114519 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.235157 2 C 0.007746 3 C 0.079190 4 C -0.203843 5 S 0.297936 6 H 0.000000 7 C 0.020365 8 C 0.053960 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.238407 15 C 0.086990 16 S 0.319987 17 C -0.023133 18 H 0.000000 19 C -0.237997 20 C -0.232542 21 C 0.084410 22 S 0.298684 23 C -0.023144 24 H 0.000000 25 C -0.207101 26 C -0.249226 27 C 0.075519 28 S 0.274815 29 C -0.066016 30 H 0.000000 31 C -0.143276 32 H 0.000000 33 C 0.045503 34 C 0.046281 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.045588 41 C 0.045064 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.070992 48 C 0.014264 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.256187 55 C -0.004601 56 S 0.278413 57 C 0.035695 58 C -0.145353 59 H 0.000000 60 H 0.000000 61 C 0.040350 62 C 0.044231 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.050193 2 C -0.020952 3 C -0.158136 4 C 0.086909 5 S -0.066286 6 H 0.043766 7 C 0.128798 8 C 0.069829 9 H -0.051566 10 H -0.017820 11 H -0.037697 12 H -0.014760 13 H -0.005933 14 C 0.128324 15 C -0.167459 16 S -0.066550 17 C -0.020550 18 H 0.047648 19 C 0.025429 20 C 0.158234 21 C -0.155731 22 S -0.089432 23 C -0.034429 24 H 0.052727 25 C 0.024621 26 C 0.200980 27 C -0.147644 28 S -0.077240 29 C -0.024666 30 H 0.065482 31 C -0.157567 32 H 0.066687 33 C 0.133773 34 C 0.063899 35 H -0.019853 36 H -0.044140 37 H -0.043395 38 H -0.005532 39 H -0.014683 40 C 0.134733 41 C 0.062849 42 H -0.019211 43 H -0.042932 44 H -0.046170 45 H -0.006875 46 H -0.013054 47 C 0.164285 48 C 0.057141 49 H -0.053374 50 H -0.051952 51 H -0.033180 52 H -0.008564 53 H -0.008127 54 C 0.121730 55 C -0.030555 56 S -0.038381 57 C -0.130544 58 C -0.141382 59 H 0.037349 60 H 0.064699 61 C 0.133275 62 C 0.073316 63 H -0.049569 64 H -0.015705 65 H -0.037389 66 H -0.020079 67 H -0.007616 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050193 2 C -0.020952 3 C -0.114370 4 C 0.086909 5 S -0.066286 6 H 0.000000 7 C 0.059412 8 C 0.011438 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.128324 15 C -0.119811 16 S -0.066550 17 C -0.020550 18 H 0.000000 19 C 0.025429 20 C 0.158234 21 C -0.103003 22 S -0.089432 23 C -0.034429 24 H 0.000000 25 C 0.024621 26 C 0.200980 27 C -0.082162 28 S -0.077240 29 C -0.024666 30 H 0.000000 31 C -0.090879 32 H 0.000000 33 C 0.069781 34 C 0.000289 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.072590 41 C -0.003250 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.058959 48 C 0.007270 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C 0.121730 55 C -0.030555 56 S -0.038381 57 C -0.093195 58 C -0.076683 59 H 0.000000 60 H 0.000000 61 C 0.068001 62 C 0.008233 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39294.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4596 Y= 0.3309 Z= 1.1300 Tot= 1.2639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.1824 YY= -239.3284 ZZ= -244.3150 XY= -5.8481 XZ= 3.9939 YZ= -0.1829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.4262 YY= -7.7198 ZZ= -12.7064 XY= -5.8481 XZ= 3.9939 YZ= -0.1829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7336 YYY= 13.3576 ZZZ= 12.0774 XYY= -36.7777 XXY= 26.6025 XXZ= 38.3103 XZZ= 49.4517 YZZ= -15.1545 YYZ= 0.4862 XYZ= 16.2961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43320.5040 YYYY= -4190.2349 ZZZZ= -2351.4438 XXXY= -7.7359 XXXZ= 877.7753 YYYX= -31.1516 YYYZ= -1.6249 ZZZX= 34.8046 ZZZY= 2.9692 XXYY= -8702.2651 XXZZ= -8431.3068 YYZZ= -1084.5941 XXYZ= 33.3984 YYXZ= -26.1417 ZZXY= 4.2187 N-N= 4.254497315079D+03 E-N=-1.593961916733D+04 KE= 3.145797136281D+03 Exact polarizability: 769.736 4.651 387.713 17.192 0.678 317.411 Approx polarizability: 946.899 11.519 654.149 15.936 -1.559 554.656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000390 0.000001995 -0.000000202 2 6 0.000000234 0.000000425 -0.000000388 3 6 -0.000000756 0.000001571 0.000004470 4 6 0.000001164 0.000005874 -0.000010617 5 16 0.000001203 -0.000002370 0.000003315 6 1 0.000001059 -0.000001077 -0.000001343 7 6 0.000000753 -0.000000022 -0.000000630 8 6 0.000000095 0.000001247 -0.000000118 9 1 0.000000631 0.000000768 -0.000000063 10 1 0.000000057 -0.000000432 -0.000000221 11 1 0.000000505 0.000000224 -0.000000150 12 1 0.000000512 0.000000132 -0.000000342 13 1 0.000000348 -0.000000003 -0.000000043 14 6 0.000000073 0.000000971 -0.000000354 15 6 -0.000000334 0.000000811 0.000000083 16 16 -0.000000852 -0.000001905 0.000001110 17 6 0.000002033 0.000000080 -0.000000556 18 1 0.000000182 0.000000208 -0.000000463 19 6 0.000000941 -0.000001006 0.000000240 20 6 -0.000002368 0.000001403 -0.000000001 21 6 0.000001055 -0.000000114 0.000000186 22 16 0.000000049 -0.000000554 0.000001013 23 6 -0.000003240 -0.000001480 -0.000001296 24 1 -0.000000128 -0.000000367 0.000000086 25 6 0.000000497 -0.000000609 0.000001058 26 6 -0.000000468 -0.000001437 0.000000725 27 6 0.000000614 -0.000000411 0.000000288 28 16 -0.000000224 0.000000045 0.000001368 29 6 -0.000000207 -0.000000599 0.000001782 30 1 -0.000000046 -0.000000574 0.000000735 31 6 -0.000000332 -0.000001895 0.000000210 32 1 -0.000000623 -0.000001070 0.000000783 33 6 -0.000000893 0.000000740 0.000000113 34 6 -0.000000599 -0.000000718 -0.000000066 35 1 -0.000000332 0.000000449 0.000000295 36 1 -0.000000177 -0.000000394 -0.000000076 37 1 -0.000000542 -0.000000116 0.000000160 38 1 -0.000000441 0.000000163 -0.000000249 39 1 -0.000000227 0.000000137 -0.000000305 40 6 0.000001111 -0.000000041 -0.000001915 41 6 -0.000000459 -0.000000476 0.000002452 42 1 -0.000000562 -0.000000203 0.000000874 43 1 -0.000001002 -0.000000389 0.000000481 44 1 -0.000000515 -0.000000621 0.000000509 45 1 -0.000000099 -0.000000848 -0.000000248 46 1 -0.000000504 -0.000000569 0.000000091 47 6 -0.000000434 -0.000000861 0.000000239 48 6 0.000000035 -0.000000852 0.000001338 49 1 -0.000000011 -0.000001479 0.000001137 50 1 0.000000111 -0.000001054 0.000000617 51 1 0.000000007 -0.000001345 0.000001205 52 1 -0.000000220 -0.000001294 0.000001042 53 1 -0.000000060 -0.000001292 0.000001080 54 6 0.000000255 -0.000001994 0.000000479 55 6 -0.000000312 0.000000711 0.000002024 56 16 -0.000004501 0.000000534 0.000001077 57 6 0.000000230 -0.000000345 -0.000001207 58 6 0.000003782 0.000003820 -0.000001304 59 1 -0.000000081 0.000001391 -0.000000703 60 1 0.000000607 0.000000618 -0.000002026 61 6 -0.000000292 0.000003895 -0.000006240 62 6 0.000001313 -0.000004608 0.000001682 63 1 -0.000000292 0.000000503 -0.000000594 64 1 0.000001647 0.000001938 0.000000257 65 1 0.000000929 0.000001351 0.000000303 66 1 -0.000000866 0.000002177 -0.000001753 67 1 0.000001362 0.000001242 -0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010617 RMS 0.000001530 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4973150790 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 The nuclear repulsion energy is now 4254.4973150790 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81536499 A.U. after 11 cycles Convg = 0.7670D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 1 862 NBasis= 862 NAE= 146 NBE= 146 NFC= 0 NFV= 0 NROrb= 862 NOA= 146 NOB= 146 NVA= 716 NVB= 716 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 7 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 8. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 11. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 12. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 13. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 14. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 15. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 16. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 17. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 18. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 19. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 20. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 21. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 22. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 23. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 2 vectors were produced by pass 24. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 1 vectors were produced by pass 25. PrismC: NFx= 2048 NFxT= 10 NFxU= 8. Inv2: IOpt= 1 Iter= 1 AM= 1.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 75 with in-core refinement. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Isotropic polarizability for W= 0.000000 493.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89467 -88.88421 -88.87367 -88.86304 -88.85308 Alpha occ. eigenvalues -- -10.23176 -10.22241 -10.22126 -10.21646 -10.21244 Alpha occ. eigenvalues -- -10.21047 -10.20779 -10.20630 -10.20157 -10.20053 Alpha occ. eigenvalues -- -10.19781 -10.19718 -10.19429 -10.18981 -10.18923 Alpha occ. eigenvalues -- -10.18670 -10.18374 -10.17799 -10.17663 -10.17617 Alpha occ. eigenvalues -- -10.17575 -10.17247 -10.16809 -10.16468 -10.16296 Alpha occ. eigenvalues -- -10.16228 -10.15511 -10.15422 -10.15183 -10.13924 Alpha occ. eigenvalues -- -7.98102 -7.97055 -7.96003 -7.94938 -7.93941 Alpha occ. eigenvalues -- -5.94397 -5.94023 -5.93692 -5.93359 -5.92980 Alpha occ. eigenvalues -- -5.92627 -5.92309 -5.91930 -5.91572 -5.91244 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occ. eigenvalues -- -0.36973 -0.36475 -0.36200 -0.35868 -0.35731 Alpha occ. eigenvalues -- -0.35673 -0.34965 -0.34679 -0.34369 -0.34323 Alpha occ. eigenvalues -- -0.33668 -0.33551 -0.33369 -0.32792 -0.32026 Alpha occ. eigenvalues -- -0.31389 -0.28470 -0.26989 -0.26025 -0.25909 Alpha occ. eigenvalues -- -0.24930 -0.23924 -0.23682 -0.22747 -0.21939 Alpha occ. eigenvalues -- -0.19047 Alpha virt. eigenvalues -- -0.06309 -0.04595 -0.02501 -0.00870 -0.00222 Alpha virt. eigenvalues -- 0.00206 0.00843 0.01255 0.01959 0.02253 Alpha virt. eigenvalues -- 0.02811 0.03666 0.03876 0.03974 0.04688 Alpha virt. eigenvalues -- 0.04873 0.05258 0.05789 0.06029 0.06446 Alpha virt. eigenvalues -- 0.06895 0.07098 0.07223 0.07469 0.08096 Alpha virt. eigenvalues -- 0.08175 0.08433 0.08875 0.09255 0.09335 Alpha virt. eigenvalues -- 0.09512 0.09771 0.10147 0.10319 0.10757 Alpha virt. eigenvalues -- 0.10837 0.11395 0.11413 0.11653 0.12026 Alpha virt. eigenvalues -- 0.12049 0.12580 0.13057 0.13410 0.13666 Alpha virt. eigenvalues -- 0.13806 0.14363 0.14601 0.14939 0.15417 Alpha virt. eigenvalues -- 0.15745 0.16246 0.16895 0.17092 0.17371 Alpha virt. eigenvalues -- 0.17775 0.18551 0.18962 0.19162 0.20045 Alpha virt. eigenvalues -- 0.20189 0.20421 0.21228 0.21854 0.22222 Alpha virt. eigenvalues -- 0.22700 0.23197 0.23277 0.23557 0.23872 Alpha virt. eigenvalues -- 0.24161 0.24541 0.24776 0.25210 0.25610 Alpha virt. eigenvalues -- 0.26168 0.26663 0.26933 0.27255 0.27663 Alpha virt. eigenvalues -- 0.27887 0.28583 0.28915 0.29227 0.29587 Alpha virt. eigenvalues -- 0.30102 0.30854 0.30940 0.31504 0.31826 Alpha virt. eigenvalues -- 0.32041 0.32081 0.32612 0.33031 0.33191 Alpha virt. eigenvalues -- 0.33359 0.33779 0.34098 0.34336 0.34902 Alpha virt. eigenvalues -- 0.35411 0.35581 0.35969 0.36335 0.36694 Alpha virt. eigenvalues -- 0.37194 0.37436 0.38507 0.39038 0.39459 Alpha virt. eigenvalues -- 0.39622 0.40099 0.40200 0.40550 0.41168 Alpha virt. eigenvalues -- 0.41757 0.42035 0.42352 0.42672 0.43044 Alpha virt. eigenvalues -- 0.43366 0.44055 0.44368 0.44960 0.45344 Alpha virt. eigenvalues -- 0.45867 0.46014 0.46305 0.46699 0.47223 Alpha virt. eigenvalues -- 0.47518 0.47993 0.48308 0.48741 0.49481 Alpha virt. eigenvalues -- 0.49963 0.50414 0.50791 0.51037 0.51398 Alpha virt. eigenvalues -- 0.51895 0.52495 0.52685 0.53003 0.53219 Alpha virt. eigenvalues -- 0.53693 0.53763 0.54123 0.54278 0.54643 Alpha virt. eigenvalues -- 0.55178 0.55700 0.55926 0.56111 0.56343 Alpha virt. eigenvalues -- 0.56389 0.56448 0.56603 0.56900 0.57409 Alpha virt. eigenvalues -- 0.57513 0.57841 0.58357 0.58596 0.58690 Alpha virt. eigenvalues -- 0.58899 0.59286 0.59557 0.59656 0.59862 Alpha virt. eigenvalues -- 0.60046 0.60249 0.60585 0.60743 0.60869 Alpha virt. eigenvalues -- 0.61194 0.61632 0.61783 0.61927 0.62204 Alpha virt. eigenvalues -- 0.62444 0.62755 0.62971 0.63209 0.63946 Alpha virt. eigenvalues -- 0.64281 0.64502 0.64723 0.64930 0.64989 Alpha virt. eigenvalues -- 0.65779 0.65865 0.66292 0.66503 0.67650 Alpha virt. eigenvalues -- 0.68022 0.68118 0.68174 0.68672 0.68904 Alpha virt. eigenvalues -- 0.69586 0.70439 0.70640 0.71115 0.71341 Alpha virt. eigenvalues -- 0.71824 0.72193 0.72885 0.73367 0.74204 Alpha virt. eigenvalues -- 0.74815 0.75947 0.76620 0.77074 0.77104 Alpha virt. eigenvalues -- 0.78249 0.78628 0.79123 0.79790 0.80122 Alpha virt. eigenvalues -- 0.80634 0.80820 0.81025 0.81248 0.81661 Alpha virt. eigenvalues -- 0.81834 0.82111 0.83075 0.83963 0.84588 Alpha virt. eigenvalues -- 0.85330 0.85671 0.86008 0.86328 0.87055 Alpha virt. eigenvalues -- 0.87496 0.87927 0.88487 0.88809 0.89471 Alpha virt. eigenvalues -- 0.90086 0.90785 0.91409 0.91485 0.91522 Alpha virt. eigenvalues -- 0.91775 0.92053 0.92599 0.93488 0.94257 Alpha virt. eigenvalues -- 0.94662 0.94921 0.95191 0.95528 0.95879 Alpha virt. eigenvalues -- 0.96860 0.97349 0.97745 0.97983 0.98879 Alpha virt. eigenvalues -- 0.99942 1.00206 1.00619 1.01855 1.03530 Alpha virt. eigenvalues -- 1.04793 1.05108 1.05921 1.06211 1.06402 Alpha virt. eigenvalues -- 1.07377 1.08344 1.08862 1.09522 1.10048 Alpha virt. eigenvalues -- 1.10194 1.10645 1.11186 1.11582 1.12196 Alpha virt. eigenvalues -- 1.12665 1.13524 1.14857 1.15877 1.16433 Alpha virt. eigenvalues -- 1.17273 1.17875 1.18093 1.18415 1.19476 Alpha virt. eigenvalues -- 1.19994 1.20658 1.21190 1.21800 1.23005 Alpha virt. eigenvalues -- 1.23220 1.24368 1.25750 1.25927 1.26235 Alpha virt. eigenvalues -- 1.27020 1.28239 1.29176 1.30437 1.32940 Alpha virt. eigenvalues -- 1.34771 1.35825 1.36849 1.37675 1.38110 Alpha virt. eigenvalues -- 1.38751 1.39438 1.40820 1.41157 1.41765 Alpha virt. eigenvalues -- 1.42334 1.42662 1.43367 1.43442 1.43577 Alpha virt. eigenvalues -- 1.44104 1.44598 1.44912 1.45458 1.46074 Alpha virt. eigenvalues -- 1.46118 1.46680 1.46737 1.47076 1.47603 Alpha virt. eigenvalues -- 1.48237 1.48452 1.48576 1.49199 1.49456 Alpha virt. eigenvalues -- 1.49871 1.50631 1.50864 1.51741 1.52006 Alpha virt. eigenvalues -- 1.52064 1.53176 1.53202 1.53254 1.54131 Alpha virt. eigenvalues -- 1.54560 1.54605 1.55074 1.55451 1.55521 Alpha virt. eigenvalues -- 1.55971 1.56400 1.56762 1.57285 1.57354 Alpha virt. eigenvalues -- 1.57612 1.57983 1.58396 1.58634 1.59014 Alpha virt. eigenvalues -- 1.59642 1.59860 1.60252 1.60858 1.61114 Alpha virt. eigenvalues -- 1.61328 1.62268 1.62673 1.63001 1.63622 Alpha virt. eigenvalues -- 1.64155 1.64929 1.65465 1.66139 1.66466 Alpha virt. eigenvalues -- 1.66741 1.67113 1.67717 1.67837 1.68686 Alpha virt. eigenvalues -- 1.69194 1.69480 1.69885 1.70010 1.70445 Alpha virt. eigenvalues -- 1.71093 1.71248 1.72027 1.72670 1.72834 Alpha virt. eigenvalues -- 1.73036 1.73491 1.73551 1.74111 1.74960 Alpha virt. eigenvalues -- 1.75709 1.75959 1.76472 1.76949 1.77730 Alpha virt. eigenvalues -- 1.78097 1.78542 1.78905 1.80292 1.80511 Alpha virt. eigenvalues -- 1.80792 1.81385 1.82033 1.82551 1.83875 Alpha virt. eigenvalues -- 1.84276 1.84862 1.84964 1.86762 1.86971 Alpha virt. eigenvalues -- 1.87320 1.88215 1.89126 1.89465 1.90080 Alpha virt. eigenvalues -- 1.90391 1.91540 1.92462 1.92595 1.93023 Alpha virt. eigenvalues -- 1.94105 1.94442 1.95085 1.95605 1.96395 Alpha virt. eigenvalues -- 1.96919 1.97581 1.98403 1.98818 1.99872 Alpha virt. eigenvalues -- 2.00027 2.00928 2.01271 2.01342 2.01953 Alpha virt. eigenvalues -- 2.02899 2.03484 2.03954 2.04473 2.04629 Alpha virt. eigenvalues -- 2.04993 2.06306 2.07007 2.07051 2.07327 Alpha virt. eigenvalues -- 2.08369 2.09350 2.09529 2.09785 2.09966 Alpha virt. eigenvalues -- 2.10451 2.10681 2.11219 2.11999 2.12692 Alpha virt. eigenvalues -- 2.13123 2.14146 2.14555 2.15235 2.15825 Alpha virt. eigenvalues -- 2.15839 2.16783 2.16819 2.17493 2.18105 Alpha virt. eigenvalues -- 2.18734 2.19129 2.20101 2.20265 2.22299 Alpha virt. eigenvalues -- 2.23746 2.24505 2.25244 2.25772 2.26884 Alpha virt. eigenvalues -- 2.27115 2.27932 2.29289 2.30926 2.31836 Alpha virt. eigenvalues -- 2.32493 2.32962 2.33562 2.33852 2.34511 Alpha virt. eigenvalues -- 2.34728 2.36021 2.36276 2.36984 2.38868 Alpha virt. eigenvalues -- 2.39476 2.39627 2.40542 2.40893 2.41416 Alpha virt. eigenvalues -- 2.42887 2.43205 2.43770 2.45245 2.45345 Alpha virt. eigenvalues -- 2.46115 2.46727 2.47901 2.48072 2.49130 Alpha virt. eigenvalues -- 2.49151 2.49851 2.50045 2.50534 2.51413 Alpha virt. eigenvalues -- 2.52145 2.52612 2.52667 2.53339 2.54493 Alpha virt. eigenvalues -- 2.54643 2.54922 2.55734 2.56351 2.56383 Alpha virt. eigenvalues -- 2.56620 2.57110 2.57449 2.58279 2.58557 Alpha virt. eigenvalues -- 2.59462 2.60311 2.60384 2.60482 2.60968 Alpha virt. eigenvalues -- 2.61462 2.61772 2.62470 2.63364 2.64783 Alpha virt. eigenvalues -- 2.65570 2.66138 2.66528 2.66966 2.67187 Alpha virt. eigenvalues -- 2.67761 2.68649 2.69284 2.69903 2.69950 Alpha virt. eigenvalues -- 2.70408 2.71109 2.71625 2.72104 2.72318 Alpha virt. eigenvalues -- 2.72671 2.73260 2.73763 2.75532 2.75617 Alpha virt. eigenvalues -- 2.76645 2.78243 2.78656 2.79439 2.80074 Alpha virt. eigenvalues -- 2.80919 2.81171 2.81794 2.82533 2.82963 Alpha virt. eigenvalues -- 2.83774 2.85194 2.85665 2.87585 2.89143 Alpha virt. eigenvalues -- 2.90208 2.90329 2.91743 2.93198 2.93930 Alpha virt. eigenvalues -- 2.94351 2.95566 2.96165 2.96648 2.97603 Alpha virt. eigenvalues -- 2.98539 3.02295 3.02738 3.03420 3.04286 Alpha virt. eigenvalues -- 3.05004 3.08648 3.09614 3.10026 3.11356 Alpha virt. eigenvalues -- 3.12833 3.13160 3.14141 3.15588 3.16610 Alpha virt. eigenvalues -- 3.19063 3.21826 3.23725 3.25119 3.25888 Alpha virt. eigenvalues -- 3.26212 3.27600 3.28214 3.29197 3.30754 Alpha virt. eigenvalues -- 3.33145 3.34532 3.35667 3.36986 3.38047 Alpha virt. eigenvalues -- 3.38906 3.41911 3.43064 3.43850 3.46167 Alpha virt. eigenvalues -- 3.51667 3.59697 3.64403 3.66294 3.67527 Alpha virt. eigenvalues -- 3.68978 3.75936 3.76637 3.77097 3.78753 Alpha virt. eigenvalues -- 3.78919 3.80061 3.80237 3.80818 3.81157 Alpha virt. eigenvalues -- 3.81821 3.82407 3.82505 3.82971 3.84107 Alpha virt. eigenvalues -- 3.85138 3.90047 3.92871 3.97595 4.02643 Alpha virt. eigenvalues -- 4.05897 4.08859 4.17692 4.18913 4.20009 Alpha virt. eigenvalues -- 4.21364 4.22121 4.27398 4.30736 4.32992 Alpha virt. eigenvalues -- 4.36128 4.37963 4.41863 4.46454 4.53657 Alpha virt. eigenvalues -- 4.64871 7.79942 7.80705 7.81991 7.82577 Alpha virt. eigenvalues -- 7.83241 17.19298 17.21858 17.22608 17.23526 Alpha virt. eigenvalues -- 17.25015 17.39932 17.42603 17.45804 17.46909 Alpha virt. eigenvalues -- 17.48563 17.48863 17.49793 17.50428 17.52391 Alpha virt. eigenvalues -- 17.54109 23.39452 23.46805 23.55420 23.62303 Alpha virt. eigenvalues -- 23.67262 23.75639 23.77855 23.79353 23.80803 Alpha virt. eigenvalues -- 23.82240 23.83278 23.85287 23.86591 23.87643 Alpha virt. eigenvalues -- 23.88782 23.90804 23.93109 23.94402 23.95465 Alpha virt. eigenvalues -- 23.96593 24.05370 24.07094 24.08510 24.09958 Alpha virt. eigenvalues -- 24.10584 24.11972 24.12579 24.13382 24.14798 Alpha virt. eigenvalues -- 24.18504 188.91969 188.92985 188.94060 188.94349 Alpha virt. eigenvalues -- 188.95582 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.239026 2 C 0.007626 3 C -0.018319 4 C -0.199555 5 S 0.300011 6 H 0.103358 7 C -0.232459 8 C -0.272241 9 H 0.123793 10 H 0.126286 11 H 0.103833 12 H 0.113034 13 H 0.108391 14 C -0.234530 15 C -0.012505 16 S 0.318812 17 C -0.023321 18 H 0.103905 19 C -0.242381 20 C -0.228595 21 C -0.016081 22 S 0.296544 23 C -0.023629 24 H 0.104161 25 C -0.211019 26 C -0.246319 27 C -0.024014 28 S 0.269676 29 C -0.065449 30 H 0.101179 31 C -0.272010 32 H 0.111696 33 C -0.195962 34 C -0.280005 35 H 0.113380 36 H 0.121623 37 H 0.103395 38 H 0.112354 39 H 0.113110 40 C -0.194875 41 C -0.280446 42 H 0.112256 43 H 0.121560 44 H 0.101608 45 H 0.110665 46 H 0.113494 47 C -0.173892 48 C -0.324827 49 H 0.121764 50 H 0.124993 51 H 0.105036 52 H 0.107970 53 H 0.111057 54 C -0.259312 55 C -0.004977 56 S 0.280858 57 C -0.054383 58 C -0.269519 59 H 0.101894 60 H 0.141688 61 C -0.197276 62 C -0.279774 63 H 0.123405 64 H 0.110685 65 H 0.105938 66 H 0.113636 67 H 0.112028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.239026 2 C 0.007626 3 C 0.085038 4 C -0.199555 5 S 0.300011 6 H 0.000000 7 C 0.017620 8 C 0.053017 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.234530 15 C 0.091401 16 S 0.318812 17 C -0.023321 18 H 0.000000 19 C -0.242381 20 C -0.228595 21 C 0.088080 22 S 0.296544 23 C -0.023629 24 H 0.000000 25 C -0.211019 26 C -0.246319 27 C 0.077165 28 S 0.269676 29 C -0.065449 30 H 0.000000 31 C -0.160314 32 H 0.000000 33 C 0.039041 34 C 0.048855 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.038942 41 C 0.045321 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.072865 48 C -0.000764 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.259312 55 C -0.004977 56 S 0.280858 57 C 0.047511 58 C -0.127832 59 H 0.000000 60 H 0.000000 61 C 0.036814 62 C 0.051828 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.085031 2 C 0.063945 3 C -0.238578 4 C 0.198675 5 S -0.060269 6 H 0.047901 7 C 0.128951 8 C 0.070034 9 H -0.048454 10 H -0.023814 11 H -0.041576 12 H -0.009504 13 H -0.009403 14 C 0.268779 15 C -0.256847 16 S -0.068592 17 C 0.073122 18 H 0.050994 19 C -0.107503 20 C 0.289424 21 C -0.228004 22 S -0.100408 23 C 0.036045 24 H 0.055137 25 C -0.070951 26 C 0.290694 27 C -0.185168 28 S -0.094871 29 C -0.004116 30 H 0.066698 31 C -0.171340 32 H 0.054215 33 C 0.134237 34 C 0.063813 35 H -0.027515 36 H -0.043558 37 H -0.047197 38 H -0.007137 39 H -0.008838 40 C 0.136556 41 C 0.063285 42 H -0.026632 43 H -0.042961 44 H -0.051727 45 H -0.008939 46 H -0.007606 47 C 0.165624 48 C 0.059976 49 H -0.055163 50 H -0.051735 51 H -0.041983 52 H -0.012796 53 H -0.010607 54 C 0.019755 55 C 0.021422 56 S -0.028984 57 C -0.158746 58 C -0.125349 59 H 0.047339 60 H 0.077899 61 C 0.130659 62 C 0.072762 63 H -0.045467 64 H -0.022808 65 H -0.036526 66 H -0.012245 67 H -0.008993 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.085031 2 C 0.063945 3 C -0.190678 4 C 0.198675 5 S -0.060269 6 H 0.000000 7 C 0.056683 8 C 0.009550 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.268779 15 C -0.205853 16 S -0.068592 17 C 0.073122 18 H 0.000000 19 C -0.107503 20 C 0.289424 21 C -0.172868 22 S -0.100408 23 C 0.036045 24 H 0.000000 25 C -0.070951 26 C 0.290694 27 C -0.118470 28 S -0.094871 29 C -0.004116 30 H 0.000000 31 C -0.117125 32 H 0.000000 33 C 0.063164 34 C 0.000642 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.066963 41 C -0.004988 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.058726 48 C -0.005411 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C 0.019755 55 C 0.021422 56 S -0.028984 57 C -0.111407 58 C -0.047450 59 H 0.000000 60 H 0.000000 61 C 0.062385 62 C 0.014998 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39294.2975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2490 Y= 0.3082 Z= 1.0480 Tot= 3.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -210.4215 YY= -239.1224 ZZ= -244.6546 XY= -6.2582 XZ= 3.7235 YZ= -0.1899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9780 YY= -7.7229 ZZ= -13.2551 XY= -6.2582 XZ= 3.7235 YZ= -0.1899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -326.8408 YYY= 14.0122 ZZZ= 11.3856 XYY= -48.8853 XXY= 23.4701 XXZ= 24.6227 XZZ= 38.8943 YZZ= -14.9507 YYZ= 0.9737 XYZ= 14.6020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43350.9099 YYYY= -4189.9877 ZZZZ= -2356.6251 XXXY= -65.4838 XXXZ= 784.3614 YYYX= -33.8441 YYYZ= -1.6641 ZZZX= 24.5384 ZZZY= 2.2085 XXYY= -8671.9254 XXZZ= -8472.0344 YYZZ= -1085.3178 XXYZ= 31.9088 YYXZ= -25.1521 ZZXY= 4.0625 N-N= 4.254497315079D+03 E-N=-1.593962388138D+04 KE= 3.145796864931D+03 Exact polarizability: 776.546 4.851 387.784 16.912 0.662 317.624 Approx polarizability: 954.369 11.686 654.225 15.486 -1.543 554.754 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235586 0.000004098 -0.000305798 2 6 -0.000174218 -0.000261683 -0.000077791 3 6 0.000578528 -0.000333011 0.000444606 4 6 -0.000541507 0.000135096 -0.000087247 5 16 -0.000010637 0.000234571 0.000064327 6 1 -0.000040616 0.000181182 -0.000086435 7 6 -0.000223316 0.000001118 0.000061153 8 6 -0.000229278 -0.000027116 0.000005486 9 1 0.000021306 -0.000019062 -0.000128223 10 1 0.000172032 0.000071201 0.000105077 11 1 -0.000019748 -0.000103773 0.000136955 12 1 0.000206856 0.000093620 0.000028852 13 1 -0.000021522 -0.000007624 -0.000184394 14 6 -0.000793708 -0.000118895 0.000443929 15 6 0.000531957 0.000555842 -0.000243098 16 16 -0.000000530 -0.000241292 -0.000276735 17 6 -0.000110049 0.000054120 0.000017923 18 1 -0.000024601 -0.000203721 -0.000021808 19 6 0.000394617 -0.000028854 0.000227448 20 6 -0.000979615 0.000239276 -0.000150797 21 6 0.000452727 -0.000371024 -0.000153867 22 16 0.000151309 -0.000122590 0.000220453 23 6 -0.000004426 -0.000001198 0.000115612 24 1 -0.000060189 0.000158519 0.000145851 25 6 0.000304051 0.000262908 -0.000046961 26 6 -0.001057866 -0.000443282 0.000217409 27 6 0.000262320 -0.000029688 0.000141949 28 16 0.000157929 0.000151664 0.000013744 29 6 0.000023997 0.000193816 -0.000456408 30 1 -0.000134418 0.000024797 -0.000195765 31 6 0.000825951 0.000055991 0.000002704 32 1 0.000118323 -0.000042580 0.000075906 33 6 -0.000231405 -0.000074588 0.000022516 34 6 -0.000187406 0.000025208 0.000032481 35 1 0.000247403 0.000031263 -0.000008474 36 1 -0.000097665 -0.000019622 -0.000048178 37 1 -0.000035279 0.000154955 0.000005847 38 1 -0.000082605 -0.000075906 -0.000047023 39 1 0.000278030 -0.000037625 -0.000006099 40 6 -0.000237564 0.000073073 0.000071294 41 6 -0.000187586 0.000012801 -0.000061599 42 1 0.000250049 0.000001972 -0.000012492 43 1 -0.000093252 -0.000053961 0.000032050 44 1 -0.000005958 -0.000156174 -0.000150306 45 1 -0.000075329 0.000028814 0.000116686 46 1 0.000257905 0.000053246 0.000028890 47 6 -0.000377075 0.000031930 -0.000170854 48 6 -0.000024652 0.000007907 0.000165591 49 1 0.000063420 0.000028613 0.000103881 50 1 0.000114696 -0.000054543 0.000043587 51 1 0.000116879 0.000008744 0.000322843 52 1 -0.000028347 -0.000092644 -0.000215661 53 1 -0.000076478 0.000062439 -0.000136239 54 6 -0.000059609 -0.000414081 -0.000489394 55 6 -0.000066062 0.000444895 -0.000104407 56 16 -0.000192704 -0.000256660 0.000190135 57 6 0.000096091 0.000287231 0.000179674 58 6 0.000718258 0.000206211 0.000037661 59 1 0.000032301 -0.000218777 0.000054086 60 1 0.000039501 -0.000040049 -0.000027090 61 6 -0.000195300 0.000100337 -0.000089290 62 6 -0.000244548 -0.000056866 0.000042339 63 1 -0.000058168 -0.000137760 0.000062133 64 1 0.000201250 0.000057832 -0.000009956 65 1 -0.000103894 -0.000008958 -0.000081126 66 1 0.000306944 0.000072581 0.000037451 67 1 -0.000073088 -0.000054267 0.000054991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057866 RMS 0.000229648 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4973150790 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 The nuclear repulsion energy is now 4254.4973150790 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81604737 A.U. after 11 cycles Convg = 0.7479D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 1 862 NBasis= 862 NAE= 146 NBE= 146 NFC= 0 NFV= 0 NROrb= 862 NOA= 146 NOB= 146 NVA= 716 NVB= 716 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 7 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 8. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 11. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 12. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 13. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 14. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 15. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 16. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 17. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 18. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 19. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 20. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 21. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 22. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 23. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 24. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 1 vectors were produced by pass 25. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Inv2: IOpt= 1 Iter= 1 AM= 9.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Isotropic polarizability for W= 0.000000 493.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89645 -88.88716 -88.87662 -88.86509 -88.85477 Alpha occ. eigenvalues -- -10.23095 -10.22677 -10.22266 -10.22203 -10.21694 Alpha occ. eigenvalues -- -10.21196 -10.20562 -10.20503 -10.20030 -10.19910 Alpha occ. eigenvalues -- -10.19802 -10.19590 -10.19390 -10.19001 -10.18633 Alpha occ. eigenvalues -- -10.18563 -10.18512 -10.17975 -10.17397 -10.17381 Alpha occ. eigenvalues -- -10.17370 -10.17039 -10.16848 -10.16218 -10.16195 Alpha occ. eigenvalues -- -10.16043 -10.15712 -10.15481 -10.14812 -10.13572 Alpha occ. eigenvalues -- -7.98281 -7.97352 -7.96297 -7.95139 -7.94104 Alpha occ. eigenvalues -- -5.94575 -5.94197 -5.93876 -5.93657 -5.93277 Alpha occ. eigenvalues -- -5.92922 -5.92602 -5.92221 -5.91867 -5.91445 Alpha occ. eigenvalues -- -5.91063 -5.90712 -5.90402 -5.90023 -5.89693 Alpha occ. eigenvalues -- -0.91692 -0.90284 -0.89076 -0.87834 -0.86018 Alpha occ. eigenvalues -- -0.81209 -0.80712 -0.79586 -0.78472 -0.77642 Alpha occ. eigenvalues -- -0.77134 -0.75745 -0.74237 -0.74036 -0.72804 Alpha occ. eigenvalues -- -0.72433 -0.71181 -0.70815 -0.69965 -0.67636 Alpha occ. eigenvalues -- -0.65127 -0.63904 -0.63001 -0.62337 -0.61173 Alpha occ. eigenvalues -- -0.60757 -0.59831 -0.58517 -0.57269 -0.55489 Alpha occ. eigenvalues -- -0.53839 -0.52950 -0.52612 -0.52173 -0.51602 Alpha occ. eigenvalues -- -0.49932 -0.49231 -0.47589 -0.47297 -0.46575 Alpha occ. eigenvalues -- -0.45768 -0.45349 -0.45041 -0.44282 -0.43973 Alpha occ. eigenvalues -- -0.43147 -0.42981 -0.42829 -0.42383 -0.42219 Alpha occ. eigenvalues -- -0.41687 -0.41306 -0.40991 -0.40399 -0.40225 Alpha occ. eigenvalues -- -0.39926 -0.39194 -0.39093 -0.38954 -0.38706 Alpha occ. eigenvalues -- -0.38515 -0.37740 -0.37259 -0.37114 -0.36853 Alpha occ. eigenvalues -- -0.36609 -0.36394 -0.36028 -0.35754 -0.35551 Alpha occ. eigenvalues -- -0.35307 -0.34816 -0.34445 -0.34340 -0.34158 Alpha occ. eigenvalues -- -0.33672 -0.33306 -0.33185 -0.32870 -0.32239 Alpha occ. eigenvalues -- -0.31528 -0.28563 -0.27238 -0.26394 -0.26284 Alpha occ. eigenvalues -- -0.25240 -0.24182 -0.23883 -0.22806 -0.21378 Alpha occ. eigenvalues -- -0.19627 Alpha virt. eigenvalues -- -0.06813 -0.04312 -0.02903 -0.01468 -0.00244 Alpha virt. eigenvalues -- 0.00078 0.00723 0.01398 0.01926 0.02476 Alpha virt. eigenvalues -- 0.02870 0.03453 0.03989 0.04257 0.04575 Alpha virt. eigenvalues -- 0.05057 0.05240 0.05696 0.06195 0.06386 Alpha virt. eigenvalues -- 0.06858 0.07161 0.07348 0.07984 0.08043 Alpha virt. eigenvalues -- 0.08321 0.08749 0.09038 0.09063 0.09467 Alpha virt. eigenvalues -- 0.09513 0.10008 0.10349 0.10412 0.10900 Alpha virt. eigenvalues -- 0.11139 0.11647 0.12141 0.12243 0.12764 Alpha virt. eigenvalues -- 0.12787 0.13008 0.13100 0.13609 0.13919 Alpha virt. eigenvalues -- 0.14344 0.14398 0.14861 0.15235 0.15581 Alpha virt. eigenvalues -- 0.15843 0.16027 0.16686 0.17034 0.17692 Alpha virt. eigenvalues -- 0.17950 0.18691 0.19424 0.19620 0.20011 Alpha virt. eigenvalues -- 0.20447 0.20762 0.21059 0.21613 0.22238 Alpha virt. eigenvalues -- 0.22374 0.22840 0.22887 0.23276 0.23554 Alpha virt. eigenvalues -- 0.23926 0.24347 0.24621 0.24891 0.25546 Alpha virt. eigenvalues -- 0.26390 0.27228 0.27409 0.27833 0.28180 Alpha virt. eigenvalues -- 0.28394 0.28596 0.29140 0.29288 0.29461 Alpha virt. eigenvalues -- 0.29950 0.30354 0.30762 0.31220 0.31426 Alpha virt. eigenvalues -- 0.31784 0.32485 0.32581 0.32839 0.33395 Alpha virt. eigenvalues -- 0.33658 0.33787 0.34329 0.35026 0.35483 Alpha virt. eigenvalues -- 0.35557 0.36283 0.36689 0.36948 0.37302 Alpha virt. eigenvalues -- 0.37423 0.37894 0.38439 0.38562 0.38698 Alpha virt. eigenvalues -- 0.38986 0.39873 0.40194 0.40682 0.41182 Alpha virt. eigenvalues -- 0.41304 0.41629 0.42109 0.42574 0.43341 Alpha virt. eigenvalues -- 0.43547 0.43674 0.43910 0.44346 0.44796 Alpha virt. eigenvalues -- 0.45519 0.45875 0.46560 0.46941 0.47507 Alpha virt. eigenvalues -- 0.47878 0.48324 0.48895 0.49065 0.49445 Alpha virt. eigenvalues -- 0.49739 0.49958 0.50266 0.50598 0.50923 Alpha virt. eigenvalues -- 0.52184 0.52530 0.52884 0.53191 0.53369 Alpha virt. eigenvalues -- 0.54071 0.54329 0.54514 0.54966 0.55201 Alpha virt. eigenvalues -- 0.55493 0.55639 0.56039 0.56199 0.56518 Alpha virt. eigenvalues -- 0.56771 0.56951 0.57327 0.57502 0.57983 Alpha virt. eigenvalues -- 0.58118 0.58188 0.58390 0.58787 0.58941 Alpha virt. eigenvalues -- 0.59108 0.59338 0.59580 0.59895 0.60192 Alpha virt. eigenvalues -- 0.60646 0.60796 0.60896 0.60982 0.61146 Alpha virt. eigenvalues -- 0.61357 0.61586 0.62077 0.62174 0.62305 Alpha virt. eigenvalues -- 0.62426 0.62547 0.63225 0.63734 0.64210 Alpha virt. eigenvalues -- 0.64295 0.64408 0.64651 0.65014 0.65435 Alpha virt. eigenvalues -- 0.66003 0.66069 0.66144 0.66424 0.67086 Alpha virt. eigenvalues -- 0.67403 0.67530 0.67766 0.68581 0.69214 Alpha virt. eigenvalues -- 0.69476 0.69928 0.70589 0.70870 0.71122 Alpha virt. eigenvalues -- 0.72015 0.72663 0.72963 0.73074 0.73690 Alpha virt. eigenvalues -- 0.74748 0.75339 0.75353 0.76538 0.77100 Alpha virt. eigenvalues -- 0.77168 0.77969 0.78171 0.78998 0.79535 Alpha virt. eigenvalues -- 0.80095 0.80715 0.81218 0.81712 0.82246 Alpha virt. eigenvalues -- 0.82764 0.83238 0.83455 0.84290 0.85105 Alpha virt. eigenvalues -- 0.85152 0.85830 0.86091 0.86676 0.87118 Alpha virt. eigenvalues -- 0.87529 0.87904 0.88263 0.88954 0.89497 Alpha virt. eigenvalues -- 0.90035 0.90337 0.90739 0.91281 0.91832 Alpha virt. eigenvalues -- 0.92062 0.92596 0.93256 0.93773 0.94015 Alpha virt. eigenvalues -- 0.94484 0.94553 0.95249 0.95723 0.96207 Alpha virt. eigenvalues -- 0.96511 0.97294 0.97902 0.98712 0.98789 Alpha virt. eigenvalues -- 0.99349 0.99701 1.00358 1.02342 1.03127 Alpha virt. eigenvalues -- 1.03779 1.04520 1.04700 1.05938 1.06229 Alpha virt. eigenvalues -- 1.07331 1.08217 1.08613 1.09648 1.10321 Alpha virt. eigenvalues -- 1.10459 1.10884 1.11148 1.11803 1.12504 Alpha virt. eigenvalues -- 1.13011 1.13347 1.14372 1.14783 1.15917 Alpha virt. eigenvalues -- 1.16569 1.17333 1.17792 1.18532 1.19643 Alpha virt. eigenvalues -- 1.20034 1.21530 1.22290 1.22928 1.23130 Alpha virt. eigenvalues -- 1.23900 1.25318 1.25545 1.27053 1.27458 Alpha virt. eigenvalues -- 1.27936 1.28301 1.29916 1.30535 1.32163 Alpha virt. eigenvalues -- 1.33473 1.33857 1.34993 1.36952 1.37458 Alpha virt. eigenvalues -- 1.40113 1.40541 1.40812 1.42134 1.42574 Alpha virt. eigenvalues -- 1.43131 1.43497 1.43966 1.44254 1.44662 Alpha virt. eigenvalues -- 1.44805 1.45095 1.45642 1.45755 1.46434 Alpha virt. eigenvalues -- 1.47085 1.47284 1.47581 1.47757 1.48255 Alpha virt. eigenvalues -- 1.48565 1.48659 1.49001 1.49223 1.49562 Alpha virt. eigenvalues -- 1.49846 1.50070 1.50641 1.51294 1.51703 Alpha virt. eigenvalues -- 1.52448 1.52593 1.53040 1.53512 1.53905 Alpha virt. eigenvalues -- 1.54011 1.54219 1.54511 1.55142 1.55520 Alpha virt. eigenvalues -- 1.55812 1.56244 1.56834 1.56956 1.57476 Alpha virt. eigenvalues -- 1.57914 1.58218 1.59054 1.59210 1.59790 Alpha virt. eigenvalues -- 1.60130 1.60633 1.60935 1.61081 1.61895 Alpha virt. eigenvalues -- 1.62166 1.62291 1.62705 1.63250 1.64145 Alpha virt. eigenvalues -- 1.64213 1.64603 1.64750 1.66134 1.66188 Alpha virt. eigenvalues -- 1.66793 1.67193 1.67573 1.67897 1.68530 Alpha virt. eigenvalues -- 1.68951 1.68983 1.69368 1.69867 1.70285 Alpha virt. eigenvalues -- 1.70771 1.71259 1.71760 1.72043 1.72381 Alpha virt. eigenvalues -- 1.73131 1.73206 1.73236 1.74328 1.75422 Alpha virt. eigenvalues -- 1.75699 1.76362 1.76715 1.77491 1.77741 Alpha virt. eigenvalues -- 1.78692 1.79043 1.79604 1.80516 1.80814 Alpha virt. eigenvalues -- 1.81217 1.81712 1.82168 1.82960 1.83277 Alpha virt. eigenvalues -- 1.83848 1.84039 1.84730 1.85585 1.86645 Alpha virt. eigenvalues -- 1.87254 1.87714 1.88447 1.89856 1.89989 Alpha virt. eigenvalues -- 1.91449 1.92029 1.92186 1.93004 1.93674 Alpha virt. eigenvalues -- 1.93841 1.94922 1.95441 1.95819 1.96495 Alpha virt. eigenvalues -- 1.96893 1.97613 1.98082 1.98488 1.99480 Alpha virt. eigenvalues -- 1.99574 2.00045 2.00810 2.01067 2.01878 Alpha virt. eigenvalues -- 2.02951 2.03689 2.04629 2.05391 2.05500 Alpha virt. eigenvalues -- 2.06138 2.06462 2.06659 2.07399 2.07536 Alpha virt. eigenvalues -- 2.08033 2.08260 2.08941 2.09523 2.09743 Alpha virt. eigenvalues -- 2.10958 2.11407 2.12057 2.12423 2.12934 Alpha virt. eigenvalues -- 2.13889 2.14570 2.14670 2.15112 2.15583 Alpha virt. eigenvalues -- 2.16394 2.16464 2.17054 2.17296 2.17794 Alpha virt. eigenvalues -- 2.19226 2.20136 2.21045 2.21567 2.22138 Alpha virt. eigenvalues -- 2.22684 2.23990 2.25321 2.25581 2.27561 Alpha virt. eigenvalues -- 2.27863 2.28541 2.29404 2.29731 2.30601 Alpha virt. eigenvalues -- 2.32314 2.32556 2.33820 2.34504 2.35637 Alpha virt. eigenvalues -- 2.35950 2.36119 2.38205 2.38357 2.39576 Alpha virt. eigenvalues -- 2.39932 2.40721 2.41261 2.41956 2.42332 Alpha virt. eigenvalues -- 2.42822 2.43975 2.44659 2.44939 2.45205 Alpha virt. eigenvalues -- 2.45620 2.46838 2.47117 2.47860 2.48014 Alpha virt. eigenvalues -- 2.48805 2.49337 2.49604 2.50540 2.51633 Alpha virt. eigenvalues -- 2.51789 2.52974 2.53429 2.54215 2.54451 Alpha virt. eigenvalues -- 2.54673 2.54996 2.55719 2.56303 2.56787 Alpha virt. eigenvalues -- 2.57353 2.58111 2.58193 2.58403 2.59185 Alpha virt. eigenvalues -- 2.59638 2.59776 2.60564 2.60900 2.61142 Alpha virt. eigenvalues -- 2.62046 2.62663 2.63198 2.64287 2.64406 Alpha virt. eigenvalues -- 2.65313 2.65493 2.65891 2.66076 2.66993 Alpha virt. eigenvalues -- 2.67809 2.68346 2.69167 2.69974 2.70136 Alpha virt. eigenvalues -- 2.70703 2.71176 2.71496 2.71694 2.72091 Alpha virt. eigenvalues -- 2.72606 2.73940 2.74942 2.75910 2.76317 Alpha virt. eigenvalues -- 2.77120 2.77724 2.78661 2.79287 2.79671 Alpha virt. eigenvalues -- 2.80338 2.81148 2.82055 2.82599 2.83832 Alpha virt. eigenvalues -- 2.84108 2.84851 2.86025 2.86502 2.87851 Alpha virt. eigenvalues -- 2.88832 2.91938 2.92524 2.93858 2.93995 Alpha virt. eigenvalues -- 2.95567 2.95978 2.96952 2.98043 2.98650 Alpha virt. eigenvalues -- 2.99972 3.00282 3.01757 3.02686 3.03328 Alpha virt. eigenvalues -- 3.04575 3.06713 3.09843 3.11028 3.12568 Alpha virt. eigenvalues -- 3.13119 3.13491 3.14721 3.15072 3.16175 Alpha virt. eigenvalues -- 3.19247 3.21598 3.23446 3.24765 3.25261 Alpha virt. eigenvalues -- 3.25708 3.28055 3.29273 3.30771 3.31485 Alpha virt. eigenvalues -- 3.32391 3.33074 3.35015 3.36578 3.37985 Alpha virt. eigenvalues -- 3.39194 3.41723 3.42526 3.43842 3.46527 Alpha virt. eigenvalues -- 3.47358 3.64029 3.64515 3.66234 3.67411 Alpha virt. eigenvalues -- 3.68588 3.77662 3.77773 3.79275 3.79464 Alpha virt. eigenvalues -- 3.80296 3.80431 3.80879 3.81566 3.81631 Alpha virt. eigenvalues -- 3.81974 3.82410 3.82585 3.82917 3.83423 Alpha virt. eigenvalues -- 3.84618 3.89129 3.92731 3.96905 4.02324 Alpha virt. eigenvalues -- 4.05425 4.11108 4.17034 4.18299 4.19297 Alpha virt. eigenvalues -- 4.20431 4.24190 4.27227 4.30429 4.31767 Alpha virt. eigenvalues -- 4.33072 4.41841 4.43119 4.46506 4.53761 Alpha virt. eigenvalues -- 4.64679 7.78187 7.80760 7.81746 7.82510 Alpha virt. eigenvalues -- 7.84129 17.18657 17.21249 17.22789 17.23467 Alpha virt. eigenvalues -- 17.24979 17.38461 17.43413 17.44280 17.45732 Alpha virt. eigenvalues -- 17.48603 17.49712 17.50425 17.51028 17.51186 Alpha virt. eigenvalues -- 17.54323 23.38917 23.46757 23.55120 23.62577 Alpha virt. eigenvalues -- 23.67653 23.74669 23.77187 23.79192 23.80855 Alpha virt. eigenvalues -- 23.82049 23.84381 23.86000 23.86924 23.88075 Alpha virt. eigenvalues -- 23.88772 23.91995 23.93792 23.94729 23.95881 Alpha virt. eigenvalues -- 23.96792 24.04819 24.06605 24.07872 24.09492 Alpha virt. eigenvalues -- 24.11701 24.12496 24.13540 24.13865 24.14186 Alpha virt. eigenvalues -- 24.15980 188.89863 188.93001 188.93979 188.94664 Alpha virt. eigenvalues -- 188.96298 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.231242 2 C 0.007825 3 C -0.019892 4 C -0.208101 5 S 0.295760 6 H 0.093302 7 C -0.231754 8 C -0.272108 9 H 0.115633 10 H 0.139278 11 H 0.111968 12 H 0.098529 13 H 0.116548 14 C -0.242232 15 C -0.012655 16 S 0.320972 17 C -0.022961 18 H 0.095244 19 C -0.233537 20 C -0.236502 21 C -0.016193 22 S 0.300706 23 C -0.022664 24 H 0.096928 25 C -0.203138 26 C -0.252170 27 C -0.023062 28 S 0.279964 29 C -0.066483 30 H 0.096931 31 C -0.259467 32 H 0.133219 33 C -0.195108 34 C -0.281964 35 H 0.128535 36 H 0.118574 37 H 0.111266 38 H 0.117447 39 H 0.096978 40 C -0.194306 41 C -0.281926 42 H 0.127429 43 H 0.119117 44 H 0.112052 45 H 0.116760 46 H 0.097941 47 C -0.178072 48 C -0.321850 49 H 0.124400 50 H 0.122807 51 H 0.118115 52 H 0.117408 53 H 0.115527 54 C -0.253046 55 C -0.004229 56 S 0.275960 57 C -0.058643 58 C -0.282020 59 H 0.082551 60 H 0.119125 61 C -0.195989 62 C -0.281944 63 H 0.115588 64 H 0.124304 65 H 0.106777 66 H 0.094757 67 H 0.117029 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.231242 2 C 0.007825 3 C 0.073409 4 C -0.208101 5 S 0.295760 6 H 0.000000 7 C 0.023158 8 C 0.054937 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.242232 15 C 0.082589 16 S 0.320972 17 C -0.022961 18 H 0.000000 19 C -0.233537 20 C -0.236502 21 C 0.080736 22 S 0.300706 23 C -0.022664 24 H 0.000000 25 C -0.203138 26 C -0.252170 27 C 0.073869 28 S 0.279964 29 C -0.066483 30 H 0.000000 31 C -0.126248 32 H 0.000000 33 C 0.052001 34 C 0.043728 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.052240 41 C 0.044827 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.069135 48 C 0.029199 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.253046 55 C -0.004229 56 S 0.275960 57 C 0.023908 58 C -0.162895 59 H 0.000000 60 H 0.000000 61 C 0.043903 62 C 0.036619 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.186138 2 C -0.104994 3 C -0.077671 4 C -0.026558 5 S -0.071588 6 H 0.039469 7 C 0.128281 8 C 0.069630 9 H -0.054644 10 H -0.011551 11 H -0.033737 12 H -0.019942 13 H -0.002464 14 C -0.011635 15 C -0.078718 16 S -0.064053 17 C -0.112846 18 H 0.044321 19 C 0.156812 20 C 0.029980 21 C -0.083739 22 S -0.078526 23 C -0.104612 24 H 0.050314 25 C 0.117997 26 C 0.114263 27 C -0.110309 28 S -0.060077 29 C -0.045247 30 H 0.064327 31 C -0.146251 32 H 0.078783 33 C 0.133341 34 C 0.063909 35 H -0.012111 36 H -0.044703 37 H -0.039646 38 H -0.003938 39 H -0.020415 40 C 0.133229 41 C 0.062261 42 H -0.011903 43 H -0.042890 44 H -0.040740 45 H -0.004782 46 H -0.018430 47 C 0.163121 48 C 0.054310 49 H -0.051671 50 H -0.052252 51 H -0.024641 52 H -0.004212 53 H -0.005533 54 C 0.225070 55 C -0.082659 56 S -0.046360 57 C -0.101602 58 C -0.161305 59 H 0.027027 60 H 0.051286 61 C 0.134971 62 C 0.074501 63 H -0.053628 64 H -0.008243 65 H -0.038239 66 H -0.028012 67 H -0.006262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.186138 2 C -0.104994 3 C -0.038202 4 C -0.026558 5 S -0.071588 6 H 0.000000 7 C 0.062086 8 C 0.013487 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.011635 15 C -0.034397 16 S -0.064053 17 C -0.112846 18 H 0.000000 19 C 0.156812 20 C 0.029980 21 C -0.033425 22 S -0.078526 23 C -0.104612 24 H 0.000000 25 C 0.117997 26 C 0.114263 27 C -0.045982 28 S -0.060077 29 C -0.045247 30 H 0.000000 31 C -0.067467 32 H 0.000000 33 C 0.076527 34 C -0.000090 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.078436 41 C -0.001691 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.059198 48 C 0.019924 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C 0.225070 55 C -0.082659 56 S -0.046360 57 C -0.074575 58 C -0.110019 59 H 0.000000 60 H 0.000000 61 C 0.073100 62 C 0.001988 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39295.2894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1640 Y= 0.3535 Z= 1.2128 Tot= 4.3514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.9996 YY= -239.5479 ZZ= -243.9852 XY= -5.4402 XZ= 4.2590 YZ= -0.1775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8446 YY= -7.7036 ZZ= -12.1410 XY= -5.4402 XZ= 4.2590 YZ= -0.1775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 330.0552 YYY= 12.7074 ZZZ= 12.7685 XYY= -24.6398 XXY= 29.6993 XXZ= 52.0247 XZZ= 59.9844 YZZ= -15.3575 YYZ= 0.0041 XYZ= 17.9957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43302.8613 YYYY= -4190.6315 ZZZZ= -2346.3744 XXXY= 49.6636 XXXZ= 971.0543 YYYX= -28.5086 YYYZ= -1.6013 ZZZX= 45.0191 ZZZY= 3.7163 XXYY= -8733.4627 XXZZ= -8391.2737 YYZZ= -1083.9123 XXYZ= 34.7871 YYXZ= -27.1476 ZZXY= 4.3669 N-N= 4.254497315079D+03 E-N=-1.593960955924D+04 KE= 3.145798520310D+03 Exact polarizability: 774.765 4.797 387.741 17.274 0.684 317.297 Approx polarizability: 953.560 12.040 654.119 16.179 -1.551 554.716 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445807 0.000355938 0.000136332 2 6 -0.000242486 -0.000078123 0.000195057 3 6 -0.000152580 0.000095811 -0.000307037 4 6 -0.000031278 0.000077757 -0.000131052 5 16 -0.000031346 -0.000052647 -0.000122767 6 1 0.000029261 -0.000174392 0.000108724 7 6 0.000207875 0.000000167 -0.000052014 8 6 0.000239374 0.000034348 -0.000010091 9 1 -0.000027089 0.000018081 0.000129049 10 1 -0.000149864 -0.000061024 -0.000104014 11 1 0.000027366 0.000102987 -0.000134191 12 1 -0.000225019 -0.000096141 -0.000030340 13 1 0.000029052 0.000006626 0.000177571 14 6 0.000110040 -0.000327221 -0.000317712 15 6 -0.000110260 -0.000171103 0.000072690 16 16 0.000021071 0.000037706 0.000279718 17 6 -0.000375934 0.000246953 0.000156432 18 1 0.000015963 0.000215380 0.000016048 19 6 0.000288114 -0.000304473 -0.000367865 20 6 0.000327906 0.000060875 0.000348960 21 6 -0.000100771 0.000062568 0.000016358 22 16 -0.000094193 0.000251089 -0.000108613 23 6 -0.000358688 -0.000093814 -0.000339531 24 1 0.000054865 -0.000163323 -0.000151466 25 6 0.000173058 -0.000121088 0.000268026 26 6 0.000618418 0.000365596 -0.000386993 27 6 -0.000101545 0.000102978 0.000035325 28 16 -0.000066827 -0.000163808 -0.000103146 29 6 -0.000160006 -0.000223384 0.000558857 30 1 0.000132596 -0.000033281 0.000199798 31 6 -0.000777609 -0.000049498 -0.000079601 32 1 -0.000059567 0.000051837 -0.000083223 33 6 0.000214626 0.000086202 -0.000020214 34 6 0.000206647 -0.000030624 -0.000034049 35 1 -0.000214399 -0.000036573 0.000010579 36 1 0.000099271 0.000015497 0.000048133 37 1 0.000043273 -0.000151676 -0.000005319 38 1 0.000085423 0.000074705 0.000044130 39 1 -0.000299858 0.000038448 0.000007590 40 6 0.000220476 -0.000077745 -0.000085381 41 6 0.000201264 -0.000009875 0.000071756 42 1 -0.000218851 0.000000435 0.000012254 43 1 0.000095492 0.000055980 -0.000028057 44 1 0.000017004 0.000150554 0.000147009 45 1 0.000078870 -0.000029545 -0.000112082 46 1 -0.000278000 -0.000052333 -0.000028217 47 6 0.000374303 -0.000038069 0.000176092 48 6 0.000038334 -0.000002457 -0.000170679 49 1 -0.000061030 -0.000036480 -0.000100876 50 1 -0.000118665 0.000061992 -0.000043076 51 1 -0.000097541 -0.000010293 -0.000297310 52 1 0.000038335 0.000080257 0.000209919 53 1 0.000077280 -0.000054120 0.000135047 54 6 0.000593773 0.000288539 0.000633451 55 6 -0.000172797 -0.000255186 -0.000009345 56 16 0.000163604 0.000132266 -0.000172493 57 6 0.000032784 -0.000178161 -0.000138677 58 6 -0.000766531 -0.000281919 -0.000046344 59 1 -0.000068374 0.000243015 -0.000053398 60 1 -0.000094707 0.000021048 0.000008565 61 6 0.000173712 -0.000113914 0.000079710 62 6 0.000261393 0.000066218 -0.000023540 63 1 0.000054539 0.000142908 -0.000066766 64 1 -0.000171994 -0.000065135 0.000003707 65 1 0.000100993 0.000011193 0.000078246 66 1 -0.000337908 -0.000070908 -0.000040916 67 1 0.000073558 0.000052378 -0.000058740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777609 RMS 0.000194257 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4973150790 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 The nuclear repulsion energy is now 4254.4973150790 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81477643 A.U. after 11 cycles Convg = 0.5082D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 1 862 NBasis= 862 NAE= 146 NBE= 146 NFC= 0 NFV= 0 NROrb= 862 NOA= 146 NOB= 146 NVA= 716 NVB= 716 **** Warning!!: The largest alpha MO coefficient is 0.12152512D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 7 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 8. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 11. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 12. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 13. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 14. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 15. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 16. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 17. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 18. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 19. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 20. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 21. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 22. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 23. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 2 vectors were produced by pass 24. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 1 vectors were produced by pass 25. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. Inv2: IOpt= 1 Iter= 1 AM= 6.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 75 with in-core refinement. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Isotropic polarizability for W= 0.000000 491.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87534 -88.87518 -88.87494 -88.87482 -88.87336 Alpha occ. eigenvalues -- -10.21537 -10.21366 -10.21343 -10.21309 -10.21226 Alpha occ. eigenvalues -- -10.21063 -10.21023 -10.20975 -10.19834 -10.19564 Alpha occ. eigenvalues -- -10.18805 -10.18559 -10.18478 -10.18463 -10.18436 Alpha occ. eigenvalues -- -10.18249 -10.18198 -10.18132 -10.17758 -10.17580 Alpha occ. eigenvalues -- -10.17548 -10.17542 -10.17469 -10.17197 -10.17116 Alpha occ. eigenvalues -- -10.17059 -10.16942 -10.16814 -10.15408 -10.15344 Alpha occ. eigenvalues -- -7.96162 -7.96151 -7.96131 -7.96121 -7.95962 Alpha occ. eigenvalues -- -5.92468 -5.92447 -5.92435 -5.92426 -5.92258 Alpha occ. eigenvalues -- -5.92085 -5.92072 -5.92057 -5.92049 -5.91876 Alpha occ. eigenvalues -- -5.91740 -5.91734 -5.91703 -5.91690 -5.91558 Alpha occ. eigenvalues -- -0.90514 -0.89855 -0.89019 -0.87914 -0.87079 Alpha occ. eigenvalues -- -0.80300 -0.79697 -0.79304 -0.78814 -0.78795 Alpha occ. eigenvalues -- -0.77446 -0.76012 -0.73860 -0.72875 -0.72581 Alpha occ. eigenvalues -- -0.72242 -0.71922 -0.71552 -0.70068 -0.68356 Alpha occ. eigenvalues -- -0.63755 -0.63603 -0.63210 -0.62763 -0.62191 Alpha occ. eigenvalues -- -0.61229 -0.59410 -0.57784 -0.56603 -0.55736 Alpha occ. eigenvalues -- -0.54654 -0.52665 -0.52287 -0.51814 -0.51334 Alpha occ. eigenvalues -- -0.50157 -0.49403 -0.48067 -0.46229 -0.46145 Alpha occ. eigenvalues -- -0.45989 -0.45677 -0.45271 -0.44558 -0.43671 Alpha occ. eigenvalues -- -0.43559 -0.42979 -0.42474 -0.42455 -0.41847 Alpha occ. eigenvalues -- -0.41454 -0.40929 -0.40590 -0.40493 -0.40221 Alpha occ. eigenvalues -- -0.39862 -0.39578 -0.39540 -0.38855 -0.38568 Alpha occ. eigenvalues -- -0.37946 -0.37328 -0.37128 -0.37076 -0.36862 Alpha occ. eigenvalues -- -0.36771 -0.36386 -0.36111 -0.35856 -0.35653 Alpha occ. eigenvalues -- -0.35485 -0.35171 -0.35068 -0.34946 -0.34265 Alpha occ. eigenvalues -- -0.33926 -0.33812 -0.33660 -0.33536 -0.33144 Alpha occ. eigenvalues -- -0.33102 -0.27964 -0.26059 -0.25260 -0.25110 Alpha occ. eigenvalues -- -0.25021 -0.24875 -0.24801 -0.23927 -0.21629 Alpha occ. eigenvalues -- -0.19941 Alpha virt. eigenvalues -- -0.05972 -0.04399 -0.02374 -0.00919 0.00233 Alpha virt. eigenvalues -- 0.00875 0.00938 0.01527 0.01867 0.02441 Alpha virt. eigenvalues -- 0.03500 0.03628 0.04384 0.04618 0.05004 Alpha virt. eigenvalues -- 0.05202 0.05449 0.05926 0.06572 0.06602 Alpha virt. eigenvalues -- 0.06687 0.06895 0.07268 0.07368 0.07801 Alpha virt. eigenvalues -- 0.08154 0.08593 0.08851 0.09145 0.09293 Alpha virt. eigenvalues -- 0.09705 0.10191 0.10606 0.10803 0.10837 Alpha virt. eigenvalues -- 0.11179 0.11369 0.11469 0.11905 0.12131 Alpha virt. eigenvalues -- 0.12337 0.12590 0.12981 0.13201 0.13454 Alpha virt. eigenvalues -- 0.13849 0.14112 0.14332 0.14760 0.15022 Alpha virt. eigenvalues -- 0.15340 0.15589 0.16682 0.16928 0.17879 Alpha virt. eigenvalues -- 0.18404 0.18574 0.19451 0.19706 0.20345 Alpha virt. eigenvalues -- 0.20783 0.21165 0.21318 0.21759 0.21914 Alpha virt. eigenvalues -- 0.22114 0.22447 0.22980 0.23180 0.23499 Alpha virt. eigenvalues -- 0.23896 0.24143 0.24657 0.25028 0.25884 Alpha virt. eigenvalues -- 0.26354 0.26556 0.27412 0.27815 0.28516 Alpha virt. eigenvalues -- 0.28829 0.29184 0.29545 0.29659 0.29749 Alpha virt. eigenvalues -- 0.30105 0.30374 0.30474 0.30650 0.30875 Alpha virt. eigenvalues -- 0.31523 0.31647 0.32490 0.32893 0.33250 Alpha virt. eigenvalues -- 0.33584 0.34038 0.34578 0.34903 0.35040 Alpha virt. eigenvalues -- 0.35687 0.35930 0.36058 0.36959 0.37150 Alpha virt. eigenvalues -- 0.37237 0.37579 0.38129 0.38650 0.39007 Alpha virt. eigenvalues -- 0.39470 0.39873 0.40307 0.40686 0.41072 Alpha virt. eigenvalues -- 0.41121 0.41915 0.42111 0.42604 0.43207 Alpha virt. eigenvalues -- 0.43535 0.43848 0.44548 0.45022 0.45228 Alpha virt. eigenvalues -- 0.45582 0.45854 0.45976 0.46589 0.47227 Alpha virt. eigenvalues -- 0.47593 0.48007 0.48292 0.48784 0.48977 Alpha virt. eigenvalues -- 0.49788 0.50316 0.50903 0.51405 0.51925 Alpha virt. eigenvalues -- 0.52242 0.52369 0.53181 0.53560 0.53955 Alpha virt. eigenvalues -- 0.54054 0.54308 0.54408 0.54546 0.54951 Alpha virt. eigenvalues -- 0.55024 0.55900 0.56068 0.56285 0.56330 Alpha virt. eigenvalues -- 0.56689 0.56771 0.56938 0.57342 0.57754 Alpha virt. eigenvalues -- 0.57935 0.58013 0.58430 0.58641 0.58770 Alpha virt. eigenvalues -- 0.59013 0.59182 0.59198 0.59734 0.59768 Alpha virt. eigenvalues -- 0.60034 0.60327 0.60453 0.60557 0.60759 Alpha virt. eigenvalues -- 0.60838 0.61666 0.62153 0.62223 0.62519 Alpha virt. eigenvalues -- 0.62719 0.62945 0.63189 0.63247 0.63623 Alpha virt. eigenvalues -- 0.63909 0.64143 0.64511 0.64993 0.65250 Alpha virt. eigenvalues -- 0.65646 0.65856 0.66223 0.66488 0.66892 Alpha virt. eigenvalues -- 0.67326 0.67529 0.67723 0.68100 0.69351 Alpha virt. eigenvalues -- 0.69705 0.70156 0.70459 0.70796 0.71385 Alpha virt. eigenvalues -- 0.71931 0.72137 0.72806 0.73939 0.74233 Alpha virt. eigenvalues -- 0.74969 0.75133 0.75376 0.76867 0.77789 Alpha virt. eigenvalues -- 0.77904 0.78358 0.79052 0.79288 0.79374 Alpha virt. eigenvalues -- 0.79978 0.80644 0.81058 0.81250 0.81982 Alpha virt. eigenvalues -- 0.82547 0.83173 0.83380 0.84042 0.84493 Alpha virt. eigenvalues -- 0.84933 0.85865 0.86201 0.86672 0.86909 Alpha virt. eigenvalues -- 0.87505 0.88254 0.88502 0.89318 0.89514 Alpha virt. eigenvalues -- 0.89979 0.90346 0.90810 0.91008 0.91499 Alpha virt. eigenvalues -- 0.92670 0.92836 0.92952 0.93516 0.94001 Alpha virt. eigenvalues -- 0.94372 0.94735 0.95212 0.95384 0.96120 Alpha virt. eigenvalues -- 0.96466 0.97036 0.97505 0.98167 0.98650 Alpha virt. eigenvalues -- 0.99202 0.99693 1.01197 1.01639 1.03037 Alpha virt. eigenvalues -- 1.04572 1.05203 1.05640 1.06926 1.06988 Alpha virt. eigenvalues -- 1.07656 1.08155 1.08673 1.09057 1.09324 Alpha virt. eigenvalues -- 1.10176 1.10486 1.11350 1.11757 1.11953 Alpha virt. eigenvalues -- 1.12803 1.13366 1.14395 1.15236 1.16230 Alpha virt. eigenvalues -- 1.16668 1.17805 1.18045 1.18947 1.19862 Alpha virt. eigenvalues -- 1.20060 1.20395 1.21335 1.22804 1.23691 Alpha virt. eigenvalues -- 1.24001 1.24444 1.25032 1.26340 1.26959 Alpha virt. eigenvalues -- 1.27858 1.28015 1.28492 1.30062 1.33238 Alpha virt. eigenvalues -- 1.34526 1.35144 1.35500 1.36563 1.37517 Alpha virt. eigenvalues -- 1.40198 1.41131 1.41638 1.41887 1.42137 Alpha virt. eigenvalues -- 1.42453 1.43072 1.44069 1.44181 1.44900 Alpha virt. eigenvalues -- 1.45169 1.45625 1.45731 1.45843 1.45893 Alpha virt. eigenvalues -- 1.46060 1.46296 1.46481 1.46896 1.47235 Alpha virt. eigenvalues -- 1.47604 1.47989 1.48947 1.49078 1.49772 Alpha virt. eigenvalues -- 1.50108 1.50687 1.51310 1.51406 1.51755 Alpha virt. eigenvalues -- 1.52422 1.52681 1.52877 1.53217 1.54045 Alpha virt. eigenvalues -- 1.54142 1.54539 1.55089 1.55440 1.55781 Alpha virt. eigenvalues -- 1.56054 1.56545 1.56753 1.57089 1.57432 Alpha virt. eigenvalues -- 1.57731 1.58288 1.58489 1.58869 1.59143 Alpha virt. eigenvalues -- 1.59345 1.60358 1.60627 1.61087 1.61243 Alpha virt. eigenvalues -- 1.61426 1.62543 1.62640 1.62936 1.63579 Alpha virt. eigenvalues -- 1.63663 1.64187 1.65439 1.65795 1.66357 Alpha virt. eigenvalues -- 1.66823 1.67696 1.68087 1.68562 1.68976 Alpha virt. eigenvalues -- 1.69219 1.69606 1.69882 1.70142 1.70286 Alpha virt. eigenvalues -- 1.70334 1.70864 1.71327 1.71377 1.71756 Alpha virt. eigenvalues -- 1.72690 1.73628 1.74279 1.75013 1.75392 Alpha virt. eigenvalues -- 1.75780 1.76210 1.76680 1.76959 1.77804 Alpha virt. eigenvalues -- 1.78481 1.78779 1.79419 1.80028 1.80649 Alpha virt. eigenvalues -- 1.81028 1.81100 1.81243 1.82392 1.83187 Alpha virt. eigenvalues -- 1.83774 1.85228 1.85353 1.86133 1.86336 Alpha virt. eigenvalues -- 1.87250 1.87956 1.88660 1.90165 1.90504 Alpha virt. eigenvalues -- 1.91182 1.91570 1.91939 1.93123 1.93497 Alpha virt. eigenvalues -- 1.93785 1.94372 1.94738 1.96036 1.96708 Alpha virt. eigenvalues -- 1.97159 1.97574 1.98337 1.98586 1.99319 Alpha virt. eigenvalues -- 1.99603 2.00024 2.01015 2.01164 2.02616 Alpha virt. eigenvalues -- 2.03349 2.03767 2.04195 2.04514 2.05365 Alpha virt. eigenvalues -- 2.05863 2.06375 2.06742 2.06822 2.07578 Alpha virt. eigenvalues -- 2.08148 2.08531 2.09104 2.09645 2.10078 Alpha virt. eigenvalues -- 2.10832 2.11101 2.11627 2.12629 2.13025 Alpha virt. eigenvalues -- 2.13914 2.13928 2.14319 2.15034 2.15897 Alpha virt. eigenvalues -- 2.16101 2.16387 2.16697 2.17559 2.17781 Alpha virt. eigenvalues -- 2.18312 2.18908 2.20532 2.20974 2.22317 Alpha virt. eigenvalues -- 2.23082 2.24174 2.24866 2.26471 2.26756 Alpha virt. eigenvalues -- 2.27731 2.28488 2.29679 2.30807 2.31164 Alpha virt. eigenvalues -- 2.31849 2.33052 2.33443 2.34301 2.35008 Alpha virt. eigenvalues -- 2.35274 2.36107 2.37207 2.37670 2.39803 Alpha virt. eigenvalues -- 2.39936 2.40301 2.40969 2.41459 2.41847 Alpha virt. eigenvalues -- 2.42474 2.42869 2.43350 2.44322 2.45720 Alpha virt. eigenvalues -- 2.46573 2.46893 2.47196 2.48205 2.48743 Alpha virt. eigenvalues -- 2.48848 2.49612 2.50413 2.51094 2.51418 Alpha virt. eigenvalues -- 2.51733 2.52405 2.53123 2.53365 2.54869 Alpha virt. eigenvalues -- 2.54968 2.55244 2.56051 2.56467 2.56609 Alpha virt. eigenvalues -- 2.57014 2.57515 2.58014 2.58369 2.58793 Alpha virt. eigenvalues -- 2.59153 2.59715 2.60367 2.60827 2.61347 Alpha virt. eigenvalues -- 2.61905 2.62857 2.63003 2.63208 2.63488 Alpha virt. eigenvalues -- 2.64361 2.65535 2.66495 2.67522 2.67572 Alpha virt. eigenvalues -- 2.68350 2.68521 2.69061 2.69402 2.69874 Alpha virt. eigenvalues -- 2.70393 2.70582 2.70965 2.71587 2.72401 Alpha virt. eigenvalues -- 2.73189 2.73959 2.74724 2.74943 2.76288 Alpha virt. eigenvalues -- 2.76820 2.77449 2.77680 2.79965 2.80263 Alpha virt. eigenvalues -- 2.80557 2.81240 2.81803 2.82356 2.83315 Alpha virt. eigenvalues -- 2.83885 2.84580 2.85477 2.87526 2.88389 Alpha virt. eigenvalues -- 2.88823 2.92104 2.92873 2.93185 2.93753 Alpha virt. eigenvalues -- 2.94618 2.95122 2.96935 2.97816 2.98273 Alpha virt. eigenvalues -- 2.99619 3.00579 3.01944 3.03099 3.03596 Alpha virt. eigenvalues -- 3.04057 3.08381 3.09815 3.11489 3.11953 Alpha virt. eigenvalues -- 3.12563 3.13178 3.14317 3.14808 3.17191 Alpha virt. eigenvalues -- 3.17810 3.22853 3.23517 3.24363 3.25348 Alpha virt. eigenvalues -- 3.27372 3.27620 3.28735 3.29523 3.30775 Alpha virt. eigenvalues -- 3.32478 3.34106 3.35511 3.37062 3.37195 Alpha virt. eigenvalues -- 3.40283 3.40822 3.42752 3.43671 3.46091 Alpha virt. eigenvalues -- 3.49435 3.61822 3.65678 3.66090 3.66935 Alpha virt. eigenvalues -- 3.68285 3.78869 3.79303 3.79372 3.79406 Alpha virt. eigenvalues -- 3.79452 3.79639 3.79716 3.80874 3.81029 Alpha virt. eigenvalues -- 3.81131 3.81177 3.82485 3.82565 3.83661 Alpha virt. eigenvalues -- 3.83726 3.89984 3.92702 3.97190 4.02469 Alpha virt. eigenvalues -- 4.06967 4.08434 4.18314 4.18770 4.19535 Alpha virt. eigenvalues -- 4.19961 4.23203 4.27336 4.30885 4.32625 Alpha virt. eigenvalues -- 4.33788 4.40331 4.42235 4.46413 4.53645 Alpha virt. eigenvalues -- 4.64682 7.80510 7.81356 7.81819 7.82010 Alpha virt. eigenvalues -- 7.82281 17.20844 17.21138 17.22167 17.23088 Alpha virt. eigenvalues -- 17.24567 17.40683 17.41708 17.45784 17.46731 Alpha virt. eigenvalues -- 17.48683 17.49157 17.49832 17.50395 17.51407 Alpha virt. eigenvalues -- 17.54059 23.39370 23.46784 23.55253 23.62590 Alpha virt. eigenvalues -- 23.67218 23.75820 23.77774 23.79309 23.80527 Alpha virt. eigenvalues -- 23.81462 23.85939 23.86064 23.86083 23.87246 Alpha virt. eigenvalues -- 23.87375 23.93659 23.93670 23.93758 23.95230 Alpha virt. eigenvalues -- 23.95366 24.05798 24.06875 24.08285 24.09377 Alpha virt. eigenvalues -- 24.11728 24.12410 24.13322 24.13583 24.14109 Alpha virt. eigenvalues -- 24.16224 188.92167 188.93361 188.94028 188.94313 Alpha virt. eigenvalues -- 188.94581 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.236569 2 C 0.008546 3 C -0.016501 4 C -0.205978 5 S 0.289397 6 H 0.103577 7 C -0.233205 8 C -0.271252 9 H 0.120760 10 H 0.130119 11 H 0.114736 12 H 0.110612 13 H 0.113476 14 C -0.236746 15 C -0.016032 16 S 0.334415 17 C -0.023894 18 H 0.092531 19 C -0.237268 20 C -0.234576 21 C -0.014085 22 S 0.288722 23 C -0.022712 24 H 0.104351 25 C -0.207143 26 C -0.247590 27 C -0.022635 28 S 0.269752 29 C -0.066332 30 H 0.101082 31 C -0.266200 32 H 0.120715 33 C -0.195385 34 C -0.281516 35 H 0.119890 36 H 0.113887 37 H 0.097319 38 H 0.118344 39 H 0.103173 40 C -0.195682 41 C -0.279553 42 H 0.120903 43 H 0.119942 44 H 0.114401 45 H 0.115689 46 H 0.108285 47 C -0.175481 48 C -0.323615 49 H 0.130281 50 H 0.118061 51 H 0.111597 52 H 0.118690 53 H 0.105399 54 C -0.255698 55 C -0.005475 56 S 0.296313 57 C -0.060102 58 C -0.274443 59 H 0.086449 60 H 0.134624 61 C -0.196721 62 C -0.281027 63 H 0.113349 64 H 0.115875 65 H 0.096488 66 H 0.103438 67 H 0.118232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.236569 2 C 0.008546 3 C 0.087076 4 C -0.205978 5 S 0.289397 6 H 0.000000 7 C 0.017674 8 C 0.067571 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.236746 15 C 0.076500 16 S 0.334415 17 C -0.023894 18 H 0.000000 19 C -0.237268 20 C -0.234576 21 C 0.090267 22 S 0.288722 23 C -0.022712 24 H 0.000000 25 C -0.207143 26 C -0.247590 27 C 0.078447 28 S 0.269752 29 C -0.066332 30 H 0.000000 31 C -0.145486 32 H 0.000000 33 C 0.038391 34 C 0.037320 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.045163 41 C 0.058821 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.072861 48 C 0.012071 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.255698 55 C -0.005475 56 S 0.296313 57 C 0.026347 58 C -0.139819 59 H 0.000000 60 H 0.000000 61 C 0.032502 62 C 0.037131 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.031868 2 C -0.008443 3 C -0.158658 4 C 0.087439 5 S -0.075747 6 H 0.048302 7 C 0.125173 8 C 0.067740 9 H -0.049273 10 H -0.020518 11 H -0.029797 12 H -0.010271 13 H -0.005376 14 C 0.143701 15 C -0.176001 16 S -0.053716 17 C -0.028633 18 H 0.042194 19 C 0.034341 20 C 0.148973 21 C -0.150332 22 S -0.099617 23 C -0.028389 24 H 0.055989 25 C 0.019680 26 C 0.208463 27 C -0.151015 28 S -0.080681 29 C -0.021719 30 H 0.066788 31 C -0.158931 32 H 0.064801 33 C 0.140856 34 C 0.065423 35 H -0.019054 36 H -0.051233 37 H -0.054164 38 H -0.003839 39 H -0.016629 40 C 0.130853 41 C 0.060292 42 H -0.020398 43 H -0.041916 44 H -0.036925 45 H -0.004690 46 H -0.010659 47 C 0.163388 48 C 0.057554 49 H -0.047635 50 H -0.056115 51 H -0.033538 52 H -0.004476 53 H -0.013884 54 C 0.123618 55 C -0.034773 56 S -0.020390 57 C -0.136548 58 C -0.141970 59 H 0.031341 60 H 0.069475 61 C 0.140443 62 C 0.073667 63 H -0.057105 64 H -0.015234 65 H -0.047075 66 H -0.021490 67 H -0.005505 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031868 2 C -0.008443 3 C -0.110356 4 C 0.087439 5 S -0.075747 6 H 0.000000 7 C 0.055382 8 C 0.022296 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.143701 15 C -0.133806 16 S -0.053716 17 C -0.028633 18 H 0.000000 19 C 0.034341 20 C 0.148973 21 C -0.094343 22 S -0.099617 23 C -0.028389 24 H 0.000000 25 C 0.019680 26 C 0.208463 27 C -0.084227 28 S -0.080681 29 C -0.021719 30 H 0.000000 31 C -0.094130 32 H 0.000000 33 C 0.070569 34 C -0.009208 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.068539 41 C 0.008017 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.059638 48 C 0.005656 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C 0.123618 55 C -0.034773 56 S -0.020390 57 C -0.105207 58 C -0.072495 59 H 0.000000 60 H 0.000000 61 C 0.068104 62 C -0.000404 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39295.1245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4372 Y= -1.5318 Z= 1.1268 Tot= 1.9512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.8528 YY= -239.4606 ZZ= -243.9975 XY= -4.2810 XZ= 3.6024 YZ= -0.1326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9175 YY= -7.6903 ZZ= -12.2272 XY= -4.2810 XZ= 3.6024 YZ= -0.1326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9102 YYY= -9.7358 ZZZ= 11.9857 XYY= -34.0830 XXY= -33.3832 XXZ= 34.8575 XZZ= 49.7610 YZZ= -20.5325 YYZ= 0.7848 XYZ= 18.2819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43436.9144 YYYY= -4194.6325 ZZZZ= -2347.9543 XXXY= 85.2803 XXXZ= 892.8570 YYYX= -8.8824 YYYZ= 3.4553 ZZZX= 30.8538 ZZZY= 2.6432 XXYY= -8715.0785 XXZZ= -8428.4393 YYZZ= -1081.3492 XXYZ= 16.8783 YYXZ= -33.4000 ZZXY= 0.1716 N-N= 4.254497315079D+03 E-N=-1.593961281866D+04 KE= 3.145797093915D+03 Exact polarizability: 769.812 4.664 387.899 17.176 0.633 317.370 Approx polarizability: 946.903 11.721 654.482 15.901 -1.569 554.665 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062296 -0.000085280 0.000242447 2 6 0.000267187 0.000072747 0.000187381 3 6 -0.000206819 0.000237090 -0.000057349 4 6 -0.000057293 -0.000082973 0.000322908 5 16 -0.000066777 0.000276704 -0.000317907 6 1 0.000101805 -0.000094313 -0.000118637 7 6 0.000053177 -0.000169852 0.000042560 8 6 -0.000075914 -0.000117475 -0.000033873 9 1 -0.000027265 0.000020845 -0.000065987 10 1 0.000042780 0.000068495 0.000040816 11 1 -0.000197950 0.000156299 -0.000181240 12 1 0.000214073 -0.000032578 0.000046931 13 1 -0.000033275 -0.000096278 0.000027002 14 6 0.000063734 -0.000480259 -0.000082838 15 6 0.000282651 0.000421103 -0.000024543 16 16 0.000025920 0.000499874 0.000026092 17 6 -0.000343176 -0.000151829 0.000056098 18 1 -0.000132313 0.000008061 0.000033912 19 6 -0.000057047 -0.000408017 0.000063915 20 6 -0.000078549 -0.000005322 -0.000366553 21 6 -0.000190061 0.000321673 0.000139955 22 16 -0.000035559 0.000188251 0.000383329 23 6 0.000345859 -0.000033906 -0.000158874 24 1 0.000076674 -0.000152566 0.000119553 25 6 0.000089720 -0.000150788 -0.000381599 26 6 -0.000182665 0.000207781 0.000235817 27 6 -0.000085177 0.000178310 -0.000012523 28 16 -0.000005351 -0.000166168 -0.000091498 29 6 0.000034681 0.000164447 -0.000042885 30 1 0.000039738 -0.000247805 -0.000066387 31 6 0.000050767 0.000442551 0.000106941 32 1 0.000064730 -0.000299239 -0.000006400 33 6 -0.000078128 -0.000247986 -0.000161476 34 6 0.000039067 -0.000079768 0.000092612 35 1 0.000045914 -0.000090895 -0.000034721 36 1 -0.000058442 0.000192668 0.000141233 37 1 0.000212333 0.000365104 -0.000133582 38 1 -0.000052486 -0.000014179 0.000076776 39 1 -0.000091329 -0.000135807 -0.000014299 40 6 0.000114325 -0.000146887 -0.000029825 41 6 -0.000040302 -0.000112025 0.000093807 42 1 0.000009658 -0.000017908 -0.000008245 43 1 -0.000053294 0.000050561 0.000022058 44 1 -0.000165362 0.000221372 0.000195587 45 1 -0.000015746 -0.000070566 -0.000127342 46 1 0.000123428 -0.000076725 -0.000044138 47 6 0.000018617 -0.000355166 -0.000038853 48 6 0.000029924 -0.000210353 0.000014882 49 1 0.000088509 0.000161694 -0.000107844 50 1 -0.000109335 0.000039438 0.000133315 51 1 0.000018124 -0.000145962 0.000008822 52 1 -0.000055384 0.000073961 0.000158402 53 1 0.000003044 0.000203253 -0.000176571 54 6 -0.000173713 -0.000588542 -0.000196226 55 6 -0.000347599 0.000009378 -0.000138754 56 16 -0.000146268 0.000522139 0.000020568 57 6 0.000277353 0.000446543 0.000084232 58 6 0.000444757 -0.000384875 0.000039053 59 1 -0.000132972 0.000020820 -0.000016224 60 1 0.000063873 -0.000123683 0.000031997 61 6 -0.000063134 -0.000250464 0.000139840 62 6 0.000038071 -0.000080798 -0.000077955 63 1 -0.000094992 0.000183356 -0.000137707 64 1 0.000081828 -0.000076344 0.000031687 65 1 0.000123860 0.000371405 0.000164369 66 1 -0.000026450 -0.000137114 0.000011873 67 1 -0.000068353 -0.000005227 -0.000083914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588542 RMS 0.000177127 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4973150790 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 The nuclear repulsion energy is now 4254.4973150790 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81526840 A.U. after 11 cycles Convg = 0.5064D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 1 862 NBasis= 862 NAE= 146 NBE= 146 NFC= 0 NFV= 0 NROrb= 862 NOA= 146 NOB= 146 NVA= 716 NVB= 716 **** Warning!!: The largest alpha MO coefficient is 0.12235903D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 7 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 8. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 11. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 12. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 13. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 14. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 15. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 16. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 17. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 18. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 19. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 20. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 21. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 22. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 23. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 2 vectors were produced by pass 24. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 2 vectors were produced by pass 25. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. Inv2: IOpt= 1 Iter= 1 AM= 8.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Isotropic polarizability for W= 0.000000 491.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87619 -88.87542 -88.87503 -88.87442 -88.87425 Alpha occ. eigenvalues -- -10.21489 -10.21401 -10.21382 -10.21258 -10.21247 Alpha occ. eigenvalues -- -10.21125 -10.21036 -10.21009 -10.20027 -10.19447 Alpha occ. eigenvalues -- -10.18740 -10.18659 -10.18470 -10.18423 -10.18368 Alpha occ. eigenvalues -- -10.18124 -10.18060 -10.18060 -10.17754 -10.17673 Alpha occ. eigenvalues -- -10.17562 -10.17547 -10.17462 -10.17181 -10.17053 Alpha occ. eigenvalues -- -10.17044 -10.16947 -10.16538 -10.15616 -10.15281 Alpha occ. eigenvalues -- -7.96262 -7.96172 -7.96145 -7.96069 -7.96054 Alpha occ. eigenvalues -- -5.92556 -5.92478 -5.92449 -5.92374 -5.92351 Alpha occ. eigenvalues -- -5.92181 -5.92095 -5.92073 -5.91991 -5.91974 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virt. eigenvalues -- 0.13883 0.14170 0.14286 0.14487 0.15059 Alpha virt. eigenvalues -- 0.15410 0.15777 0.16707 0.16913 0.17393 Alpha virt. eigenvalues -- 0.18613 0.18683 0.19192 0.19436 0.20256 Alpha virt. eigenvalues -- 0.20727 0.20936 0.21437 0.21743 0.22188 Alpha virt. eigenvalues -- 0.22301 0.22628 0.22851 0.23328 0.23469 Alpha virt. eigenvalues -- 0.23680 0.24202 0.24435 0.24910 0.25760 Alpha virt. eigenvalues -- 0.26286 0.26573 0.27406 0.27825 0.28536 Alpha virt. eigenvalues -- 0.29107 0.29311 0.29419 0.29850 0.29938 Alpha virt. eigenvalues -- 0.30045 0.30128 0.30756 0.30837 0.30997 Alpha virt. eigenvalues -- 0.31350 0.31804 0.32507 0.32768 0.32976 Alpha virt. eigenvalues -- 0.33424 0.33950 0.34353 0.34615 0.34936 Alpha virt. eigenvalues -- 0.35888 0.35957 0.36181 0.36836 0.37199 Alpha virt. eigenvalues -- 0.37430 0.37792 0.38370 0.38553 0.39062 Alpha virt. eigenvalues -- 0.39535 0.39809 0.40366 0.40746 0.41030 Alpha virt. eigenvalues -- 0.41225 0.41854 0.42023 0.42792 0.43231 Alpha virt. eigenvalues -- 0.43394 0.43639 0.44578 0.45065 0.45299 Alpha virt. eigenvalues -- 0.45597 0.45939 0.46014 0.46822 0.47151 Alpha virt. eigenvalues -- 0.47674 0.48030 0.48281 0.48785 0.49010 Alpha virt. eigenvalues -- 0.49794 0.50207 0.50827 0.51164 0.52065 Alpha virt. eigenvalues -- 0.52437 0.52724 0.53085 0.53327 0.54008 Alpha virt. eigenvalues -- 0.54137 0.54273 0.54424 0.54670 0.54702 Alpha virt. eigenvalues -- 0.55044 0.55682 0.55960 0.56475 0.56518 Alpha virt. eigenvalues -- 0.56787 0.57014 0.57184 0.57395 0.57787 Alpha virt. eigenvalues -- 0.57897 0.58389 0.58513 0.58653 0.59023 Alpha virt. eigenvalues -- 0.59172 0.59429 0.59670 0.59704 0.59781 Alpha virt. eigenvalues -- 0.59946 0.60058 0.60117 0.60450 0.60973 Alpha virt. eigenvalues -- 0.61118 0.61616 0.61840 0.62164 0.62454 Alpha virt. eigenvalues -- 0.62664 0.62964 0.63169 0.63277 0.63424 Alpha virt. eigenvalues -- 0.63735 0.64145 0.64542 0.64969 0.65170 Alpha virt. eigenvalues -- 0.65533 0.66153 0.66336 0.66652 0.67266 Alpha virt. eigenvalues -- 0.67365 0.67648 0.67807 0.68071 0.68878 Alpha virt. eigenvalues -- 0.69271 0.70025 0.70369 0.70693 0.71004 Alpha virt. eigenvalues -- 0.72560 0.72613 0.72832 0.73889 0.74252 Alpha virt. eigenvalues -- 0.74884 0.74972 0.75396 0.76961 0.77717 Alpha virt. eigenvalues -- 0.77816 0.78231 0.79022 0.79320 0.79503 Alpha virt. eigenvalues -- 0.79950 0.80560 0.81056 0.81277 0.82117 Alpha virt. eigenvalues -- 0.82626 0.83113 0.83496 0.84040 0.84443 Alpha virt. eigenvalues -- 0.84958 0.85895 0.86244 0.86561 0.86960 Alpha virt. eigenvalues -- 0.87421 0.88307 0.88614 0.89193 0.89483 Alpha virt. eigenvalues -- 0.89921 0.90278 0.90857 0.91088 0.91529 Alpha virt. eigenvalues -- 0.92613 0.92876 0.93040 0.93415 0.93803 Alpha virt. eigenvalues -- 0.94300 0.94760 0.95214 0.95498 0.96048 Alpha virt. eigenvalues -- 0.96445 0.96925 0.97588 0.98385 0.98558 Alpha virt. eigenvalues -- 0.99300 0.99864 1.01107 1.01765 1.03002 Alpha virt. eigenvalues -- 1.04291 1.05168 1.05636 1.06718 1.07015 Alpha virt. eigenvalues -- 1.07536 1.08143 1.08803 1.09137 1.09619 Alpha virt. eigenvalues -- 1.10171 1.10561 1.11386 1.11901 1.12067 Alpha virt. eigenvalues -- 1.12610 1.13245 1.14532 1.15153 1.16461 Alpha virt. eigenvalues -- 1.16813 1.17584 1.17928 1.19450 1.19648 Alpha virt. eigenvalues -- 1.20077 1.20528 1.21029 1.22672 1.23992 Alpha virt. eigenvalues -- 1.24155 1.24481 1.24933 1.26497 1.26739 Alpha virt. eigenvalues -- 1.27880 1.28195 1.28495 1.30016 1.33204 Alpha virt. eigenvalues -- 1.34452 1.35197 1.35935 1.36184 1.37424 Alpha virt. eigenvalues -- 1.40139 1.40965 1.41706 1.41811 1.42326 Alpha virt. eigenvalues -- 1.42553 1.42945 1.44376 1.44575 1.44959 Alpha virt. eigenvalues -- 1.45202 1.45392 1.45824 1.45997 1.46030 Alpha virt. eigenvalues -- 1.46228 1.46391 1.46578 1.46840 1.47274 Alpha virt. eigenvalues -- 1.47704 1.47937 1.48346 1.49074 1.49763 Alpha virt. eigenvalues -- 1.50390 1.50583 1.51262 1.51529 1.51721 Alpha virt. eigenvalues -- 1.52432 1.52631 1.53016 1.53080 1.53912 Alpha virt. eigenvalues -- 1.54227 1.54451 1.55019 1.55569 1.55834 Alpha virt. eigenvalues -- 1.56168 1.56479 1.56780 1.57120 1.57485 Alpha virt. eigenvalues -- 1.57785 1.58221 1.58467 1.58996 1.59054 Alpha virt. eigenvalues -- 1.59381 1.60236 1.60846 1.61142 1.61263 Alpha virt. eigenvalues -- 1.61472 1.62378 1.62697 1.62857 1.63362 Alpha virt. eigenvalues -- 1.63845 1.64234 1.65534 1.65746 1.66710 Alpha virt. eigenvalues -- 1.66837 1.67463 1.67998 1.68826 1.69010 Alpha virt. eigenvalues -- 1.69284 1.69449 1.69948 1.70002 1.70214 Alpha virt. eigenvalues -- 1.70508 1.70842 1.71095 1.71705 1.71945 Alpha virt. eigenvalues -- 1.72510 1.73941 1.74177 1.75304 1.75479 Alpha virt. eigenvalues -- 1.75891 1.75945 1.76569 1.77022 1.77623 Alpha virt. eigenvalues -- 1.78815 1.78986 1.79432 1.80030 1.80562 Alpha virt. eigenvalues -- 1.81073 1.81248 1.81417 1.82281 1.82998 Alpha virt. eigenvalues -- 1.83907 1.85188 1.85475 1.85789 1.86342 Alpha virt. eigenvalues -- 1.87119 1.88108 1.88553 1.90213 1.90423 Alpha virt. eigenvalues -- 1.91214 1.91743 1.92026 1.93090 1.93573 Alpha virt. eigenvalues -- 1.93612 1.94326 1.94630 1.96061 1.96752 Alpha virt. eigenvalues -- 1.97069 1.97608 1.98240 1.98808 1.99444 Alpha virt. eigenvalues -- 1.99693 2.00044 2.00967 2.01041 2.02590 Alpha virt. eigenvalues -- 2.03620 2.03720 2.04189 2.04646 2.05316 Alpha virt. eigenvalues -- 2.05727 2.06335 2.06502 2.06699 2.07742 Alpha virt. eigenvalues -- 2.08210 2.08489 2.09159 2.09753 2.10021 Alpha virt. eigenvalues -- 2.10734 2.11060 2.11829 2.12665 2.12907 Alpha virt. eigenvalues -- 2.13922 2.14259 2.14523 2.15056 2.15474 Alpha virt. eigenvalues -- 2.15901 2.16531 2.16916 2.17589 2.17830 Alpha virt. eigenvalues -- 2.18259 2.19096 2.20454 2.21287 2.22338 Alpha virt. eigenvalues -- 2.23063 2.24126 2.24995 2.25924 2.26730 Alpha virt. eigenvalues -- 2.27844 2.28780 2.29865 2.30652 2.31362 Alpha virt. eigenvalues -- 2.32170 2.32598 2.33476 2.34135 2.35350 Alpha virt. eigenvalues -- 2.35653 2.35978 2.37412 2.37612 2.39759 Alpha virt. eigenvalues -- 2.40023 2.40097 2.41370 2.41606 2.41822 Alpha virt. eigenvalues -- 2.42423 2.42846 2.43536 2.44011 2.46084 Alpha virt. eigenvalues -- 2.46342 2.46953 2.47382 2.48099 2.48161 Alpha virt. eigenvalues -- 2.48868 2.49715 2.50593 2.51342 2.51628 Alpha virt. eigenvalues -- 2.51902 2.52546 2.52867 2.53145 2.54406 Alpha virt. eigenvalues -- 2.54809 2.55576 2.56097 2.56268 2.56818 Alpha virt. eigenvalues -- 2.57254 2.57541 2.58183 2.58488 2.58794 Alpha virt. eigenvalues -- 2.59295 2.59544 2.60560 2.60886 2.61348 Alpha virt. eigenvalues -- 2.61972 2.62542 2.63180 2.63258 2.63411 Alpha virt. eigenvalues -- 2.64513 2.65555 2.66661 2.67384 2.67806 Alpha virt. eigenvalues -- 2.68346 2.68381 2.69097 2.69726 2.69854 Alpha virt. eigenvalues -- 2.70205 2.70416 2.71005 2.71578 2.72140 Alpha virt. eigenvalues -- 2.73413 2.74056 2.74671 2.75134 2.76411 Alpha virt. eigenvalues -- 2.77156 2.77332 2.77719 2.79562 2.80186 Alpha virt. eigenvalues -- 2.81049 2.81839 2.82105 2.82191 2.82945 Alpha virt. eigenvalues -- 2.83871 2.84413 2.85518 2.87507 2.88220 Alpha virt. eigenvalues -- 2.88855 2.92175 2.92847 2.93139 2.93701 Alpha virt. eigenvalues -- 2.94705 2.95174 2.96701 2.97929 2.98285 Alpha virt. eigenvalues -- 2.99673 3.00910 3.02111 3.03119 3.03687 Alpha virt. eigenvalues -- 3.03816 3.08334 3.09844 3.11405 3.11925 Alpha virt. eigenvalues -- 3.12683 3.13226 3.14009 3.14955 3.17348 Alpha virt. eigenvalues -- 3.17805 3.22883 3.23600 3.24251 3.25289 Alpha virt. eigenvalues -- 3.27287 3.27656 3.28761 3.29597 3.30747 Alpha virt. eigenvalues -- 3.32487 3.34120 3.35515 3.36907 3.37355 Alpha virt. eigenvalues -- 3.40271 3.40932 3.42770 3.43507 3.46157 Alpha virt. eigenvalues -- 3.49411 3.61925 3.65657 3.65978 3.67009 Alpha virt. eigenvalues -- 3.68301 3.79130 3.79206 3.79304 3.79400 Alpha virt. eigenvalues -- 3.79454 3.79857 3.79936 3.80690 3.80830 Alpha virt. eigenvalues -- 3.81065 3.81254 3.82744 3.82838 3.83487 Alpha virt. eigenvalues -- 3.83870 3.89970 3.92627 3.97195 4.02492 Alpha virt. eigenvalues -- 4.06951 4.08583 4.18382 4.18636 4.19583 Alpha virt. eigenvalues -- 4.20097 4.23233 4.27398 4.30421 4.32783 Alpha virt. eigenvalues -- 4.34163 4.40425 4.42290 4.46323 4.53630 Alpha virt. eigenvalues -- 4.64700 7.80190 7.81425 7.81832 7.82015 Alpha virt. eigenvalues -- 7.82335 17.20584 17.21229 17.22136 17.23096 Alpha virt. eigenvalues -- 17.24581 17.40401 17.41798 17.45740 17.46471 Alpha virt. eigenvalues -- 17.48742 17.49186 17.49859 17.50424 17.51381 Alpha virt. eigenvalues -- 17.54080 23.39363 23.46715 23.55342 23.62554 Alpha virt. eigenvalues -- 23.67219 23.75785 23.77747 23.79356 23.80437 Alpha virt. eigenvalues -- 23.81511 23.86043 23.86180 23.86256 23.87104 Alpha virt. eigenvalues -- 23.87438 23.93721 23.93905 23.93961 23.94907 Alpha virt. eigenvalues -- 23.95394 24.05807 24.06796 24.08330 24.09361 Alpha virt. eigenvalues -- 24.11765 24.12495 24.13230 24.13578 24.14121 Alpha virt. eigenvalues -- 24.16148 188.91881 188.93414 188.94039 188.94352 Alpha virt. eigenvalues -- 188.94595 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.233741 2 C 0.007007 3 C -0.021721 4 C -0.201698 5 S 0.306521 6 H 0.093043 7 C -0.231094 8 C -0.273128 9 H 0.118669 10 H 0.135480 11 H 0.100977 12 H 0.100961 13 H 0.111467 14 C -0.240063 15 C -0.009039 16 S 0.305524 17 C -0.022303 18 H 0.106514 19 C -0.238714 20 C -0.230504 21 C -0.018129 22 S 0.308670 23 C -0.023510 24 H 0.096712 25 C -0.207061 26 C -0.250854 27 C -0.024414 28 S 0.279886 29 C -0.065688 30 H 0.097018 31 C -0.265471 32 H 0.124429 33 C -0.195718 34 C -0.280443 35 H 0.122037 36 H 0.126201 37 H 0.117181 38 H 0.111470 39 H 0.107000 40 C -0.193575 41 C -0.282868 42 H 0.118853 43 H 0.120709 44 H 0.099172 45 H 0.111731 46 H 0.103198 47 C -0.176331 48 C -0.323031 49 H 0.115784 50 H 0.129669 51 H 0.111646 52 H 0.106714 53 H 0.121119 54 C -0.256683 55 C -0.003662 56 S 0.260444 57 C -0.053058 58 C -0.277256 59 H 0.098127 60 H 0.126405 61 C -0.196592 62 C -0.280669 63 H 0.125562 64 H 0.119144 65 H 0.116049 66 H 0.105102 67 H 0.110829 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.233741 2 C 0.007007 3 C 0.071322 4 C -0.201698 5 S 0.306521 6 H 0.000000 7 C 0.023054 8 C 0.040278 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.240063 15 C 0.097475 16 S 0.305524 17 C -0.022303 18 H 0.000000 19 C -0.238714 20 C -0.230504 21 C 0.078583 22 S 0.308670 23 C -0.023510 24 H 0.000000 25 C -0.207061 26 C -0.250854 27 C 0.072604 28 S 0.279886 29 C -0.065688 30 H 0.000000 31 C -0.141043 32 H 0.000000 33 C 0.052521 34 C 0.055207 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.045987 41 C 0.031232 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.069122 48 C 0.016448 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.256683 55 C -0.003662 56 S 0.260444 57 C 0.045070 58 C -0.150852 59 H 0.000000 60 H 0.000000 61 C 0.048113 62 C 0.051311 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068580 2 C -0.033425 3 C -0.157548 4 C 0.086350 5 S -0.056882 6 H 0.039220 7 C 0.132394 8 C 0.072058 9 H -0.053884 10 H -0.015103 11 H -0.045722 12 H -0.019259 13 H -0.006462 14 C 0.112906 15 C -0.158706 16 S -0.079520 17 C -0.012691 18 H 0.053080 19 C 0.016579 20 C 0.167520 21 C -0.161030 22 S -0.079369 23 C -0.040621 24 H 0.049460 25 C 0.029700 26 C 0.193456 27 C -0.144232 28 S -0.073777 29 C -0.027587 30 H 0.064186 31 C -0.156279 32 H 0.068599 33 C 0.126770 34 C 0.062617 35 H -0.020627 36 H -0.037099 37 H -0.032840 38 H -0.007231 39 H -0.012720 40 C 0.138596 41 C 0.065537 42 H -0.017978 43 H -0.043949 44 H -0.055566 45 H -0.009048 46 H -0.015435 47 C 0.165238 48 C 0.056803 49 H -0.059163 50 H -0.047794 51 H -0.032807 52 H -0.012673 53 H -0.002417 54 C 0.119974 55 C -0.026574 56 S -0.056531 57 C -0.124321 58 C -0.140839 59 H 0.043327 60 H 0.059923 61 C 0.126192 62 C 0.073167 63 H -0.042116 64 H -0.016139 65 H -0.027882 66 H -0.018648 67 H -0.009736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068580 2 C -0.033425 3 C -0.118328 4 C 0.086350 5 S -0.056882 6 H 0.000000 7 C 0.063407 8 C 0.000616 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.112906 15 C -0.105627 16 S -0.079520 17 C -0.012691 18 H 0.000000 19 C 0.016579 20 C 0.167520 21 C -0.111570 22 S -0.079369 23 C -0.040621 24 H 0.000000 25 C 0.029700 26 C 0.193456 27 C -0.080046 28 S -0.073777 29 C -0.027587 30 H 0.000000 31 C -0.087679 32 H 0.000000 33 C 0.069044 34 C 0.009825 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.076669 41 C -0.014512 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.058281 48 C 0.008907 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C 0.119974 55 C -0.026574 56 S -0.056531 57 C -0.080995 58 C -0.080916 59 H 0.000000 60 H 0.000000 61 C 0.067937 62 C 0.016900 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39294.4421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4819 Y= 2.1933 Z= 1.1333 Tot= 2.5153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -210.5107 YY= -239.2413 ZZ= -244.6410 XY= -7.4140 XZ= 4.3888 YZ= -0.2339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9536 YY= -7.7770 ZZ= -13.1766 XY= -7.4140 XZ= 4.3888 YZ= -0.2339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3747 YYY= 36.4278 ZZZ= 12.1711 XYY= -39.4254 XXY= 86.5811 XXZ= 41.7888 XZZ= 49.1484 YZZ= -9.7696 YYZ= 0.1941 XYZ= 14.3083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43204.5570 YYYY= -4187.0639 ZZZZ= -2355.0565 XXXY= -100.7656 XXXZ= 862.9780 YYYX= -53.2756 YYYZ= -6.6941 ZZZX= 38.8004 ZZZY= 3.2911 XXYY= -8690.8073 XXZZ= -8434.4096 YYZZ= -1088.0570 XXYZ= 49.7913 YYXZ= -18.7414 ZZXY= 8.3180 N-N= 4.254497315079D+03 E-N=-1.593961817112D+04 KE= 3.145796659366D+03 Exact polarizability: 769.759 4.619 387.764 17.198 0.717 317.506 Approx polarizability: 946.977 11.294 654.214 15.970 -1.544 554.744 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040046 0.000098823 -0.000252243 2 6 -0.000248642 -0.000100757 -0.000175019 3 6 0.000193571 -0.000253900 0.000050906 4 6 0.000053975 0.000089150 -0.000336581 5 16 0.000061865 -0.000250651 0.000318094 6 1 -0.000107951 0.000087631 0.000125876 7 6 -0.000063483 0.000199618 -0.000041576 8 6 0.000073947 0.000102538 0.000012151 9 1 0.000020895 -0.000027802 0.000068674 10 1 -0.000035763 -0.000063711 -0.000044502 11 1 0.000207669 -0.000177033 0.000197690 12 1 -0.000226070 0.000022056 -0.000047971 13 1 0.000036882 0.000098769 -0.000032025 14 6 -0.000086494 0.000481380 0.000084332 15 6 -0.000298343 -0.000419486 0.000022077 16 16 -0.000023079 -0.000542296 -0.000020520 17 6 0.000367193 0.000194916 -0.000061584 18 1 0.000123189 0.000011901 -0.000031935 19 6 0.000074626 0.000398876 -0.000065266 20 6 0.000069311 0.000006058 0.000359531 21 6 0.000176177 -0.000331887 -0.000135239 22 16 0.000037626 -0.000159606 -0.000375536 23 6 -0.000323955 0.000010150 0.000148444 24 1 -0.000079356 0.000146820 -0.000124724 25 6 -0.000079689 0.000157215 0.000390666 26 6 0.000177296 -0.000213098 -0.000234997 27 6 0.000085907 -0.000179401 0.000017976 28 16 0.000004134 0.000171978 0.000086494 29 6 -0.000039043 -0.000169036 0.000047891 30 1 -0.000040819 0.000244909 0.000069227 31 6 -0.000047363 -0.000435097 -0.000105952 32 1 -0.000063119 0.000299486 0.000009018 33 6 0.000085857 0.000220481 0.000165345 34 6 -0.000061371 0.000061626 -0.000104911 35 1 -0.000036503 0.000083943 0.000034537 36 1 0.000049654 -0.000167691 -0.000126500 37 1 -0.000196648 -0.000321310 0.000131640 38 1 0.000057083 0.000009220 -0.000076556 39 1 0.000086841 0.000141887 0.000015193 40 6 -0.000111468 0.000180076 0.000024735 41 6 0.000024392 0.000094475 -0.000068719 42 1 -0.000001370 0.000018669 0.000016087 43 1 0.000048463 -0.000054970 -0.000025440 44 1 0.000178976 -0.000247836 -0.000211663 45 1 0.000020114 0.000070473 0.000134122 46 1 -0.000130490 0.000073486 0.000043363 47 6 -0.000012551 0.000364503 0.000028672 48 6 -0.000035229 0.000199884 0.000001146 49 1 -0.000091001 -0.000180740 0.000117776 50 1 0.000105720 -0.000029888 -0.000125430 51 1 -0.000018094 0.000146606 -0.000004609 52 1 0.000058189 -0.000084628 -0.000160769 53 1 -0.000000882 -0.000182141 0.000173621 54 6 0.000190177 0.000585759 0.000204710 55 6 0.000360395 0.000021692 0.000143985 56 16 0.000153705 -0.000577677 -0.000020605 57 6 -0.000288541 -0.000447744 -0.000088021 58 6 -0.000456343 0.000388849 -0.000046886 59 1 0.000124276 -0.000006458 0.000011864 60 1 -0.000068940 0.000117978 -0.000037768 61 6 0.000078196 0.000238279 -0.000154001 62 6 -0.000060463 0.000060522 0.000092988 63 1 0.000085499 -0.000161157 0.000123431 64 1 -0.000076987 0.000072499 -0.000035477 65 1 -0.000118046 -0.000330803 -0.000161468 66 1 0.000025920 0.000140951 -0.000017957 67 1 0.000070427 0.000002675 0.000080187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585759 RMS 0.000178477 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4973150790 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 The nuclear repulsion energy is now 4254.4973150790 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81405675 A.U. after 10 cycles Convg = 0.9429D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 1 862 NBasis= 862 NAE= 146 NBE= 146 NFC= 0 NFV= 0 NROrb= 862 NOA= 146 NOB= 146 NVA= 716 NVB= 716 **** Warning!!: The largest alpha MO coefficient is 0.11807904D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 7 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 8. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 11. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 12. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 13. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 14. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 15. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 16. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 17. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 18. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 19. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 20. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 21. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 22. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 23. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 2 vectors were produced by pass 24. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 1 vectors were produced by pass 25. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. Inv2: IOpt= 1 Iter= 1 AM= 8.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 75 with in-core refinement. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Isotropic polarizability for W= 0.000000 491.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87541 -88.87497 -88.87413 -88.87409 -88.87393 Alpha occ. eigenvalues -- -10.21484 -10.21459 -10.21289 -10.21254 -10.21244 Alpha occ. eigenvalues -- -10.21075 -10.20979 -10.20944 -10.19845 -10.19549 Alpha occ. eigenvalues -- -10.18742 -10.18698 -10.18551 -10.18550 -10.18507 Alpha occ. eigenvalues -- -10.18367 -10.18109 -10.17760 -10.17741 -10.17651 Alpha occ. eigenvalues -- -10.17610 -10.17464 -10.17446 -10.17426 -10.17295 Alpha occ. eigenvalues -- -10.17114 -10.16694 -10.16621 -10.15749 -10.15720 Alpha occ. eigenvalues -- -7.96171 -7.96132 -7.96046 -7.96032 -7.96029 Alpha occ. eigenvalues -- -5.92476 -5.92437 -5.92341 -5.92333 -5.92329 Alpha occ. eigenvalues -- -5.92094 -5.92058 -5.91962 -5.91956 -5.91950 Alpha occ. eigenvalues -- -5.91742 -5.91702 -5.91641 -5.91623 -5.91601 Alpha occ. eigenvalues -- -0.90496 -0.89864 -0.88975 -0.87932 -0.87059 Alpha occ. eigenvalues -- -0.80292 -0.79820 -0.79261 -0.78992 -0.78648 Alpha occ. eigenvalues -- -0.77443 -0.76054 -0.73895 -0.73007 -0.72465 Alpha occ. eigenvalues -- -0.72197 -0.71937 -0.71573 -0.70164 -0.68348 Alpha occ. eigenvalues -- -0.63926 -0.63403 -0.63316 -0.62755 -0.62367 Alpha occ. eigenvalues -- -0.61268 -0.59323 -0.57867 -0.56544 -0.55727 Alpha occ. eigenvalues -- -0.54677 -0.52654 -0.52264 -0.51873 -0.51356 Alpha occ. eigenvalues -- -0.50109 -0.49382 -0.48153 -0.46472 -0.46321 Alpha occ. eigenvalues -- -0.45870 -0.45538 -0.45270 -0.44703 -0.43754 Alpha occ. eigenvalues -- -0.43561 -0.43030 -0.42627 -0.42153 -0.41874 Alpha occ. eigenvalues -- -0.41530 -0.41007 -0.40668 -0.40490 -0.40112 Alpha occ. eigenvalues -- -0.39990 -0.39524 -0.39292 -0.39023 -0.38608 Alpha occ. eigenvalues -- -0.38021 -0.37412 -0.37336 -0.37067 -0.36809 Alpha occ. eigenvalues -- -0.36734 -0.36487 -0.36216 -0.35935 -0.35854 Alpha occ. eigenvalues -- -0.35603 -0.35187 -0.34896 -0.34630 -0.34361 Alpha occ. eigenvalues -- -0.34316 -0.33852 -0.33730 -0.33388 -0.33245 Alpha occ. eigenvalues -- -0.33071 -0.27944 -0.26067 -0.25199 -0.25124 Alpha occ. eigenvalues -- -0.25048 -0.24898 -0.24766 -0.23874 -0.21624 Alpha occ. eigenvalues -- -0.19931 Alpha virt. eigenvalues -- -0.05954 -0.04379 -0.02361 -0.00925 0.00245 Alpha virt. eigenvalues -- 0.00895 0.01026 0.01511 0.01926 0.02451 Alpha virt. eigenvalues -- 0.03575 0.03975 0.04174 0.04457 0.04836 Alpha virt. eigenvalues -- 0.05201 0.05378 0.06163 0.06232 0.06325 Alpha virt. eigenvalues -- 0.06760 0.06969 0.07334 0.07464 0.07815 Alpha virt. eigenvalues -- 0.08046 0.08439 0.08856 0.09133 0.09357 Alpha virt. eigenvalues -- 0.09692 0.09939 0.10254 0.10459 0.10888 Alpha virt. eigenvalues -- 0.11251 0.11508 0.11664 0.11947 0.12337 Alpha virt. eigenvalues -- 0.12398 0.12623 0.12873 0.13125 0.13376 Alpha virt. eigenvalues -- 0.13579 0.13699 0.14234 0.14772 0.15107 Alpha virt. eigenvalues -- 0.15200 0.15645 0.16793 0.16980 0.17662 Alpha virt. eigenvalues -- 0.18467 0.18649 0.19348 0.19504 0.20226 Alpha virt. eigenvalues -- 0.20806 0.21051 0.21419 0.21813 0.22118 Alpha virt. eigenvalues -- 0.22239 0.22392 0.22941 0.23237 0.23482 Alpha virt. eigenvalues -- 0.23719 0.24279 0.24550 0.24923 0.25814 Alpha virt. eigenvalues -- 0.26248 0.26468 0.27440 0.27899 0.28517 Alpha virt. eigenvalues -- 0.29046 0.29163 0.29461 0.29618 0.29929 Alpha virt. eigenvalues -- 0.30183 0.30313 0.30441 0.30555 0.31069 Alpha virt. eigenvalues -- 0.31240 0.31717 0.32427 0.32786 0.32901 Alpha virt. eigenvalues -- 0.33624 0.34106 0.34350 0.34621 0.34935 Alpha virt. eigenvalues -- 0.35662 0.35819 0.36088 0.36966 0.37038 Alpha virt. eigenvalues -- 0.37343 0.37586 0.38121 0.38445 0.39043 Alpha virt. eigenvalues -- 0.39528 0.39799 0.40317 0.40671 0.40971 Alpha virt. eigenvalues -- 0.41146 0.41901 0.42091 0.42688 0.43259 Alpha virt. eigenvalues -- 0.43542 0.43733 0.44604 0.45048 0.45168 Alpha virt. eigenvalues -- 0.45594 0.45898 0.45969 0.46680 0.47210 Alpha virt. eigenvalues -- 0.47668 0.48043 0.48272 0.48694 0.49119 Alpha virt. eigenvalues -- 0.49727 0.50254 0.50810 0.51367 0.52033 Alpha virt. eigenvalues -- 0.52488 0.52551 0.52699 0.53163 0.53838 Alpha virt. eigenvalues -- 0.54207 0.54320 0.54360 0.54488 0.54668 Alpha virt. eigenvalues -- 0.54945 0.55731 0.55882 0.56257 0.56532 Alpha virt. eigenvalues -- 0.56699 0.56854 0.56950 0.57260 0.57815 Alpha virt. eigenvalues -- 0.57994 0.58099 0.58572 0.58662 0.58771 Alpha virt. eigenvalues -- 0.59011 0.59215 0.59300 0.59499 0.59877 Alpha virt. eigenvalues -- 0.59931 0.60061 0.60344 0.60399 0.60594 Alpha virt. eigenvalues -- 0.60908 0.61576 0.61854 0.62130 0.62484 Alpha virt. eigenvalues -- 0.62582 0.62855 0.63027 0.63242 0.63542 Alpha virt. eigenvalues -- 0.63753 0.64181 0.64603 0.65037 0.65306 Alpha virt. eigenvalues -- 0.65530 0.65955 0.66233 0.66483 0.67044 Alpha virt. eigenvalues -- 0.67434 0.67495 0.67660 0.67990 0.69041 Alpha virt. eigenvalues -- 0.69477 0.69948 0.70451 0.70902 0.71040 Alpha virt. eigenvalues -- 0.72236 0.72480 0.72796 0.73993 0.74292 Alpha virt. eigenvalues -- 0.74948 0.75089 0.75423 0.77009 0.77797 Alpha virt. eigenvalues -- 0.77873 0.78333 0.78953 0.79302 0.79473 Alpha virt. eigenvalues -- 0.79993 0.80582 0.81052 0.81283 0.82072 Alpha virt. eigenvalues -- 0.82657 0.83150 0.83289 0.83996 0.84415 Alpha virt. eigenvalues -- 0.84946 0.85822 0.86221 0.86641 0.86921 Alpha virt. eigenvalues -- 0.87452 0.88332 0.88508 0.89324 0.89496 Alpha virt. eigenvalues -- 0.89922 0.90313 0.90773 0.90942 0.91554 Alpha virt. eigenvalues -- 0.92647 0.92834 0.93071 0.93510 0.93890 Alpha virt. eigenvalues -- 0.94289 0.94735 0.95197 0.95434 0.96018 Alpha virt. eigenvalues -- 0.96485 0.96961 0.97517 0.98239 0.98605 Alpha virt. eigenvalues -- 0.99430 0.99768 1.01241 1.01678 1.03079 Alpha virt. eigenvalues -- 1.04315 1.05116 1.05651 1.06745 1.06947 Alpha virt. eigenvalues -- 1.07544 1.07989 1.08758 1.09049 1.09471 Alpha virt. eigenvalues -- 1.10174 1.10545 1.11418 1.11851 1.11969 Alpha virt. eigenvalues -- 1.12772 1.13360 1.14414 1.15228 1.16324 Alpha virt. eigenvalues -- 1.16791 1.17609 1.18048 1.19076 1.19725 Alpha virt. eigenvalues -- 1.19924 1.20600 1.21151 1.22759 1.23499 Alpha virt. eigenvalues -- 1.23920 1.24411 1.24827 1.26408 1.26998 Alpha virt. eigenvalues -- 1.27824 1.28031 1.28428 1.30016 1.33236 Alpha virt. eigenvalues -- 1.34571 1.35233 1.35633 1.36619 1.37327 Alpha virt. eigenvalues -- 1.40127 1.40980 1.41443 1.41727 1.42312 Alpha virt. eigenvalues -- 1.42453 1.42971 1.44137 1.44555 1.44971 Alpha virt. eigenvalues -- 1.45185 1.45299 1.45559 1.45667 1.45800 Alpha virt. eigenvalues -- 1.46085 1.46186 1.46651 1.46889 1.47185 Alpha virt. eigenvalues -- 1.47421 1.47953 1.48400 1.49077 1.49728 Alpha virt. eigenvalues -- 1.50181 1.50566 1.51195 1.51433 1.51654 Alpha virt. eigenvalues -- 1.52426 1.52822 1.52863 1.53097 1.53916 Alpha virt. eigenvalues -- 1.54027 1.54393 1.55287 1.55491 1.55787 Alpha virt. eigenvalues -- 1.56174 1.56433 1.56829 1.56921 1.57500 Alpha virt. eigenvalues -- 1.57781 1.58085 1.58310 1.58722 1.58990 Alpha virt. eigenvalues -- 1.59337 1.60257 1.60771 1.61066 1.61164 Alpha virt. eigenvalues -- 1.61367 1.62493 1.62559 1.62868 1.63364 Alpha virt. eigenvalues -- 1.63834 1.64096 1.65406 1.66121 1.66567 Alpha virt. eigenvalues -- 1.66850 1.67509 1.68089 1.68691 1.68792 Alpha virt. eigenvalues -- 1.68967 1.69494 1.69867 1.70158 1.70197 Alpha virt. eigenvalues -- 1.70421 1.70705 1.71352 1.71661 1.71743 Alpha virt. eigenvalues -- 1.72666 1.73809 1.74094 1.75060 1.75371 Alpha virt. eigenvalues -- 1.75634 1.76073 1.76680 1.76953 1.77587 Alpha virt. eigenvalues -- 1.78590 1.78850 1.79190 1.79864 1.80493 Alpha virt. eigenvalues -- 1.80954 1.81119 1.81358 1.82435 1.83042 Alpha virt. eigenvalues -- 1.83937 1.85032 1.85488 1.85984 1.86319 Alpha virt. eigenvalues -- 1.87157 1.88042 1.88598 1.90144 1.90440 Alpha virt. eigenvalues -- 1.91174 1.91699 1.91948 1.93109 1.93463 Alpha virt. eigenvalues -- 1.93666 1.94204 1.94632 1.95976 1.96768 Alpha virt. eigenvalues -- 1.97141 1.97603 1.98398 1.98679 1.99448 Alpha virt. eigenvalues -- 1.99648 1.99990 2.01003 2.01109 2.02471 Alpha virt. eigenvalues -- 2.03388 2.03649 2.04194 2.04672 2.05292 Alpha virt. eigenvalues -- 2.05746 2.06340 2.06572 2.06755 2.07722 Alpha virt. eigenvalues -- 2.07999 2.08563 2.09072 2.09692 2.10078 Alpha virt. eigenvalues -- 2.10857 2.11008 2.11758 2.12419 2.12801 Alpha virt. eigenvalues -- 2.13751 2.13977 2.14314 2.15022 2.15666 Alpha virt. eigenvalues -- 2.16049 2.16443 2.16770 2.17524 2.17762 Alpha virt. eigenvalues -- 2.18185 2.18933 2.20509 2.21127 2.22299 Alpha virt. eigenvalues -- 2.22980 2.24004 2.25052 2.26434 2.26594 Alpha virt. eigenvalues -- 2.27931 2.28712 2.29238 2.30712 2.31096 Alpha virt. eigenvalues -- 2.31833 2.32891 2.33381 2.34131 2.35218 Alpha virt. eigenvalues -- 2.35415 2.35878 2.37150 2.37556 2.39344 Alpha virt. eigenvalues -- 2.39778 2.40752 2.40955 2.41287 2.41668 Alpha virt. eigenvalues -- 2.42256 2.42691 2.43372 2.44315 2.45977 Alpha virt. eigenvalues -- 2.46619 2.47081 2.47635 2.47873 2.48353 Alpha virt. eigenvalues -- 2.48765 2.49632 2.50458 2.51178 2.51266 Alpha virt. eigenvalues -- 2.51655 2.52552 2.52707 2.53353 2.54512 Alpha virt. eigenvalues -- 2.54863 2.55238 2.56161 2.56225 2.56681 Alpha virt. eigenvalues -- 2.57065 2.57548 2.58106 2.58433 2.58632 Alpha virt. eigenvalues -- 2.58837 2.59486 2.60488 2.60733 2.61307 Alpha virt. eigenvalues -- 2.62058 2.62480 2.63003 2.63077 2.63302 Alpha virt. eigenvalues -- 2.64435 2.65552 2.66488 2.67641 2.67672 Alpha virt. eigenvalues -- 2.68175 2.68321 2.69021 2.69484 2.70011 Alpha virt. eigenvalues -- 2.70287 2.70576 2.70895 2.71693 2.72029 Alpha virt. eigenvalues -- 2.73258 2.73832 2.74550 2.74878 2.76416 Alpha virt. eigenvalues -- 2.77010 2.77317 2.77645 2.79979 2.80121 Alpha virt. eigenvalues -- 2.80766 2.81423 2.82002 2.82098 2.83032 Alpha virt. eigenvalues -- 2.83955 2.84365 2.85480 2.87501 2.88258 Alpha virt. eigenvalues -- 2.88858 2.91957 2.92755 2.93197 2.93680 Alpha virt. eigenvalues -- 2.94654 2.95211 2.96858 2.97850 2.98201 Alpha virt. eigenvalues -- 2.99500 3.00694 3.02031 3.03213 3.03692 Alpha virt. eigenvalues -- 3.03874 3.08360 3.09920 3.11459 3.11780 Alpha virt. eigenvalues -- 3.12695 3.13221 3.14054 3.14811 3.17139 Alpha virt. eigenvalues -- 3.17829 3.22895 3.23563 3.24413 3.25207 Alpha virt. eigenvalues -- 3.27328 3.27589 3.28743 3.29535 3.30767 Alpha virt. eigenvalues -- 3.32501 3.34041 3.35599 3.36973 3.37278 Alpha virt. eigenvalues -- 3.40221 3.40856 3.42746 3.43583 3.46192 Alpha virt. eigenvalues -- 3.49477 3.61778 3.65636 3.66024 3.66976 Alpha virt. eigenvalues -- 3.68330 3.78415 3.79113 3.79197 3.79578 Alpha virt. eigenvalues -- 3.79642 3.79679 3.79979 3.80519 3.80655 Alpha virt. eigenvalues -- 3.80731 3.80867 3.82787 3.82911 3.83357 Alpha virt. eigenvalues -- 3.83713 3.89957 3.92699 3.97190 4.02530 Alpha virt. eigenvalues -- 4.06968 4.08049 4.18622 4.18984 4.19384 Alpha virt. eigenvalues -- 4.19726 4.23203 4.27396 4.30637 4.32783 Alpha virt. eigenvalues -- 4.33939 4.40069 4.42240 4.46343 4.53638 Alpha virt. eigenvalues -- 4.64706 7.80417 7.81448 7.81853 7.82023 Alpha virt. eigenvalues -- 7.82362 17.20768 17.21255 17.22171 17.23127 Alpha virt. eigenvalues -- 17.24602 17.40601 17.41825 17.45794 17.46659 Alpha virt. eigenvalues -- 17.48767 17.49210 17.49887 17.50447 17.51388 Alpha virt. eigenvalues -- 17.54103 23.39379 23.46771 23.55304 23.62559 Alpha virt. eigenvalues -- 23.67232 23.75825 23.77789 23.79333 23.80504 Alpha virt. eigenvalues -- 23.81502 23.85454 23.86205 23.86608 23.86906 Alpha virt. eigenvalues -- 23.87202 23.93187 23.93913 23.94257 23.94859 Alpha virt. eigenvalues -- 23.95047 24.05807 24.06868 24.08340 24.09348 Alpha virt. eigenvalues -- 24.11730 24.12466 24.13266 24.13572 24.14108 Alpha virt. eigenvalues -- 24.16266 188.92088 188.93446 188.94054 188.94366 Alpha virt. eigenvalues -- 188.94609 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.235272 2 C 0.006981 3 C -0.021410 4 C -0.204149 5 S 0.311110 6 H 0.092472 7 C -0.232754 8 C -0.271183 9 H 0.111213 10 H 0.129721 11 H 0.101104 12 H 0.106708 13 H 0.118841 14 C -0.239503 15 C -0.013010 16 S 0.320603 17 C -0.023168 18 H 0.097721 19 C -0.237129 20 C -0.232509 21 C -0.013423 22 S 0.286813 23 C -0.022391 24 H 0.106765 25 C -0.208177 26 C -0.247613 27 C -0.027198 28 S 0.291769 29 C -0.065822 30 H 0.091690 31 C -0.266330 32 H 0.124820 33 C -0.196905 34 C -0.279301 35 H 0.121987 36 H 0.113746 37 H 0.109012 38 H 0.121126 39 H 0.106099 40 C -0.193724 41 C -0.281992 42 H 0.120235 43 H 0.129137 44 H 0.113225 45 H 0.106920 46 H 0.106255 47 C -0.176512 48 C -0.323187 49 H 0.118330 50 H 0.117701 51 H 0.102854 52 H 0.116698 53 H 0.115756 54 C -0.257437 55 C -0.004409 56 S 0.282121 57 C -0.056743 58 C -0.275073 59 H 0.093799 60 H 0.133349 61 C -0.195341 62 C -0.282656 63 H 0.125770 64 H 0.116175 65 H 0.104020 66 H 0.103343 67 H 0.108332 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.235272 2 C 0.006981 3 C 0.071062 4 C -0.204149 5 S 0.311110 6 H 0.000000 7 C 0.008180 8 C 0.055470 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.239503 15 C 0.084711 16 S 0.320603 17 C -0.023168 18 H 0.000000 19 C -0.237129 20 C -0.232509 21 C 0.093342 22 S 0.286813 23 C -0.022391 24 H 0.000000 25 C -0.208177 26 C -0.247613 27 C 0.064492 28 S 0.291769 29 C -0.065822 30 H 0.000000 31 C -0.141510 32 H 0.000000 33 C 0.038828 34 C 0.056936 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.055648 41 C 0.044409 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.059519 48 C 0.012120 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.257437 55 C -0.004409 56 S 0.282121 57 C 0.037056 58 C -0.141724 59 H 0.000000 60 H 0.000000 61 C 0.046604 62 C 0.033040 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.060883 2 C -0.028567 3 C -0.161381 4 C 0.092356 5 S -0.057396 6 H 0.039296 7 C 0.135533 8 C 0.069322 9 H -0.060559 10 H -0.019149 11 H -0.043787 12 H -0.014270 13 H -0.001519 14 C 0.115264 15 C -0.158732 16 S -0.066884 17 C -0.028094 18 H 0.046760 19 C 0.035226 20 C 0.152970 21 C -0.154152 22 S -0.098198 23 C -0.024619 24 H 0.057339 25 C 0.014105 26 C 0.210216 27 C -0.151559 28 S -0.061253 29 C -0.031962 30 H 0.060007 31 C -0.158556 32 H 0.068166 33 C 0.134856 34 C 0.062218 35 H -0.020393 36 H -0.049104 37 H -0.040425 38 H -0.000829 39 H -0.013565 40 C 0.128685 41 C 0.062749 42 H -0.019045 43 H -0.034313 44 H -0.039943 45 H -0.011324 46 H -0.012530 47 C 0.172551 48 C 0.058192 49 H -0.059433 50 H -0.058995 51 H -0.041792 52 H -0.005696 53 H -0.006351 54 C 0.113135 55 C -0.025885 56 S -0.034755 57 C -0.135265 58 C -0.139409 59 H 0.038704 60 H 0.067988 61 C 0.132731 62 C 0.074803 63 H -0.044714 64 H -0.015214 65 H -0.040713 66 H -0.021448 67 H -0.012279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060883 2 C -0.028567 3 C -0.122085 4 C 0.092356 5 S -0.057396 6 H 0.000000 7 C 0.055825 8 C 0.009746 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.115264 15 C -0.111972 16 S -0.066884 17 C -0.028094 18 H 0.000000 19 C 0.035226 20 C 0.152970 21 C -0.096813 22 S -0.098198 23 C -0.024619 24 H 0.000000 25 C 0.014105 26 C 0.210216 27 C -0.091552 28 S -0.061253 29 C -0.031962 30 H 0.000000 31 C -0.090390 32 H 0.000000 33 C 0.065359 34 C 0.007399 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.075326 41 C -0.001047 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.054123 48 C 0.004353 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C 0.113135 55 C -0.025885 56 S -0.034755 57 C -0.096562 58 C -0.071421 59 H 0.000000 60 H 0.000000 61 C 0.072803 62 C 0.000364 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39295.2849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3766 Y= 0.3278 Z= -0.3947 Tot= 0.6365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.5997 YY= -239.2353 ZZ= -244.6916 XY= -6.2116 XZ= 2.1619 YZ= 0.0305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.2425 YY= -7.3931 ZZ= -12.8494 XY= -6.2116 XZ= 2.1619 YZ= 0.0305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.9670 YYY= 13.6082 ZZZ= 0.3580 XYY= -34.6285 XXY= 22.3494 XXZ= -19.1936 XZZ= 48.7130 YZZ= -15.1643 YYZ= -6.2921 XYZ= 17.3390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43378.7934 YYYY= -4187.6167 ZZZZ= -2358.7561 XXXY= 11.2640 XXXZ= 731.5268 YYYX= -34.1254 YYYZ= 0.3507 ZZZX= 1.7408 ZZZY= 7.7427 XXYY= -8699.8839 XXZZ= -8491.4784 YYZZ= -1083.0007 XXYZ= 25.8992 YYXZ= -24.2429 ZZXY= -4.3584 N-N= 4.254497315079D+03 E-N=-1.593957456145D+04 KE= 3.145796554422D+03 Exact polarizability: 769.614 4.640 387.700 17.361 0.605 317.466 Approx polarizability: 946.805 11.557 654.184 16.009 -1.615 554.750 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131045 0.000374236 -0.000092804 2 6 -0.000239501 0.000079567 0.000006883 3 6 0.000227055 -0.000063194 0.000290032 4 6 0.000063313 0.000421897 -0.000160166 5 16 0.000060938 -0.000373205 0.000089886 6 1 -0.000063136 -0.000145966 -0.000117375 7 6 -0.000010482 -0.000060831 -0.000342681 8 6 0.000022211 0.000079367 -0.000051400 9 1 -0.000206557 -0.000056970 0.000260821 10 1 0.000123344 0.000035111 -0.000124286 11 1 0.000179152 -0.000184840 0.000078035 12 1 0.000036774 0.000056900 -0.000106020 13 1 -0.000142756 -0.000017912 0.000149343 14 6 0.000088343 -0.000081893 0.000206853 15 6 0.000048294 -0.000098879 0.000206682 16 16 -0.000002481 -0.000011850 -0.000130112 17 6 0.000078007 0.000092462 0.000156939 18 1 -0.000024018 0.000041339 -0.000247585 19 6 0.000008695 0.000085103 0.000205305 20 6 -0.000083002 -0.000357468 -0.000241897 21 6 -0.000259591 0.000065840 0.000276489 22 16 -0.000036589 0.000327845 0.000226130 23 6 0.000247730 -0.000142792 0.000030489 24 1 0.000097197 0.000119863 -0.000097396 25 6 0.000029156 -0.000339992 -0.000045327 26 6 0.000267319 0.000208703 -0.000512820 27 6 0.000344435 0.000030271 0.000478164 28 16 0.000099235 -0.000038283 0.000471570 29 6 -0.000428663 -0.000026122 -0.000102881 30 1 -0.000105380 -0.000053075 0.000020095 31 6 -0.000249207 0.000011014 -0.000344605 32 1 -0.000009448 -0.000020056 -0.000167941 33 6 0.000072642 -0.000031879 -0.000302467 34 6 0.000003767 -0.000051500 -0.000094083 35 1 0.000027216 -0.000048460 -0.000031525 36 1 -0.000099902 0.000091341 0.000176146 37 1 -0.000020398 -0.000125632 -0.000058946 38 1 -0.000072871 0.000192388 0.000117974 39 1 0.000058503 -0.000010035 -0.000067893 40 6 0.000003281 0.000108913 -0.000359008 41 6 -0.000041278 -0.000072210 -0.000060000 42 1 -0.000056358 -0.000040854 -0.000107281 43 1 0.000121972 -0.000011442 0.000266759 44 1 -0.000149497 0.000206910 0.000032665 45 1 0.000105235 -0.000013495 0.000194884 46 1 0.000014671 -0.000033242 -0.000118677 47 6 -0.000122128 -0.000031077 -0.000209349 48 6 -0.000020894 -0.000018606 -0.000093820 49 1 0.000083426 -0.000201849 0.000079856 50 1 -0.000013212 0.000211023 0.000157010 51 1 0.000197880 -0.000008809 0.000243004 52 1 -0.000073610 0.000154331 0.000001578 53 1 -0.000015998 -0.000131850 -0.000069283 54 6 -0.000085913 -0.000237861 0.000226628 55 6 -0.000154653 -0.000060459 0.000125544 56 16 0.000015073 0.000127018 -0.000158685 57 6 -0.000037321 0.000108688 0.000260821 58 6 0.000047410 -0.000051896 0.000440413 59 1 0.000043066 -0.000016723 -0.000277793 60 1 0.000091730 0.000030367 -0.000315874 61 6 -0.000061870 0.000031685 -0.000332360 62 6 -0.000013652 0.000053158 -0.000087517 63 1 0.000098684 -0.000081530 0.000157473 64 1 -0.000022932 0.000041089 -0.000024584 65 1 0.000003779 0.000159738 -0.000035630 66 1 -0.000056274 0.000003511 -0.000071690 67 1 0.000101087 -0.000196939 0.000127289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512820 RMS 0.000165180 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-311G(d,p) (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 862 basis functions, 1446 primitive gaussians, 897 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4254.4973150790 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 Big=T One-electron integrals computed using PRISM. NBasis= 862 RedAO= T NBF= 862 NBsUse= 862 1.00D-06 NBFU= 862 The nuclear repulsion energy is now 4254.4973150790 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -3153.81573693 A.U. after 10 cycles Convg = 0.9286D-08 -V/T = 2.0025 S**2 = 0.0000 Range of M.O.s used for correlation: 1 862 NBasis= 862 NAE= 146 NBE= 146 NFC= 0 NFV= 0 NROrb= 862 NOA= 146 NOB= 146 NVA= 716 NVB= 716 **** Warning!!: The largest alpha MO coefficient is 0.12046696D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 7 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 8. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 9. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 10. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 11. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 12. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 13. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 14. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 15. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 16. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 17. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 18. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. 3 vectors were produced by pass 19. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 20. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 21. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 22. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 3 vectors were produced by pass 23. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 2 vectors were produced by pass 24. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. 1 vectors were produced by pass 25. PrismC: NFx= 2048 NFxT= 10 NFxU= 9. Inv2: IOpt= 1 Iter= 1 AM= 9.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 75 with in-core refinement. PrismC: NFx= 2048 NFxT= 10 NFxU= 10. Isotropic polarizability for W= 0.000000 491.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.87542 -88.87538 -88.87538 -88.87536 -88.87482 Alpha occ. eigenvalues -- -10.21492 -10.21478 -10.21348 -10.21281 -10.21203 Alpha occ. eigenvalues -- -10.21160 -10.21065 -10.21031 -10.20015 -10.19462 Alpha occ. eigenvalues -- -10.18728 -10.18677 -10.18520 -10.18459 -10.18294 Alpha occ. eigenvalues -- -10.18061 -10.17795 -10.17748 -10.17622 -10.17608 Alpha occ. eigenvalues -- -10.17563 -10.17552 -10.17493 -10.17481 -10.17211 Alpha occ. eigenvalues -- -10.16639 -10.16619 -10.16058 -10.15862 -10.15839 Alpha occ. eigenvalues -- -7.96175 -7.96174 -7.96173 -7.96170 -7.96121 Alpha occ. eigenvalues -- -5.92478 -5.92474 -5.92471 -5.92469 -5.92426 Alpha occ. eigenvalues -- -5.92099 -5.92098 -5.92092 -5.92092 -5.92049 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occ. eigenvalues -- -0.36482 -0.36258 -0.36103 -0.35844 -0.35541 Alpha occ. eigenvalues -- -0.35239 -0.35008 -0.34885 -0.34849 -0.34481 Alpha occ. eigenvalues -- -0.34054 -0.33980 -0.33625 -0.33512 -0.33329 Alpha occ. eigenvalues -- -0.33102 -0.27986 -0.26103 -0.25260 -0.25159 Alpha occ. eigenvalues -- -0.25100 -0.24915 -0.24812 -0.23883 -0.21679 Alpha occ. eigenvalues -- -0.19950 Alpha virt. eigenvalues -- -0.05991 -0.04444 -0.02405 -0.00969 0.00157 Alpha virt. eigenvalues -- 0.00829 0.00930 0.01384 0.01838 0.02425 Alpha virt. eigenvalues -- 0.03493 0.03919 0.04379 0.04847 0.04950 Alpha virt. eigenvalues -- 0.05376 0.05579 0.05996 0.06347 0.06691 Alpha virt. eigenvalues -- 0.06835 0.07200 0.07351 0.07496 0.07709 Alpha virt. eigenvalues -- 0.07830 0.08581 0.08916 0.09207 0.09563 Alpha virt. eigenvalues -- 0.09826 0.10242 0.10640 0.10908 0.11025 Alpha virt. eigenvalues -- 0.11529 0.11565 0.11850 0.12076 0.12270 Alpha virt. eigenvalues -- 0.12327 0.12787 0.12984 0.13252 0.13346 Alpha virt. eigenvalues -- 0.13962 0.14244 0.14442 0.14803 0.14884 Alpha virt. eigenvalues -- 0.15287 0.15555 0.16567 0.16735 0.17630 Alpha virt. eigenvalues -- 0.18500 0.18650 0.19426 0.19467 0.20476 Alpha virt. eigenvalues -- 0.20797 0.21065 0.21428 0.21663 0.22010 Alpha virt. eigenvalues -- 0.22298 0.22521 0.22984 0.23044 0.23464 Alpha virt. eigenvalues -- 0.23827 0.24096 0.24615 0.24863 0.25864 Alpha virt. eigenvalues -- 0.26344 0.26656 0.27378 0.27766 0.28564 Alpha virt. eigenvalues -- 0.29040 0.29531 0.29743 0.29815 0.30034 Alpha virt. eigenvalues -- 0.30148 0.30445 0.30452 0.30762 0.30889 Alpha virt. eigenvalues -- 0.31024 0.31680 0.32625 0.32979 0.33157 Alpha virt. eigenvalues -- 0.33369 0.33859 0.34629 0.34861 0.34996 Alpha virt. eigenvalues -- 0.35869 0.35952 0.36291 0.36913 0.37098 Alpha virt. eigenvalues -- 0.37389 0.37706 0.38431 0.38747 0.39031 Alpha virt. eigenvalues -- 0.39519 0.39837 0.40375 0.40735 0.41125 Alpha virt. eigenvalues -- 0.41179 0.41859 0.42028 0.42730 0.43234 Alpha virt. eigenvalues -- 0.43360 0.43768 0.44549 0.45029 0.45329 Alpha virt. eigenvalues -- 0.45610 0.45935 0.45996 0.46721 0.47198 Alpha virt. eigenvalues -- 0.47615 0.48012 0.48293 0.48848 0.48891 Alpha virt. eigenvalues -- 0.49873 0.50282 0.50928 0.51259 0.52064 Alpha virt. eigenvalues -- 0.52405 0.52755 0.53102 0.53436 0.54085 Alpha virt. eigenvalues -- 0.54157 0.54279 0.54488 0.54885 0.55013 Alpha virt. eigenvalues -- 0.55084 0.55831 0.55979 0.56424 0.56597 Alpha virt. eigenvalues -- 0.56764 0.57028 0.57181 0.57471 0.57830 Alpha virt. eigenvalues -- 0.58111 0.58306 0.58631 0.58814 0.58970 Alpha virt. eigenvalues -- 0.59194 0.59279 0.59509 0.59660 0.59808 Alpha virt. eigenvalues -- 0.60006 0.60177 0.60425 0.60580 0.60821 Alpha virt. eigenvalues -- 0.60972 0.61642 0.62071 0.62263 0.62579 Alpha virt. eigenvalues -- 0.62774 0.63055 0.63134 0.63276 0.63538 Alpha virt. eigenvalues -- 0.63885 0.64117 0.64429 0.64991 0.65135 Alpha virt. eigenvalues -- 0.65587 0.66015 0.66332 0.66694 0.67060 Alpha virt. eigenvalues -- 0.67303 0.67595 0.67853 0.68134 0.69237 Alpha virt. eigenvalues -- 0.69549 0.70174 0.70486 0.70656 0.71248 Alpha virt. eigenvalues -- 0.72156 0.72477 0.72626 0.73819 0.74180 Alpha virt. eigenvalues -- 0.74966 0.74977 0.75341 0.76825 0.77672 Alpha virt. eigenvalues -- 0.77873 0.78276 0.79083 0.79340 0.79389 Alpha virt. eigenvalues -- 0.79936 0.80600 0.81061 0.81246 0.82021 Alpha virt. eigenvalues -- 0.82515 0.83104 0.83611 0.84091 0.84523 Alpha virt. eigenvalues -- 0.84941 0.85901 0.86228 0.86593 0.86951 Alpha virt. eigenvalues -- 0.87487 0.88231 0.88632 0.89219 0.89472 Alpha virt. eigenvalues -- 0.89989 0.90279 0.90917 0.91137 0.91509 Alpha virt. eigenvalues -- 0.92645 0.92853 0.92938 0.93427 0.93923 Alpha virt. eigenvalues -- 0.94350 0.94770 0.95223 0.95459 0.96165 Alpha virt. eigenvalues -- 0.96424 0.97019 0.97615 0.98286 0.98557 Alpha virt. eigenvalues -- 0.99251 0.99659 1.01048 1.01735 1.02928 Alpha virt. eigenvalues -- 1.04545 1.05252 1.05628 1.06902 1.06992 Alpha virt. eigenvalues -- 1.07650 1.08352 1.08732 1.09158 1.09484 Alpha virt. eigenvalues -- 1.10186 1.10486 1.11326 1.11790 1.12043 Alpha virt. eigenvalues -- 1.12668 1.13233 1.14521 1.15172 1.16362 Alpha virt. eigenvalues -- 1.16715 1.17814 1.17942 1.19258 1.19803 Alpha virt. eigenvalues -- 1.20303 1.20648 1.20802 1.22729 1.23823 Alpha virt. eigenvalues -- 1.24374 1.24776 1.25058 1.26421 1.26744 Alpha virt. eigenvalues -- 1.27886 1.28200 1.28515 1.30046 1.33205 Alpha virt. eigenvalues -- 1.34443 1.35233 1.35809 1.36083 1.37514 Alpha virt. eigenvalues -- 1.40192 1.41142 1.41836 1.41972 1.42196 Alpha virt. eigenvalues -- 1.42575 1.43104 1.44254 1.44492 1.45054 Alpha virt. eigenvalues -- 1.45239 1.45696 1.45880 1.46167 1.46262 Alpha virt. eigenvalues -- 1.46362 1.46533 1.46696 1.46880 1.47266 Alpha virt. eigenvalues -- 1.47415 1.48067 1.48694 1.48872 1.49767 Alpha virt. eigenvalues -- 1.50391 1.50696 1.51349 1.51678 1.51725 Alpha virt. eigenvalues -- 1.52492 1.52514 1.52909 1.53113 1.54125 Alpha virt. eigenvalues -- 1.54188 1.54639 1.55101 1.55378 1.55856 Alpha virt. eigenvalues -- 1.56248 1.56432 1.56854 1.57192 1.57417 Alpha virt. eigenvalues -- 1.57789 1.58267 1.58509 1.59078 1.59219 Alpha virt. eigenvalues -- 1.59407 1.60319 1.60767 1.61143 1.61349 Alpha virt. eigenvalues -- 1.61488 1.62442 1.62663 1.62996 1.63590 Alpha virt. eigenvalues -- 1.63714 1.64387 1.65526 1.65675 1.66317 Alpha virt. eigenvalues -- 1.66739 1.67633 1.68074 1.68731 1.69076 Alpha virt. eigenvalues -- 1.69489 1.69700 1.70004 1.70115 1.70263 Alpha virt. eigenvalues -- 1.70462 1.70938 1.71100 1.71596 1.71696 Alpha virt. eigenvalues -- 1.72589 1.73652 1.74359 1.75220 1.75483 Alpha virt. eigenvalues -- 1.75803 1.76252 1.76607 1.77004 1.77828 Alpha virt. eigenvalues -- 1.78697 1.78868 1.79684 1.80152 1.80700 Alpha virt. eigenvalues -- 1.81061 1.81229 1.81473 1.82295 1.83208 Alpha virt. eigenvalues -- 1.83732 1.85297 1.85373 1.85956 1.86313 Alpha virt. eigenvalues -- 1.87193 1.88016 1.88597 1.90193 1.90534 Alpha virt. eigenvalues -- 1.91217 1.91679 1.91974 1.93094 1.93569 Alpha virt. eigenvalues -- 1.93719 1.94518 1.94748 1.96119 1.96696 Alpha virt. eigenvalues -- 1.97093 1.97601 1.98169 1.98754 1.99351 Alpha virt. eigenvalues -- 1.99657 2.00120 2.00903 2.01155 2.02704 Alpha virt. eigenvalues -- 2.03501 2.03894 2.04173 2.04552 2.05445 Alpha virt. eigenvalues -- 2.05853 2.06360 2.06646 2.06778 2.07608 Alpha virt. eigenvalues -- 2.08285 2.08420 2.09176 2.09721 2.10033 Alpha virt. eigenvalues -- 2.10678 2.11177 2.11701 2.12836 2.13126 Alpha virt. eigenvalues -- 2.14055 2.14255 2.14564 2.15079 2.15638 Alpha virt. eigenvalues -- 2.16018 2.16443 2.16836 2.17604 2.17841 Alpha virt. eigenvalues -- 2.18361 2.19100 2.20489 2.21157 2.22303 Alpha virt. eigenvalues -- 2.23203 2.24351 2.24890 2.26088 2.26704 Alpha virt. eigenvalues -- 2.27592 2.28602 2.30294 2.30897 2.31337 Alpha virt. eigenvalues -- 2.32098 2.32752 2.33476 2.34296 2.35187 Alpha virt. eigenvalues -- 2.35434 2.36217 2.37566 2.37775 2.40087 Alpha virt. eigenvalues -- 2.40419 2.40492 2.40737 2.41551 2.41915 Alpha virt. eigenvalues -- 2.42624 2.43058 2.43433 2.44071 2.45821 Alpha virt. eigenvalues -- 2.46397 2.47154 2.47722 2.47910 2.48261 Alpha virt. eigenvalues -- 2.48617 2.49678 2.50631 2.51197 2.51701 Alpha virt. eigenvalues -- 2.52226 2.52531 2.52871 2.53399 2.54693 Alpha virt. eigenvalues -- 2.55181 2.55509 2.56120 2.56345 2.56676 Alpha virt. eigenvalues -- 2.57249 2.57669 2.57842 2.58329 2.58841 Alpha virt. eigenvalues -- 2.59622 2.59791 2.60435 2.60945 2.61452 Alpha virt. eigenvalues -- 2.61800 2.62552 2.63128 2.63631 2.63731 Alpha virt. eigenvalues -- 2.64465 2.65556 2.66602 2.67240 2.67699 Alpha virt. eigenvalues -- 2.68517 2.68583 2.69118 2.69768 2.69829 Alpha virt. eigenvalues -- 2.70184 2.70574 2.70989 2.71481 2.72471 Alpha virt. eigenvalues -- 2.73293 2.74159 2.74627 2.75444 2.76287 Alpha virt. eigenvalues -- 2.77176 2.77459 2.77591 2.79491 2.80456 Alpha virt. eigenvalues -- 2.80726 2.81571 2.81913 2.82431 2.83268 Alpha virt. eigenvalues -- 2.83777 2.84632 2.85499 2.87499 2.88352 Alpha virt. eigenvalues -- 2.88817 2.92267 2.92961 2.93152 2.93773 Alpha virt. eigenvalues -- 2.94709 2.95084 2.96768 2.97881 2.98365 Alpha virt. eigenvalues -- 2.99794 3.00802 3.02023 3.03049 3.03511 Alpha virt. eigenvalues -- 3.04032 3.08357 3.09746 3.11436 3.12024 Alpha virt. eigenvalues -- 3.12676 3.13147 3.14341 3.14912 3.17382 Alpha virt. eigenvalues -- 3.17786 3.22865 3.23583 3.24178 3.25381 Alpha virt. eigenvalues -- 3.27329 3.27677 3.28757 3.29590 3.30758 Alpha virt. eigenvalues -- 3.32465 3.34178 3.35429 3.37001 3.37257 Alpha virt. eigenvalues -- 3.40329 3.40901 3.42774 3.43606 3.46050 Alpha virt. eigenvalues -- 3.49371 3.61966 3.65679 3.66064 3.66961 Alpha virt. eigenvalues -- 3.68269 3.79588 3.79635 3.79726 3.79815 Alpha virt. eigenvalues -- 3.79969 3.80385 3.80407 3.80444 3.80480 Alpha virt. eigenvalues -- 3.80509 3.80790 3.82722 3.83023 3.83113 Alpha virt. eigenvalues -- 3.83726 3.89991 3.92634 3.97193 4.02432 Alpha virt. eigenvalues -- 4.06950 4.08972 4.18598 4.18776 4.19302 Alpha virt. eigenvalues -- 4.19898 4.23232 4.27347 4.30642 4.32643 Alpha virt. eigenvalues -- 4.34015 4.40653 4.42303 4.46398 4.53637 Alpha virt. eigenvalues -- 4.64678 7.80287 7.81332 7.81797 7.82000 Alpha virt. eigenvalues -- 7.82259 17.20665 17.21110 17.22133 17.23056 Alpha virt. eigenvalues -- 17.24548 17.40486 17.41680 17.45739 17.46540 Alpha virt. eigenvalues -- 17.48655 17.49133 17.49805 17.50372 17.51402 Alpha virt. eigenvalues -- 17.54038 23.39354 23.46729 23.55291 23.62586 Alpha virt. eigenvalues -- 23.67206 23.75781 23.77731 23.79338 23.80456 Alpha virt. eigenvalues -- 23.81498 23.86170 23.86554 23.86638 23.86710 Alpha virt. eigenvalues -- 23.87273 23.93970 23.94236 23.94412 23.94580 Alpha virt. eigenvalues -- 23.95101 24.05794 24.06814 24.08268 24.09391 Alpha virt. eigenvalues -- 24.11763 24.12441 24.13262 24.13595 24.14137 Alpha virt. eigenvalues -- 24.16107 188.91963 188.93328 188.94015 188.94293 Alpha virt. eigenvalues -- 188.94573 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.235024 2 C 0.008548 3 C -0.016818 4 C -0.203519 5 S 0.284697 6 H 0.104132 7 C -0.231470 8 C -0.273164 9 H 0.128082 10 H 0.135838 11 H 0.114645 12 H 0.104928 13 H 0.106058 14 C -0.237295 15 C -0.012162 16 S 0.319409 17 C -0.023068 18 H 0.101443 19 C -0.238863 20 C -0.232561 21 C -0.018761 22 S 0.310526 23 C -0.023867 24 H 0.094231 25 C -0.206007 26 C -0.250844 27 C -0.019732 28 S 0.257811 29 C -0.066164 30 H 0.106283 31 C -0.265319 32 H 0.120301 33 C -0.194195 34 C -0.282721 35 H 0.120020 36 H 0.126357 37 H 0.105655 38 H 0.108595 39 H 0.104073 40 C -0.195447 41 C -0.280394 42 H 0.119534 43 H 0.111374 44 H 0.100412 45 H 0.120460 46 H 0.105255 47 C -0.175366 48 C -0.323423 49 H 0.127774 50 H 0.130007 51 H 0.120266 52 H 0.108737 53 H 0.110853 54 C -0.254944 55 C -0.004761 56 S 0.274719 57 C -0.056498 58 C -0.276673 59 H 0.090843 60 H 0.127697 61 C -0.197968 62 C -0.279108 63 H 0.113157 64 H 0.118914 65 H 0.108667 66 H 0.105188 67 H 0.120643 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.235024 2 C 0.008548 3 C 0.087315 4 C -0.203519 5 S 0.284697 6 H 0.000000 7 C 0.032449 8 C 0.052468 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.237295 15 C 0.089282 16 S 0.319409 17 C -0.023068 18 H 0.000000 19 C -0.238863 20 C -0.232561 21 C 0.075471 22 S 0.310526 23 C -0.023867 24 H 0.000000 25 C -0.206007 26 C -0.250844 27 C 0.086552 28 S 0.257811 29 C -0.066164 30 H 0.000000 31 C -0.145018 32 H 0.000000 33 C 0.052181 34 C 0.035602 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.035461 41 C 0.045733 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.082416 48 C 0.016432 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C -0.254944 55 C -0.004761 56 S 0.274719 57 C 0.034345 58 C -0.148976 59 H 0.000000 60 H 0.000000 61 C 0.034103 62 C 0.055390 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.039554 2 C -0.013366 3 C -0.154816 4 C 0.081397 5 S -0.075225 6 H 0.048210 7 C 0.122179 8 C 0.070442 9 H -0.042732 10 H -0.016478 11 H -0.031660 12 H -0.015246 13 H -0.010363 14 C 0.141379 15 C -0.176205 16 S -0.066152 17 C -0.013012 18 H 0.048554 19 C 0.015566 20 C 0.163570 21 C -0.157292 22 S -0.080768 23 C -0.044269 24 H 0.048073 25 C 0.035169 26 C 0.191723 27 C -0.143577 28 S -0.093315 29 C -0.017454 30 H 0.070932 31 C -0.156584 32 H 0.065222 33 C 0.132778 34 C 0.065596 35 H -0.019317 36 H -0.039202 37 H -0.046366 38 H -0.010274 39 H -0.015787 40 C 0.140882 41 C 0.063034 42 H -0.019341 43 H -0.051681 44 H -0.052439 45 H -0.002462 46 H -0.013562 47 C 0.156164 48 C 0.056213 49 H -0.047367 50 H -0.044970 51 H -0.024660 52 H -0.011431 53 H -0.009889 54 C 0.130413 55 C -0.035303 56 S -0.042038 57 C -0.125766 58 C -0.143432 59 H 0.036005 60 H 0.061432 61 C 0.133876 62 C 0.071842 63 H -0.054469 64 H -0.016172 65 H -0.034074 66 H -0.018695 67 H -0.002996 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039554 2 C -0.013366 3 C -0.106606 4 C 0.081397 5 S -0.075225 6 H 0.000000 7 C 0.062969 8 C 0.013173 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.141379 15 C -0.127651 16 S -0.066152 17 C -0.013012 18 H 0.000000 19 C 0.015566 20 C 0.163570 21 C -0.109219 22 S -0.080768 23 C -0.044269 24 H 0.000000 25 C 0.035169 26 C 0.191723 27 C -0.072645 28 S -0.093315 29 C -0.017454 30 H 0.000000 31 C -0.091362 32 H 0.000000 33 C 0.074260 34 C -0.006830 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.069860 41 C -0.005429 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 C 0.063826 48 C 0.010233 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 C 0.130413 55 C -0.035303 56 S -0.042038 57 C -0.089761 58 C -0.082000 59 H 0.000000 60 H 0.000000 61 C 0.063235 62 C 0.016077 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 39294.2707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5418 Y= 0.3343 Z= 2.6546 Tot= 2.7299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -210.7663 YY= -239.4288 ZZ= -243.9673 XY= -5.4825 XZ= 5.8299 YZ= -0.3954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.6211 YY= -8.0413 ZZ= -12.5798 XY= -5.4825 XZ= 5.8299 YZ= -0.3954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.3521 YYY= 13.1138 ZZZ= 23.7862 XYY= -38.9395 XXY= 30.8610 XXZ= 95.7986 XZZ= 50.1344 YZZ= -15.1347 YYZ= 7.2621 XYZ= 15.2412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-43262.7718 YYYY= -4193.0285 ZZZZ= -2344.6341 XXXY= -26.5761 XXXZ= 1023.8822 YYYX= -28.1257 YYYZ= -3.5964 ZZZX= 67.9066 ZZZY= -1.8005 XXYY= -8704.9284 XXZZ= -8372.2533 YYZZ= -1086.3379 XXYZ= 40.8612 YYXZ= -28.0075 ZZXY= 12.8047 N-N= 4.254497315079D+03 E-N=-1.593965784778D+04 KE= 3.145797203967D+03 Exact polarizability: 769.962 4.662 387.785 17.035 0.741 317.445 Approx polarizability: 947.089 11.477 654.206 15.874 -1.508 554.735 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143341 -0.000372233 0.000084330 2 6 0.000250959 -0.000084995 0.000011691 3 6 -0.000236833 0.000058960 -0.000280744 4 6 -0.000065128 -0.000414100 0.000139916 5 16 -0.000064902 0.000375915 -0.000112833 6 1 0.000055749 0.000143082 0.000126607 7 6 0.000018809 0.000067174 0.000317121 8 6 -0.000036140 -0.000077758 0.000052105 9 1 0.000192915 0.000053829 -0.000227328 10 1 -0.000117217 -0.000030668 0.000127399 11 1 -0.000173138 0.000178405 -0.000063196 12 1 -0.000038364 -0.000057333 0.000104100 13 1 0.000147450 0.000019009 -0.000163287 14 6 -0.000096314 0.000076372 -0.000201754 15 6 -0.000044704 0.000105094 -0.000210696 16 16 0.000003566 0.000006963 0.000136414 17 6 -0.000087909 -0.000083720 -0.000155319 18 1 0.000023439 -0.000040042 0.000248511 19 6 -0.000005384 -0.000089492 -0.000208834 20 6 0.000081014 0.000351895 0.000239167 21 6 0.000251304 -0.000058489 -0.000282181 22 16 0.000034370 -0.000324519 -0.000195765 23 6 -0.000230048 0.000138313 -0.000050192 24 1 -0.000103811 -0.000125699 0.000085915 25 6 -0.000016894 0.000341301 0.000053604 26 6 -0.000286263 -0.000214034 0.000516673 27 6 -0.000350621 -0.000027814 -0.000474987 28 16 -0.000096362 0.000038082 -0.000518050 29 6 0.000446709 0.000026714 0.000133649 30 1 0.000096055 0.000048251 0.000002938 31 6 0.000261302 -0.000008449 0.000345032 32 1 0.000012777 0.000020575 0.000167250 33 6 -0.000064208 0.000017672 0.000300655 34 6 -0.000009845 0.000064155 0.000095089 35 1 -0.000024491 0.000048135 0.000030260 36 1 0.000095714 -0.000083237 -0.000161194 37 1 0.000024801 0.000128776 0.000056665 38 1 0.000077941 -0.000200664 -0.000136369 39 1 -0.000061310 0.000008662 0.000066215 40 6 0.000002892 -0.000104511 0.000385529 41 6 0.000027283 0.000073908 0.000056798 42 1 0.000060461 0.000042460 0.000106409 43 1 -0.000128723 0.000011440 -0.000303603 44 1 0.000156197 -0.000214886 -0.000044901 45 1 -0.000100852 0.000013892 -0.000178246 46 1 -0.000014930 0.000032319 0.000119365 47 6 0.000130595 0.000031531 0.000182969 48 6 0.000010295 0.000019908 0.000081666 49 1 -0.000087675 0.000187190 -0.000058740 50 1 0.000003586 -0.000197498 -0.000129670 51 1 -0.000187987 0.000008021 -0.000211718 52 1 0.000074546 -0.000158719 -0.000003410 53 1 0.000015094 0.000134065 0.000070351 54 6 0.000090984 0.000233806 -0.000217305 55 6 0.000147097 0.000063936 -0.000127688 56 16 -0.000006186 -0.000133411 0.000151630 57 6 0.000038357 -0.000099925 -0.000260425 58 6 -0.000052784 0.000045912 -0.000459200 59 1 -0.000042840 0.000017532 0.000273095 60 1 -0.000094207 -0.000028639 0.000310131 61 6 0.000075963 -0.000037546 0.000319353 62 6 -0.000000067 -0.000040515 0.000098321 63 1 -0.000103463 0.000089155 -0.000172921 64 1 0.000022335 -0.000042000 0.000022612 65 1 -0.000002540 -0.000155797 0.000037612 66 1 0.000055908 -0.000005621 0.000067284 67 1 -0.000097670 0.000189904 -0.000113874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518050 RMS 0.000165419 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 2.70D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 2 EMax= 6.03D-02 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 1.94D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 3.57D+00 Final packed hyperpolarizability: K= 1 block: 1 1 0.471292D+03 K= 2 block: 1 2 1 0.141991D+02 2 0.117234D+02 0.357058D+02 K= 3 block: 1 2 3 1 -0.945413D+02 2 -0.584965D+01 -0.223749D+02 3 0.862001D+02 -0.359046D+02 0.544233D+01 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 2 KMax= 10 EMax= 8.56D-02 Full mass-weighted force constant matrix: Low frequencies --- -2.2150 -0.0016 0.0009 0.0024 1.1438 3.9655 Low frequencies --- 8.1029 10.6314 16.6403 Diagonal vibrational polarizability: 15.2579557 32.4055846 45.7181820 Diagonal vibrational hyperpolarizability: -2738.1000395 -150.5380737 -951.9376370 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 A A A Frequencies -- 8.0536 10.5617 16.5678 Red. masses -- 4.5498 5.1044 5.2853 Frc consts -- 0.0002 0.0003 0.0009 IR Inten -- 0.0224 0.0119 0.0901 Raman Activ -- 5.8169 5.8521 3.1510 Depolar (P) -- 0.4687 0.5421 0.6893 Depolar (U) -- 0.6382 0.7031 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.05 -0.01 0.00 0.03 -0.01 -0.06 0.00 2 6 0.00 0.06 0.07 -0.02 -0.01 0.00 -0.04 -0.06 -0.01 3 6 0.00 0.04 0.05 -0.02 -0.01 -0.03 -0.04 -0.03 -0.02 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.01 5 16 0.01 -0.01 0.00 0.01 0.02 0.02 0.01 -0.02 0.01 6 1 0.00 0.05 0.07 -0.03 -0.03 -0.05 -0.05 -0.02 -0.02 7 6 -0.01 0.10 0.12 -0.04 -0.03 0.00 -0.06 -0.09 -0.02 8 6 0.01 0.08 0.18 -0.03 -0.02 -0.02 -0.07 -0.08 -0.05 9 1 -0.01 0.14 0.12 -0.05 -0.05 -0.01 -0.06 -0.10 -0.03 10 1 -0.01 0.12 0.10 -0.04 -0.04 0.02 -0.05 -0.11 -0.01 11 1 0.00 0.12 0.22 -0.05 -0.04 -0.02 -0.09 -0.10 -0.06 12 1 0.01 0.07 0.20 -0.03 -0.02 -0.04 -0.08 -0.06 -0.07 13 1 0.02 0.04 0.19 -0.02 -0.01 -0.01 -0.07 -0.07 -0.05 14 6 0.00 0.03 0.05 0.00 0.00 0.06 -0.01 -0.07 0.02 15 6 0.00 0.03 0.06 0.01 0.00 0.10 -0.01 -0.07 0.03 16 16 -0.01 0.03 0.03 -0.01 0.00 0.04 0.00 -0.07 0.03 17 6 0.00 0.03 0.06 0.01 0.00 0.11 0.00 -0.07 0.05 18 1 0.01 0.03 0.07 0.01 0.00 0.12 -0.01 -0.07 0.03 19 6 0.00 0.03 0.04 0.00 0.00 0.08 0.00 -0.07 0.05 20 6 -0.01 0.03 0.02 0.00 -0.01 0.06 0.00 -0.06 0.05 21 6 -0.02 0.05 -0.01 -0.02 -0.04 0.08 0.01 -0.04 0.03 22 16 0.01 -0.01 0.03 0.02 0.02 0.01 -0.01 -0.05 0.05 23 6 -0.02 0.04 -0.03 -0.02 -0.05 0.06 0.01 -0.01 0.02 24 1 -0.03 0.07 -0.02 -0.04 -0.06 0.12 0.02 -0.03 0.03 25 6 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.03 26 6 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.02 0.00 27 6 0.01 -0.07 -0.03 0.03 0.07 -0.03 0.04 -0.04 -0.01 28 16 -0.02 0.04 -0.02 -0.01 -0.09 -0.07 -0.04 0.16 -0.01 29 6 0.01 -0.08 -0.03 0.04 0.07 -0.08 0.03 0.02 -0.04 30 1 0.02 -0.11 -0.03 0.05 0.13 -0.01 0.08 -0.12 -0.01 31 6 0.00 -0.02 -0.03 0.01 -0.02 -0.11 -0.01 0.13 -0.04 32 1 0.00 -0.02 -0.03 0.01 -0.05 -0.14 -0.03 0.20 -0.05 33 6 0.01 0.03 0.07 0.01 0.00 0.15 -0.01 -0.06 0.05 34 6 0.00 0.05 0.09 -0.01 0.06 0.19 0.04 -0.09 0.02 35 1 0.01 0.02 0.06 0.01 0.00 0.12 -0.01 -0.05 0.09 36 1 0.02 0.02 0.09 0.04 -0.03 0.19 -0.05 -0.05 0.03 37 1 0.01 0.05 0.10 0.00 0.07 0.22 0.04 -0.09 0.02 38 1 -0.01 0.07 0.07 -0.03 0.10 0.15 0.08 -0.10 0.05 39 1 0.00 0.06 0.10 -0.01 0.08 0.21 0.04 -0.10 -0.02 40 6 -0.03 0.06 -0.07 -0.05 -0.08 0.08 0.03 0.03 0.00 41 6 -0.01 0.05 -0.09 -0.08 -0.07 0.11 0.10 0.01 -0.01 42 1 -0.03 0.07 -0.09 -0.05 -0.11 0.07 0.03 0.07 -0.02 43 1 -0.06 0.08 -0.06 -0.05 -0.10 0.08 0.01 0.02 0.00 44 1 -0.02 0.07 -0.11 -0.10 -0.09 0.12 0.11 0.04 -0.03 45 1 0.02 0.04 -0.10 -0.09 -0.06 0.11 0.12 0.02 -0.02 46 1 -0.01 0.05 -0.06 -0.09 -0.04 0.11 0.10 -0.03 0.01 47 6 0.03 -0.14 -0.04 0.06 0.14 -0.10 0.07 -0.03 -0.06 48 6 0.03 -0.14 -0.05 0.06 0.11 -0.14 0.05 0.08 -0.08 49 1 0.03 -0.16 -0.09 0.06 0.18 -0.03 0.15 -0.08 -0.14 50 1 0.04 -0.17 0.00 0.09 0.19 -0.14 0.04 -0.11 0.01 51 1 0.04 -0.19 -0.06 0.08 0.17 -0.15 0.08 0.04 -0.10 52 1 0.02 -0.11 -0.09 0.04 0.06 -0.10 0.08 0.16 -0.15 53 1 0.03 -0.12 -0.01 0.07 0.08 -0.21 -0.03 0.13 -0.01 54 6 0.01 -0.03 -0.03 0.00 0.01 -0.05 -0.01 0.03 0.00 55 6 -0.01 -0.05 -0.09 0.00 0.01 -0.04 0.02 0.05 -0.05 56 16 0.04 -0.06 0.01 0.02 0.01 -0.10 -0.06 0.04 0.07 57 6 0.01 -0.08 -0.10 0.01 0.01 -0.08 0.01 0.08 -0.02 58 6 0.03 -0.09 -0.05 0.02 0.01 -0.12 -0.04 0.08 0.04 59 1 0.00 -0.10 -0.15 0.01 0.01 -0.09 0.03 0.10 -0.05 60 1 0.04 -0.12 -0.05 0.03 0.02 -0.15 -0.06 0.09 0.07 61 6 -0.03 -0.03 -0.13 -0.01 0.00 0.00 0.06 0.06 -0.12 62 6 -0.07 0.01 -0.16 -0.04 -0.03 -0.01 0.06 0.16 -0.16 63 1 -0.03 -0.06 -0.17 0.01 0.02 0.00 0.10 0.03 -0.17 64 1 -0.04 -0.01 -0.12 -0.01 0.00 0.02 0.07 0.02 -0.11 65 1 -0.09 0.03 -0.20 -0.05 -0.04 0.02 0.09 0.16 -0.22 66 1 -0.07 0.00 -0.18 -0.04 -0.04 -0.03 0.06 0.20 -0.17 67 1 -0.07 0.05 -0.13 -0.06 -0.05 -0.01 0.03 0.19 -0.12 4 5 6 A A A Frequencies -- 17.4283 22.5153 23.7949 Red. masses -- 4.2371 3.9761 3.2018 Frc consts -- 0.0008 0.0012 0.0011 IR Inten -- 0.0791 0.1547 0.1521 Raman Activ -- 5.2451 5.3412 11.6999 Depolar (P) -- 0.3600 0.7378 0.4301 Depolar (U) -- 0.5294 0.8491 0.6015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.01 -0.03 0.00 0.01 0.01 2 6 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.01 -0.02 -0.03 3 6 -0.02 0.02 0.01 0.01 -0.01 -0.03 0.01 -0.03 -0.03 4 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 16 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.04 0.05 6 1 -0.02 0.02 0.01 0.02 -0.02 -0.03 0.02 -0.06 -0.05 7 6 -0.03 0.03 0.05 0.02 -0.02 -0.06 0.02 -0.06 -0.08 8 6 -0.02 0.03 0.07 0.04 -0.01 -0.09 0.03 -0.03 -0.15 9 1 -0.04 0.05 0.04 0.03 -0.05 -0.06 0.02 -0.12 -0.08 10 1 -0.03 0.04 0.05 0.02 -0.01 -0.05 0.01 -0.06 -0.05 11 1 -0.03 0.04 0.08 0.05 -0.02 -0.11 0.04 -0.07 -0.19 12 1 -0.02 0.02 0.06 0.04 -0.01 -0.10 0.04 -0.04 -0.18 13 1 -0.01 0.01 0.07 0.03 0.02 -0.10 0.03 0.02 -0.15 14 6 -0.01 0.01 0.02 0.00 0.02 -0.03 0.00 0.03 0.02 15 6 -0.01 0.01 -0.01 -0.01 0.02 -0.05 -0.01 0.03 0.03 16 16 -0.01 0.00 0.07 0.01 0.02 -0.01 0.00 0.04 0.01 17 6 -0.01 0.00 -0.01 -0.01 0.03 -0.04 -0.01 0.04 0.04 18 1 -0.01 0.01 -0.05 -0.02 0.02 -0.06 -0.01 0.03 0.03 19 6 -0.01 0.00 0.03 0.00 0.03 -0.02 0.00 0.04 0.03 20 6 -0.01 -0.01 0.04 0.00 0.03 -0.01 0.00 0.04 0.02 21 6 -0.01 -0.01 0.04 0.00 -0.02 0.04 -0.01 0.04 0.02 22 16 -0.01 0.00 0.03 0.00 0.07 -0.03 0.01 0.04 0.01 23 6 -0.01 0.00 0.03 0.00 -0.03 0.07 -0.02 0.03 0.02 24 1 -0.01 -0.02 0.04 0.01 -0.05 0.07 -0.02 0.04 0.03 25 6 -0.01 0.01 0.02 0.00 0.02 0.03 0.00 0.03 0.01 26 6 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.01 0.00 27 6 0.03 -0.04 -0.01 0.03 -0.05 0.00 0.00 0.03 0.00 28 16 -0.04 0.10 0.00 -0.03 0.09 0.01 0.01 -0.04 -0.01 29 6 0.03 -0.02 -0.03 0.03 -0.05 -0.02 0.01 0.00 0.00 30 1 0.05 -0.10 -0.01 0.05 -0.10 0.00 0.00 0.06 0.01 31 6 -0.01 0.05 -0.03 0.00 0.02 -0.01 0.01 -0.05 -0.01 32 1 -0.02 0.09 -0.04 0.00 0.04 -0.03 0.02 -0.08 -0.02 33 6 -0.01 -0.01 -0.07 -0.02 0.03 -0.04 -0.02 0.04 0.03 34 6 0.12 -0.15 -0.18 -0.15 0.11 0.04 0.19 -0.10 -0.10 35 1 -0.01 0.02 0.06 -0.01 0.01 -0.17 -0.02 0.09 0.23 36 1 -0.12 0.06 -0.16 0.08 -0.01 0.02 -0.19 0.10 -0.08 37 1 0.10 -0.15 -0.22 -0.14 0.11 0.04 0.16 -0.08 -0.11 38 1 0.23 -0.23 -0.08 -0.26 0.15 -0.03 0.37 -0.16 0.01 39 1 0.12 -0.19 -0.31 -0.15 0.14 0.16 0.19 -0.15 -0.30 40 6 0.00 0.00 0.04 0.01 -0.08 0.13 -0.03 0.01 0.02 41 6 0.02 0.00 0.05 0.02 -0.05 0.22 -0.06 0.02 0.02 42 1 0.00 0.01 0.03 0.01 -0.07 0.12 -0.03 -0.01 0.02 43 1 -0.01 -0.01 0.04 0.01 -0.15 0.12 -0.03 0.02 0.02 44 1 0.02 0.00 0.05 0.03 -0.09 0.27 -0.07 0.01 0.02 45 1 0.03 0.01 0.05 0.01 0.02 0.24 -0.07 0.01 0.02 46 1 0.02 -0.01 0.06 0.02 -0.06 0.24 -0.07 0.04 0.01 47 6 0.06 -0.08 -0.05 0.06 -0.13 -0.04 0.01 0.01 -0.01 48 6 0.05 -0.05 -0.07 0.07 -0.17 -0.06 0.02 -0.08 -0.02 49 1 0.09 -0.11 -0.10 0.04 -0.14 -0.07 -0.04 0.03 0.03 50 1 0.07 -0.12 0.00 0.10 -0.14 0.00 0.05 0.06 -0.03 51 1 0.07 -0.09 -0.09 0.09 -0.23 -0.08 0.02 -0.07 -0.02 52 1 0.05 -0.01 -0.12 0.03 -0.16 -0.11 -0.02 -0.13 0.01 53 1 0.02 -0.02 -0.03 0.09 -0.16 -0.02 0.07 -0.11 -0.05 54 6 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.02 55 6 -0.01 0.00 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.00 56 16 0.02 0.02 -0.13 0.00 -0.02 0.03 0.01 -0.03 0.05 57 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 -0.01 -0.04 0.02 58 6 0.02 0.02 -0.11 -0.01 -0.03 0.04 0.00 -0.05 0.04 59 1 -0.01 0.01 -0.01 -0.02 -0.03 0.03 -0.02 -0.06 0.01 60 1 0.03 0.03 -0.16 -0.01 -0.03 0.06 0.00 -0.06 0.06 61 6 -0.03 -0.02 0.12 -0.01 -0.01 -0.01 -0.03 -0.01 -0.03 62 6 -0.03 -0.12 0.15 -0.01 0.00 -0.01 -0.11 0.05 -0.09 63 1 -0.04 0.04 0.16 -0.02 -0.02 -0.01 0.02 -0.04 -0.09 64 1 -0.03 -0.01 0.12 -0.01 -0.01 -0.01 -0.03 -0.01 0.03 65 1 -0.04 -0.13 0.22 -0.01 0.00 -0.02 -0.12 0.06 -0.12 66 1 -0.03 -0.13 0.15 -0.01 0.00 0.00 -0.11 0.06 -0.16 67 1 -0.02 -0.17 0.11 0.00 0.01 -0.01 -0.17 0.09 -0.04 7 8 9 A A A Frequencies -- 29.4245 34.3099 34.8013 Red. masses -- 2.7757 3.1971 2.7543 Frc consts -- 0.0014 0.0022 0.0020 IR Inten -- 0.0554 0.0849 0.2120 Raman Activ -- 1.4225 2.2855 1.2491 Depolar (P) -- 0.6808 0.4297 0.7090 Depolar (U) -- 0.8101 0.6011 0.8297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.03 0.04 -0.01 0.00 -0.02 2 6 -0.01 0.01 -0.02 -0.02 -0.04 0.02 -0.01 0.01 -0.01 3 6 -0.01 0.00 -0.03 -0.02 -0.03 0.01 -0.01 0.01 0.00 4 6 -0.01 -0.01 -0.04 0.00 -0.02 0.01 -0.01 0.00 0.00 5 16 -0.01 -0.02 -0.05 0.01 -0.02 0.03 -0.01 0.00 -0.02 6 1 -0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.02 0.01 7 6 -0.01 0.02 0.00 -0.03 -0.05 0.02 0.00 0.03 0.00 8 6 0.00 0.02 0.02 -0.04 -0.05 0.01 -0.01 0.02 0.03 9 1 -0.02 0.04 -0.01 -0.04 -0.06 0.02 0.01 0.05 0.01 10 1 -0.02 0.03 -0.01 -0.03 -0.06 0.04 0.00 0.03 -0.02 11 1 -0.01 0.03 0.03 -0.05 -0.06 0.01 -0.01 0.03 0.04 12 1 0.00 0.01 0.02 -0.04 -0.04 0.00 -0.01 0.02 0.05 13 1 0.00 0.01 0.02 -0.03 -0.04 0.02 -0.02 0.00 0.03 14 6 -0.01 0.01 -0.02 0.00 -0.03 0.05 -0.01 0.00 -0.02 15 6 -0.01 0.01 0.01 -0.02 -0.03 0.01 0.00 0.00 0.03 16 16 -0.01 0.01 -0.02 0.02 -0.02 0.08 -0.02 0.00 -0.07 17 6 -0.01 0.02 0.03 -0.03 -0.01 -0.01 0.01 0.00 0.03 18 1 -0.02 0.01 0.02 -0.04 -0.03 -0.02 0.01 0.00 0.06 19 6 -0.01 0.02 0.01 -0.01 0.00 0.03 -0.01 -0.01 -0.02 20 6 -0.01 0.02 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.02 21 6 -0.01 0.02 0.02 0.00 0.03 0.00 -0.01 0.00 -0.03 22 16 0.00 0.02 0.01 0.00 0.03 0.00 -0.01 -0.01 -0.02 23 6 -0.01 0.01 0.02 0.00 0.06 -0.02 -0.01 0.01 -0.04 24 1 -0.01 0.02 0.02 0.00 0.03 0.00 0.00 0.01 -0.04 25 6 -0.01 0.02 0.01 0.00 0.05 -0.02 -0.01 0.00 -0.03 26 6 -0.01 0.01 0.01 0.00 0.05 -0.02 -0.01 -0.01 -0.03 27 6 0.00 0.02 0.00 -0.02 0.09 -0.01 -0.02 0.00 -0.02 28 16 -0.01 -0.01 0.00 0.03 -0.05 -0.02 0.01 -0.02 -0.02 29 6 0.00 0.01 0.00 -0.01 0.04 0.00 -0.02 -0.01 -0.01 30 1 0.00 0.03 0.01 -0.03 0.15 0.00 -0.03 0.01 -0.02 31 6 0.00 -0.01 -0.01 0.02 -0.04 -0.01 0.00 -0.02 -0.01 32 1 0.00 -0.02 -0.01 0.03 -0.09 -0.01 0.00 -0.02 0.00 33 6 -0.01 0.02 0.06 -0.05 -0.01 -0.06 0.01 0.00 0.08 34 6 0.09 -0.01 0.01 -0.13 -0.03 -0.05 0.11 0.00 0.06 35 1 -0.01 0.04 0.16 -0.05 0.00 -0.12 0.01 0.01 0.17 36 1 -0.10 0.03 0.02 -0.01 0.00 -0.06 -0.05 0.00 0.07 37 1 0.08 0.00 0.04 -0.14 -0.03 -0.09 0.11 0.01 0.10 38 1 0.18 -0.02 0.05 -0.17 -0.05 -0.06 0.18 0.01 0.08 39 1 0.10 -0.04 -0.09 -0.13 -0.04 0.01 0.11 -0.01 -0.03 40 6 -0.02 0.00 0.02 0.00 0.07 -0.04 -0.01 0.01 -0.04 41 6 -0.04 0.01 0.02 0.11 0.07 0.02 0.26 0.02 0.17 42 1 -0.02 -0.01 0.03 -0.01 0.13 -0.13 -0.03 0.15 -0.23 43 1 -0.01 0.01 0.02 -0.08 0.03 -0.02 -0.19 -0.15 0.00 44 1 -0.05 0.00 0.02 0.10 0.08 0.00 0.23 0.01 0.16 45 1 -0.05 0.00 0.02 0.20 0.12 -0.01 0.45 0.19 0.13 46 1 -0.05 0.02 0.01 0.12 0.01 0.10 0.28 -0.11 0.38 47 6 0.01 0.01 -0.01 -0.02 0.08 0.01 -0.03 0.00 0.00 48 6 0.01 -0.05 -0.02 0.03 -0.20 -0.01 -0.03 0.00 0.01 49 1 -0.03 0.03 0.02 -0.20 0.17 0.14 -0.03 0.00 0.00 50 1 0.03 0.04 -0.02 0.10 0.25 -0.10 -0.04 0.00 -0.01 51 1 0.02 -0.04 -0.02 0.02 -0.18 0.00 -0.04 0.01 0.02 52 1 -0.01 -0.08 -0.01 -0.10 -0.36 0.08 -0.02 0.00 0.02 53 1 0.05 -0.06 -0.04 0.21 -0.29 -0.12 -0.03 0.00 0.01 54 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 55 6 -0.01 -0.01 -0.05 0.02 0.02 -0.02 -0.02 0.00 0.02 56 16 -0.03 -0.02 0.04 -0.02 0.02 -0.02 -0.01 0.00 0.00 57 6 -0.02 -0.01 0.00 0.02 0.04 -0.04 -0.02 0.00 0.03 58 6 -0.03 -0.02 0.05 0.00 0.04 -0.04 -0.01 0.00 0.01 59 1 -0.01 -0.01 0.00 0.04 0.05 -0.06 -0.02 -0.01 0.04 60 1 -0.04 -0.02 0.09 0.00 0.06 -0.06 -0.01 0.00 0.02 61 6 0.01 0.00 -0.09 0.04 0.01 -0.02 -0.02 0.00 0.03 62 6 0.28 -0.09 0.06 0.05 0.01 -0.01 -0.05 0.00 0.02 63 1 -0.21 0.01 0.02 0.05 0.02 -0.01 0.00 0.00 0.02 64 1 0.00 0.05 -0.32 0.04 0.00 -0.02 -0.02 -0.01 0.06 65 1 0.27 -0.08 0.03 0.06 0.01 -0.01 -0.05 0.00 0.02 66 1 0.29 -0.15 0.30 0.05 0.02 -0.01 -0.05 0.01 -0.01 67 1 0.51 -0.10 -0.05 0.05 0.00 -0.02 -0.07 0.00 0.03 10 11 12 A A A Frequencies -- 40.5472 49.7105 53.5129 Red. masses -- 3.2528 4.3503 4.9551 Frc consts -- 0.0032 0.0063 0.0084 IR Inten -- 0.3567 0.1421 0.0790 Raman Activ -- 2.0554 2.5896 1.0417 Depolar (P) -- 0.5634 0.5780 0.7473 Depolar (U) -- 0.7208 0.7326 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.02 -0.06 0.03 0.01 0.03 0.07 2 6 0.00 0.00 -0.02 0.02 -0.06 0.03 0.01 0.01 0.05 3 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.01 0.03 0.05 4 6 0.00 -0.03 -0.02 0.02 -0.06 0.02 0.01 0.06 0.07 5 16 -0.01 -0.07 -0.08 0.03 -0.08 0.02 0.02 0.08 0.11 6 1 0.00 0.03 0.04 0.01 -0.06 0.03 0.00 0.01 0.03 7 6 0.01 0.05 0.03 0.02 -0.05 0.05 0.01 -0.03 0.01 8 6 -0.01 0.02 0.11 0.01 -0.06 0.08 -0.09 -0.03 -0.01 9 1 0.02 0.11 0.04 0.02 -0.02 0.05 0.04 -0.01 0.03 10 1 0.01 0.05 -0.01 0.02 -0.04 0.03 0.04 -0.08 -0.03 11 1 0.00 0.06 0.15 0.01 -0.04 0.09 -0.09 -0.07 -0.04 12 1 -0.01 0.01 0.15 0.01 -0.06 0.10 -0.12 0.01 0.02 13 1 -0.01 -0.04 0.11 0.01 -0.08 0.08 -0.13 -0.05 -0.04 14 6 0.00 -0.04 -0.06 0.01 -0.04 0.04 0.02 0.00 0.05 15 6 0.00 -0.03 -0.02 -0.02 -0.02 0.07 0.04 0.00 0.07 16 16 0.00 -0.03 -0.08 0.03 0.00 -0.02 -0.02 -0.02 -0.06 17 6 0.00 -0.02 0.01 -0.04 0.02 0.04 0.03 -0.03 0.01 18 1 0.00 -0.04 0.00 -0.04 -0.04 0.11 0.07 0.01 0.13 19 6 0.00 -0.02 -0.02 -0.01 0.04 -0.01 0.00 -0.04 -0.06 20 6 0.01 -0.01 -0.01 -0.01 0.07 -0.05 -0.01 -0.05 -0.08 21 6 0.03 -0.02 0.01 -0.03 0.03 -0.02 0.00 -0.08 -0.04 22 16 0.00 0.02 0.00 0.01 0.11 -0.11 -0.02 -0.01 -0.10 23 6 0.03 -0.01 0.03 -0.03 0.02 -0.03 0.00 -0.07 -0.03 24 1 0.04 -0.03 0.02 -0.04 0.00 0.02 0.01 -0.12 -0.02 25 6 0.01 0.02 0.02 -0.01 0.06 -0.07 -0.01 -0.03 -0.06 26 6 0.01 0.04 0.02 -0.01 0.03 -0.05 -0.02 0.01 -0.04 27 6 0.01 0.06 0.02 -0.04 -0.02 -0.04 -0.05 0.01 -0.03 28 16 0.00 0.03 0.01 0.02 0.02 -0.02 -0.01 0.11 0.00 29 6 0.01 0.06 0.01 -0.03 -0.06 0.00 -0.06 0.07 0.01 30 1 0.02 0.06 0.02 -0.07 -0.02 -0.06 -0.06 -0.05 -0.05 31 6 0.01 0.05 0.01 0.00 -0.04 0.01 -0.04 0.13 0.03 32 1 0.01 0.04 0.00 0.01 -0.05 0.04 -0.05 0.19 0.06 33 6 0.00 -0.01 0.07 -0.08 0.05 0.06 0.05 -0.03 0.03 34 6 0.08 0.00 0.05 0.01 -0.03 -0.01 0.07 -0.02 0.03 35 1 0.00 0.00 0.13 -0.08 0.11 0.16 0.05 -0.04 0.04 36 1 -0.06 -0.03 0.06 -0.20 0.06 0.01 0.05 -0.04 0.03 37 1 0.07 0.01 0.10 -0.05 0.00 0.00 0.07 -0.02 0.05 38 1 0.14 0.02 0.06 0.13 -0.04 0.05 0.08 -0.01 0.03 39 1 0.08 -0.01 -0.01 0.00 -0.10 -0.12 0.07 -0.01 0.02 40 6 0.04 -0.01 0.05 -0.04 -0.04 0.03 0.03 -0.09 0.02 41 6 -0.09 -0.02 -0.05 -0.10 -0.01 0.09 -0.03 -0.08 0.00 42 1 0.05 -0.07 0.16 -0.03 -0.07 0.05 0.04 -0.11 0.09 43 1 0.15 0.06 0.02 -0.01 -0.07 0.02 0.10 -0.09 0.00 44 1 -0.06 -0.01 -0.03 -0.11 -0.06 0.13 0.01 -0.10 0.04 45 1 -0.20 -0.09 -0.02 -0.14 0.02 0.10 -0.10 -0.09 0.03 46 1 -0.10 0.04 -0.16 -0.11 0.03 0.07 -0.03 -0.06 -0.07 47 6 0.02 0.08 0.01 -0.07 -0.12 0.01 -0.10 0.09 0.04 48 6 0.06 -0.15 -0.03 -0.09 0.06 0.09 -0.06 -0.13 0.06 49 1 -0.12 0.15 0.11 0.03 -0.19 -0.10 -0.25 0.15 0.13 50 1 0.13 0.22 -0.07 -0.16 -0.25 0.09 -0.02 0.21 -0.04 51 1 0.06 -0.14 -0.03 -0.12 0.02 0.10 -0.08 -0.14 0.07 52 1 -0.06 -0.28 0.03 0.01 0.17 0.03 -0.15 -0.25 0.12 53 1 0.20 -0.21 -0.11 -0.19 0.12 0.19 0.10 -0.19 0.00 54 6 -0.01 -0.01 0.00 0.03 -0.02 0.01 0.02 0.03 0.03 55 6 0.00 0.00 0.05 0.07 0.01 0.00 0.00 0.01 -0.04 56 16 -0.04 0.01 -0.01 -0.02 0.02 -0.03 0.07 0.00 0.02 57 6 -0.01 0.03 0.07 0.07 0.07 -0.03 0.03 -0.03 -0.10 58 6 -0.03 0.04 0.04 0.02 0.08 -0.05 0.07 -0.04 -0.07 59 1 0.00 0.04 0.10 0.10 0.10 -0.04 0.02 -0.05 -0.16 60 1 -0.04 0.06 0.04 0.01 0.12 -0.08 0.09 -0.06 -0.11 61 6 0.04 -0.01 0.07 0.13 -0.01 0.02 -0.05 0.03 -0.05 62 6 -0.10 0.05 -0.01 0.04 0.04 -0.03 0.03 -0.04 0.01 63 1 0.17 -0.01 0.02 0.23 0.00 -0.02 -0.16 0.02 -0.01 64 1 0.04 -0.07 0.20 0.13 -0.07 0.11 -0.05 0.09 -0.13 65 1 -0.06 0.04 0.01 0.09 0.03 -0.02 -0.02 -0.02 0.00 66 1 -0.10 0.12 -0.14 0.04 0.11 -0.12 0.04 -0.11 0.10 67 1 -0.24 0.04 0.05 -0.06 0.03 0.01 0.14 -0.03 -0.03 13 14 15 A A A Frequencies -- 62.0168 80.6587 84.8766 Red. masses -- 2.9663 6.2751 4.5837 Frc consts -- 0.0067 0.0241 0.0195 IR Inten -- 0.1754 0.1715 0.1705 Raman Activ -- 2.1371 6.3530 8.1689 Depolar (P) -- 0.3529 0.6230 0.4813 Depolar (U) -- 0.5217 0.7677 0.6499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.02 -0.01 -0.04 -0.03 -0.01 2 6 0.00 0.00 0.03 -0.05 0.03 -0.03 -0.05 0.02 0.05 3 6 0.00 -0.01 0.03 -0.04 0.02 -0.10 -0.06 0.08 0.10 4 6 0.00 -0.02 0.02 -0.01 0.02 -0.12 -0.06 0.06 0.08 5 16 -0.01 -0.03 0.00 0.02 0.02 -0.08 -0.04 -0.01 0.01 6 1 0.01 -0.01 0.04 -0.06 0.03 -0.11 -0.06 0.11 0.14 7 6 0.03 0.03 0.03 -0.09 0.03 0.01 -0.04 0.01 0.02 8 6 0.33 0.11 -0.09 0.03 0.06 -0.03 0.07 0.06 -0.07 9 1 -0.07 -0.14 -0.03 -0.19 -0.03 -0.04 -0.08 -0.08 0.00 10 1 -0.06 0.17 0.18 -0.13 0.07 0.12 -0.07 0.06 0.09 11 1 0.35 0.14 -0.08 -0.01 0.06 0.00 0.08 0.04 -0.09 12 1 0.42 -0.03 -0.23 0.07 0.02 -0.15 0.10 0.01 -0.14 13 1 0.43 0.29 -0.03 0.13 0.13 0.03 0.10 0.16 -0.05 14 6 -0.01 0.00 0.02 0.01 0.00 0.05 -0.02 -0.07 -0.04 15 6 -0.01 0.00 0.02 0.03 -0.01 0.02 -0.02 -0.07 -0.01 16 16 -0.02 -0.01 0.01 0.02 -0.02 0.17 -0.02 -0.07 -0.05 17 6 -0.01 -0.01 0.01 0.04 -0.03 0.06 -0.01 -0.07 0.01 18 1 0.00 0.00 0.02 0.04 0.01 -0.04 -0.01 -0.07 0.01 19 6 -0.02 -0.01 0.00 0.03 -0.04 0.12 0.00 -0.06 -0.01 20 6 -0.02 -0.02 0.00 0.03 -0.05 0.07 0.01 -0.03 0.00 21 6 -0.02 -0.02 0.00 -0.01 -0.09 0.09 0.05 -0.04 0.04 22 16 -0.02 -0.04 0.01 0.08 0.05 -0.08 0.00 0.08 -0.05 23 6 -0.02 -0.02 -0.01 0.00 -0.04 -0.02 0.06 0.03 0.03 24 1 -0.03 -0.01 -0.01 -0.05 -0.15 0.17 0.07 -0.09 0.06 25 6 -0.02 -0.03 0.00 0.04 0.03 -0.11 0.04 0.10 -0.01 26 6 -0.03 -0.02 0.00 0.05 0.03 -0.12 0.04 0.10 0.00 27 6 -0.03 -0.01 0.00 -0.01 0.00 -0.10 0.03 0.09 0.00 28 16 -0.04 0.02 0.00 0.10 0.07 -0.06 0.08 -0.03 -0.01 29 6 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 -0.02 0.00 30 1 -0.02 -0.03 0.00 -0.05 -0.02 -0.13 0.01 0.15 0.00 31 6 -0.04 0.04 0.00 0.04 0.04 0.01 0.08 -0.10 -0.01 32 1 -0.04 0.06 0.00 0.06 0.06 0.06 0.10 -0.18 -0.01 33 6 0.00 -0.01 0.01 0.06 -0.04 0.02 -0.03 -0.05 0.04 34 6 0.01 -0.01 0.01 0.00 -0.03 0.04 -0.02 -0.05 0.03 35 1 0.00 -0.02 0.01 0.05 -0.06 -0.03 -0.03 -0.03 0.06 36 1 0.01 -0.01 0.01 0.11 -0.04 0.04 -0.07 -0.07 0.04 37 1 0.01 -0.01 0.01 0.02 -0.05 0.02 -0.05 -0.04 0.05 38 1 0.00 -0.01 0.01 -0.06 -0.04 0.03 0.02 -0.04 0.04 39 1 0.01 0.00 0.01 0.00 0.00 0.10 -0.02 -0.09 0.01 40 6 -0.02 -0.02 -0.01 -0.02 -0.04 -0.03 0.10 0.04 0.05 41 6 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.03 0.03 -0.04 42 1 -0.03 0.00 -0.03 -0.02 -0.04 -0.05 0.10 0.01 0.14 43 1 -0.04 -0.03 -0.01 -0.04 -0.04 -0.03 0.19 0.09 0.02 44 1 0.01 -0.01 0.00 -0.02 -0.04 -0.05 0.08 0.05 -0.02 45 1 0.03 -0.01 0.00 0.01 -0.05 -0.05 -0.07 -0.02 -0.01 46 1 0.01 -0.03 0.02 -0.01 -0.05 -0.02 0.02 0.05 -0.15 47 6 -0.04 0.04 0.00 -0.10 -0.02 0.03 0.06 -0.09 0.00 48 6 -0.02 -0.03 -0.01 -0.08 -0.04 0.15 0.04 0.03 0.02 49 1 -0.08 0.07 0.04 -0.15 -0.03 0.00 0.13 -0.15 -0.10 50 1 -0.01 0.09 -0.03 -0.14 -0.03 0.01 0.01 -0.19 0.07 51 1 -0.02 -0.02 -0.01 -0.15 -0.07 0.18 0.04 -0.02 0.02 52 1 -0.06 -0.07 0.02 -0.05 -0.03 0.16 0.10 0.11 -0.04 53 1 0.02 -0.05 -0.04 -0.04 -0.03 0.18 -0.03 0.07 0.10 54 6 0.00 -0.01 0.01 -0.02 0.01 -0.09 -0.05 0.05 0.05 55 6 0.03 0.01 -0.01 -0.06 -0.01 0.02 -0.07 0.03 -0.03 56 16 -0.02 0.01 -0.01 -0.02 0.00 -0.04 -0.01 0.02 0.05 57 6 0.03 0.04 -0.04 -0.09 -0.04 0.16 -0.04 0.00 -0.11 58 6 0.00 0.04 -0.04 -0.07 -0.04 0.15 -0.01 0.00 -0.08 59 1 0.04 0.05 -0.05 -0.13 -0.07 0.26 -0.04 -0.01 -0.19 60 1 0.00 0.06 -0.06 -0.09 -0.07 0.23 0.02 -0.03 -0.12 61 6 0.05 0.00 0.00 -0.07 0.00 -0.01 -0.12 0.04 -0.02 62 6 0.03 0.01 -0.01 -0.04 0.01 0.00 -0.06 -0.05 0.04 63 1 0.08 0.01 -0.01 -0.09 -0.02 -0.01 -0.22 0.05 0.03 64 1 0.05 -0.02 0.02 -0.07 0.00 -0.04 -0.12 0.11 -0.10 65 1 0.05 0.01 -0.01 -0.04 0.02 -0.03 -0.12 -0.03 0.06 66 1 0.03 0.04 -0.03 -0.04 0.01 0.02 -0.05 -0.13 0.12 67 1 0.00 0.00 0.00 -0.02 0.03 0.00 0.05 -0.05 -0.01 16 17 18 A A A Frequencies -- 105.8425 114.3106 124.0250 Red. masses -- 4.6510 4.6201 4.6326 Frc consts -- 0.0307 0.0356 0.0420 IR Inten -- 0.0588 0.1219 0.3550 Raman Activ -- 3.9931 26.8190 11.1632 Depolar (P) -- 0.7329 0.3112 0.3628 Depolar (U) -- 0.8459 0.4747 0.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.03 0.06 0.03 -0.01 0.02 -0.03 2 6 -0.03 -0.02 -0.01 0.02 -0.03 -0.05 0.00 -0.04 -0.09 3 6 -0.02 -0.04 -0.10 0.03 -0.12 -0.08 0.00 -0.07 -0.11 4 6 0.02 0.01 -0.08 -0.02 -0.09 -0.01 -0.02 -0.02 -0.04 5 16 0.04 0.08 0.06 -0.07 0.07 0.10 -0.03 0.07 0.04 6 1 -0.04 -0.08 -0.17 0.06 -0.21 -0.14 0.02 -0.12 -0.15 7 6 -0.05 0.01 0.04 0.05 0.02 -0.02 0.01 0.02 -0.03 8 6 0.07 0.02 0.07 0.03 -0.03 0.10 0.06 -0.02 0.11 9 1 -0.13 -0.01 0.00 0.08 0.10 0.00 0.00 0.09 -0.03 10 1 -0.09 0.06 0.12 0.05 0.03 -0.08 -0.01 0.06 -0.05 11 1 0.03 0.05 0.14 0.05 0.04 0.14 0.06 0.07 0.19 12 1 0.12 -0.04 -0.02 0.03 -0.05 0.18 0.08 -0.07 0.13 13 1 0.17 0.03 0.13 0.00 -0.12 0.09 0.09 -0.10 0.13 14 6 0.01 0.00 0.09 -0.03 0.08 0.01 0.00 0.02 0.00 15 6 0.04 0.00 0.18 0.01 0.06 -0.05 0.03 0.01 0.08 16 16 -0.04 -0.01 -0.10 -0.06 0.03 0.04 0.00 0.01 -0.07 17 6 0.02 -0.02 0.07 0.02 0.01 -0.06 0.03 0.01 0.08 18 1 0.07 0.01 0.28 0.04 0.09 -0.09 0.04 0.02 0.13 19 6 -0.01 -0.02 -0.06 -0.02 -0.02 -0.02 0.03 0.01 0.03 20 6 -0.01 -0.01 -0.07 -0.02 -0.06 0.02 0.03 0.02 0.01 21 6 0.03 0.00 -0.05 0.00 -0.11 0.08 0.02 0.06 -0.04 22 16 -0.06 0.01 -0.02 -0.03 0.05 -0.05 0.06 -0.05 0.04 23 6 0.03 0.01 0.00 0.01 -0.05 0.07 0.02 0.03 -0.05 24 1 0.06 -0.01 -0.07 0.01 -0.17 0.12 0.01 0.10 -0.06 25 6 -0.01 0.02 0.03 -0.01 0.03 0.01 0.05 -0.02 -0.03 26 6 -0.02 0.03 0.05 -0.01 0.06 0.01 0.06 -0.04 -0.03 27 6 -0.01 0.05 0.04 -0.01 0.07 0.01 0.05 -0.06 -0.03 28 16 -0.02 -0.03 0.03 0.01 -0.01 0.00 0.06 0.03 -0.01 29 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.04 0.00 -0.01 30 1 0.00 0.08 0.05 -0.02 0.10 0.01 0.05 -0.09 -0.04 31 6 0.00 -0.05 0.00 0.01 -0.04 0.00 0.05 0.04 0.01 32 1 0.00 -0.09 -0.01 0.02 -0.09 -0.01 0.04 0.09 0.02 33 6 -0.01 -0.02 -0.01 0.09 -0.02 -0.04 0.00 0.01 -0.01 34 6 -0.11 -0.13 -0.04 0.10 0.09 0.01 -0.10 -0.11 -0.04 35 1 -0.01 0.02 -0.05 0.08 -0.09 -0.07 0.01 0.03 -0.07 36 1 0.00 0.03 -0.04 0.16 -0.04 0.01 0.04 0.06 -0.04 37 1 -0.14 -0.12 -0.14 0.19 0.05 0.06 -0.12 -0.11 -0.16 38 1 -0.13 -0.19 0.00 0.02 0.11 -0.03 -0.16 -0.18 0.00 39 1 -0.11 -0.17 0.01 0.12 0.19 0.05 -0.11 -0.13 0.04 40 6 0.08 0.02 0.04 0.07 0.01 0.03 -0.03 -0.03 -0.03 41 6 0.03 0.01 -0.01 0.12 -0.04 -0.12 -0.08 0.01 0.08 42 1 0.08 0.00 0.13 0.06 0.05 0.10 -0.03 -0.06 -0.07 43 1 0.17 0.04 0.02 0.12 0.09 0.03 -0.06 -0.08 -0.02 44 1 0.09 0.02 0.03 0.19 0.06 -0.17 -0.14 -0.06 0.11 45 1 -0.07 0.00 0.03 0.08 -0.12 -0.12 -0.06 0.07 0.08 46 1 0.03 0.02 -0.11 0.13 -0.10 -0.20 -0.10 0.07 0.13 47 6 0.05 -0.03 -0.01 0.01 -0.05 -0.01 0.01 0.04 0.02 48 6 0.03 0.01 -0.06 0.00 0.00 0.00 0.02 0.00 0.05 49 1 0.09 -0.05 -0.04 0.04 -0.08 -0.06 -0.02 0.06 0.06 50 1 0.05 -0.06 0.03 0.00 -0.09 0.04 0.01 0.08 -0.03 51 1 0.07 0.00 -0.08 0.01 -0.04 -0.01 -0.01 0.03 0.07 52 1 0.03 0.04 -0.09 0.02 0.04 -0.04 0.03 -0.03 0.10 53 1 -0.01 0.03 -0.04 -0.02 0.02 0.05 0.06 -0.02 0.02 54 6 0.02 0.01 -0.08 -0.03 -0.07 0.00 -0.03 0.00 -0.02 55 6 -0.02 -0.01 0.03 0.03 -0.03 -0.01 0.01 0.02 -0.09 56 16 0.03 0.00 -0.10 -0.10 -0.03 0.00 -0.11 0.01 0.10 57 6 -0.05 -0.04 0.15 0.02 0.04 -0.04 0.00 0.06 -0.11 58 6 -0.02 -0.04 0.10 -0.05 0.05 -0.03 -0.06 0.06 -0.01 59 1 -0.08 -0.07 0.26 0.06 0.08 -0.06 0.04 0.09 -0.17 60 1 -0.03 -0.05 0.15 -0.07 0.09 -0.05 -0.08 0.07 0.02 61 6 -0.02 0.00 -0.03 0.08 -0.05 0.01 -0.02 0.01 0.00 62 6 0.05 0.08 -0.03 0.03 -0.03 -0.02 -0.09 -0.15 0.02 63 1 -0.05 -0.04 -0.05 0.15 -0.03 -0.01 -0.01 0.06 0.04 64 1 -0.02 0.00 -0.08 0.08 -0.10 0.07 -0.02 0.03 0.05 65 1 0.05 0.10 -0.12 0.08 -0.05 0.01 -0.13 -0.16 0.15 66 1 0.05 0.08 0.02 0.02 0.04 -0.09 -0.09 -0.18 -0.04 67 1 0.08 0.14 -0.01 -0.06 -0.06 -0.01 -0.12 -0.23 -0.03 19 20 21 A A A Frequencies -- 128.9881 134.4582 137.9459 Red. masses -- 3.9068 3.4285 3.9993 Frc consts -- 0.0383 0.0365 0.0448 IR Inten -- 0.1863 0.2589 0.4950 Raman Activ -- 2.7353 17.5318 2.1688 Depolar (P) -- 0.5512 0.3232 0.6074 Depolar (U) -- 0.7107 0.4885 0.7557 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.07 -0.08 0.02 -0.04 0.04 2 6 0.00 0.04 0.02 0.01 -0.09 -0.10 -0.04 -0.04 0.00 3 6 0.00 0.04 0.02 0.00 -0.05 -0.05 -0.03 -0.01 -0.07 4 6 0.01 0.00 -0.02 -0.01 0.04 0.03 0.02 0.02 -0.07 5 16 0.02 -0.04 -0.06 -0.01 0.05 0.05 0.07 0.00 0.00 6 1 0.00 0.06 0.05 0.00 -0.06 -0.08 -0.07 0.00 -0.10 7 6 0.00 0.01 0.00 0.02 -0.02 -0.03 -0.11 -0.05 0.06 8 6 -0.05 0.03 -0.07 0.11 -0.07 0.15 0.03 -0.02 0.03 9 1 0.02 -0.01 0.01 0.00 0.06 -0.04 -0.23 -0.11 -0.01 10 1 0.02 -0.01 -0.02 0.00 0.04 -0.05 -0.16 -0.01 0.21 11 1 -0.04 -0.02 -0.11 0.12 0.06 0.26 -0.09 -0.04 0.11 12 1 -0.07 0.06 -0.06 0.15 -0.15 0.18 0.07 -0.05 -0.16 13 1 -0.08 0.06 -0.08 0.15 -0.17 0.18 0.20 0.03 0.14 14 6 0.01 0.02 0.03 -0.01 -0.06 -0.08 0.03 -0.04 0.06 15 6 0.01 0.03 0.10 -0.05 -0.05 -0.09 -0.01 -0.03 -0.02 16 16 0.01 0.04 -0.04 0.04 -0.02 0.00 0.06 -0.01 0.09 17 6 0.00 0.05 0.09 -0.04 0.00 -0.02 -0.02 0.00 -0.08 18 1 0.01 0.02 0.15 -0.08 -0.07 -0.13 -0.03 -0.04 -0.04 19 6 0.01 0.06 0.02 0.00 0.02 0.02 0.00 0.01 -0.08 20 6 0.00 0.03 0.01 0.01 0.03 0.04 0.00 0.03 -0.11 21 6 -0.03 -0.07 0.09 -0.02 -0.01 0.06 0.02 0.04 -0.10 22 16 0.03 0.08 -0.07 0.03 0.03 -0.01 -0.03 0.01 -0.06 23 6 -0.03 -0.10 0.09 -0.03 -0.04 0.04 0.02 0.00 -0.03 24 1 -0.05 -0.11 0.14 -0.04 -0.02 0.08 0.04 0.04 -0.12 25 6 -0.01 -0.06 0.04 0.00 -0.03 0.01 -0.01 -0.02 0.01 26 6 0.00 -0.07 0.03 0.01 -0.05 0.00 -0.02 -0.03 0.05 27 6 0.01 -0.07 0.03 0.01 -0.06 0.00 -0.02 -0.03 0.05 28 16 -0.03 -0.01 0.03 -0.01 0.00 0.01 -0.04 -0.02 0.04 29 6 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.02 -0.01 0.03 30 1 0.02 -0.10 0.03 0.02 -0.08 0.00 -0.01 -0.03 0.05 31 6 -0.02 0.02 0.02 -0.01 0.02 0.01 -0.03 -0.01 0.03 32 1 -0.03 0.06 0.02 -0.01 0.05 0.01 -0.04 0.00 0.02 33 6 -0.07 0.07 0.03 -0.10 0.03 0.03 -0.03 0.02 0.00 34 6 -0.11 -0.07 -0.03 -0.02 0.03 0.00 0.09 0.12 0.02 35 1 -0.06 0.15 0.06 -0.10 0.10 0.13 -0.03 0.03 0.08 36 1 -0.14 0.11 -0.03 -0.21 0.01 0.01 -0.09 -0.03 0.02 37 1 -0.21 -0.04 -0.11 -0.11 0.08 0.08 0.07 0.15 0.17 38 1 -0.03 -0.12 0.03 0.14 0.08 0.02 0.21 0.22 -0.01 39 1 -0.12 -0.19 -0.06 -0.03 -0.09 -0.11 0.09 0.09 -0.09 40 6 -0.02 -0.02 -0.01 -0.05 -0.01 -0.02 0.05 -0.01 0.01 41 6 0.15 -0.10 -0.17 0.03 -0.03 -0.06 0.03 0.00 0.00 42 1 -0.03 0.06 -0.05 -0.06 0.03 -0.10 0.06 -0.01 0.06 43 1 -0.08 0.06 0.02 -0.13 0.01 0.00 0.11 -0.01 -0.01 44 1 0.15 0.04 -0.31 -0.02 0.01 -0.15 0.08 -0.01 0.05 45 1 0.26 -0.20 -0.22 0.15 -0.07 -0.11 -0.06 0.01 0.03 46 1 0.17 -0.19 -0.10 0.04 -0.06 0.05 0.03 -0.01 -0.09 47 6 0.02 0.04 0.01 0.00 0.03 0.01 0.03 0.02 0.00 48 6 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 -0.08 49 1 0.02 0.06 0.06 -0.02 0.05 0.05 0.05 0.03 0.03 50 1 0.04 0.08 -0.02 0.00 0.06 -0.03 0.06 0.04 0.00 51 1 0.04 0.06 -0.05 0.00 0.04 0.00 0.07 0.04 -0.11 52 1 0.00 -0.03 -0.01 -0.01 -0.03 0.03 -0.01 0.00 -0.08 53 1 0.02 -0.01 -0.09 0.01 -0.02 -0.04 -0.01 0.00 -0.12 54 6 0.01 0.00 -0.01 -0.01 0.05 0.04 0.02 0.04 -0.08 55 6 0.02 0.01 -0.03 -0.04 0.03 0.04 0.01 0.04 -0.09 56 16 -0.01 0.00 0.05 0.06 0.03 -0.02 -0.02 0.02 0.06 57 6 0.02 0.02 -0.03 -0.03 -0.02 0.01 0.00 0.03 -0.02 58 6 0.00 0.01 0.01 0.03 -0.02 -0.03 -0.02 0.02 0.08 59 1 0.03 0.03 -0.05 -0.05 -0.05 0.00 0.00 0.03 -0.02 60 1 -0.01 0.02 0.03 0.05 -0.05 -0.06 -0.04 0.01 0.15 61 6 0.02 -0.01 0.01 -0.10 0.06 -0.02 -0.03 0.03 -0.01 62 6 -0.04 -0.07 0.01 0.01 0.08 0.01 -0.10 -0.13 0.02 63 1 0.06 0.03 0.02 -0.22 0.01 -0.01 -0.05 0.08 0.03 64 1 0.02 -0.02 0.06 -0.10 0.13 -0.14 -0.04 0.07 0.02 65 1 -0.03 -0.08 0.08 -0.08 0.13 -0.09 -0.16 -0.14 0.14 66 1 -0.04 -0.05 -0.05 0.01 -0.04 0.14 -0.10 -0.19 -0.03 67 1 -0.09 -0.12 -0.01 0.17 0.18 0.01 -0.10 -0.20 -0.04 22 23 24 A A A Frequencies -- 141.4937 176.1107 182.0044 Red. masses -- 5.8161 2.3326 1.8679 Frc consts -- 0.0686 0.0426 0.0365 IR Inten -- 0.1666 0.5084 0.7101 Raman Activ -- 10.0413 0.8389 2.9120 Depolar (P) -- 0.5590 0.6722 0.2852 Depolar (U) -- 0.7171 0.8040 0.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.09 0.00 -0.01 -0.02 0.00 0.00 -0.03 2 6 0.05 -0.02 -0.10 0.01 -0.01 -0.01 0.02 0.00 -0.03 3 6 0.06 0.01 -0.09 0.00 -0.01 0.00 0.01 -0.01 0.00 4 6 0.08 0.05 -0.05 0.00 0.00 0.01 -0.01 -0.01 0.01 5 16 0.07 0.03 -0.07 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 6 1 0.04 0.02 -0.09 0.01 0.00 0.01 0.03 -0.01 0.01 7 6 0.06 0.02 -0.07 0.02 0.00 -0.02 0.07 0.02 -0.05 8 6 0.04 -0.03 0.05 0.01 -0.01 0.01 0.02 0.00 0.00 9 1 0.08 0.10 -0.05 0.04 0.01 -0.01 0.16 0.07 0.00 10 1 0.07 0.02 -0.12 0.02 0.00 -0.04 0.09 0.02 -0.15 11 1 0.05 0.03 0.10 0.04 0.01 0.00 0.21 0.07 -0.08 12 1 0.03 -0.04 0.12 0.01 -0.02 0.05 0.00 -0.06 0.26 13 1 0.02 -0.12 0.05 -0.03 -0.03 -0.02 -0.20 -0.04 -0.12 14 6 0.02 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 0.01 15 6 0.02 -0.01 0.00 0.02 -0.01 0.01 0.02 0.01 0.03 16 16 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.02 0.00 0.06 17 6 0.02 -0.03 0.05 0.02 -0.02 0.02 0.02 0.00 0.05 18 1 0.01 -0.01 -0.01 0.02 0.00 0.01 0.02 0.01 0.02 19 6 -0.01 -0.04 0.07 0.00 -0.03 0.02 0.01 0.00 0.03 20 6 -0.04 -0.05 0.08 0.00 0.01 0.00 0.00 0.00 -0.02 21 6 -0.05 -0.06 0.09 -0.01 0.01 -0.01 0.01 0.02 -0.04 22 16 -0.07 0.01 0.05 0.01 0.06 -0.07 0.00 0.01 -0.02 23 6 -0.04 0.02 0.05 -0.01 0.02 -0.03 0.01 0.02 -0.03 24 1 -0.05 -0.08 0.11 -0.01 -0.01 0.02 0.00 0.02 -0.04 25 6 -0.07 0.07 0.01 0.00 0.02 -0.03 -0.01 0.01 -0.02 26 6 -0.08 0.11 -0.01 -0.01 -0.01 0.03 -0.01 -0.03 0.00 27 6 -0.10 0.14 -0.01 -0.03 -0.02 0.05 -0.02 -0.08 -0.01 28 16 -0.08 -0.02 -0.04 0.01 0.00 0.07 -0.02 0.00 0.00 29 6 -0.08 0.03 -0.03 -0.03 -0.01 0.07 -0.02 -0.06 0.00 30 1 -0.11 0.20 0.00 -0.05 -0.02 0.04 -0.02 -0.10 -0.01 31 6 -0.07 -0.05 -0.04 -0.02 0.00 0.08 -0.02 -0.04 0.00 32 1 -0.06 -0.14 -0.06 -0.02 0.00 0.09 -0.02 -0.02 0.01 33 6 0.05 -0.05 0.01 0.10 -0.07 -0.02 0.02 0.00 0.02 34 6 -0.02 -0.08 0.02 0.04 -0.04 0.02 -0.01 -0.04 0.02 35 1 0.05 -0.08 -0.06 0.09 -0.17 -0.13 0.02 0.00 0.01 36 1 0.12 -0.03 0.01 0.24 -0.04 0.01 0.03 0.01 0.02 37 1 0.03 -0.12 -0.07 0.28 -0.17 -0.12 0.00 -0.05 -0.03 38 1 -0.14 -0.14 0.02 -0.27 -0.17 0.00 -0.05 -0.07 0.03 39 1 -0.02 -0.02 0.11 0.07 0.24 0.19 -0.01 -0.03 0.04 40 6 -0.02 0.05 0.04 -0.08 0.01 -0.07 0.09 0.02 0.04 41 6 0.00 0.04 0.00 -0.06 0.03 0.01 0.04 0.02 0.02 42 1 -0.02 0.06 0.05 -0.08 0.01 -0.20 0.09 0.02 0.19 43 1 -0.01 0.07 0.03 -0.20 -0.02 -0.03 0.23 0.02 -0.01 44 1 0.02 0.06 -0.01 -0.27 -0.01 -0.11 0.31 0.03 0.22 45 1 -0.02 0.02 0.00 0.19 0.02 -0.08 -0.30 0.10 0.15 46 1 0.00 0.02 -0.03 -0.08 0.10 0.28 0.06 -0.05 -0.34 47 6 -0.08 -0.08 -0.04 0.04 0.01 0.03 -0.03 0.03 0.00 48 6 -0.09 -0.03 -0.01 0.02 0.02 -0.13 -0.03 0.02 -0.04 49 1 -0.06 -0.15 -0.15 0.09 0.01 0.05 -0.03 0.08 0.09 50 1 -0.10 -0.18 0.05 0.09 0.02 0.05 -0.02 0.10 -0.08 51 1 -0.09 -0.14 -0.01 0.13 0.04 -0.18 -0.03 0.17 -0.04 52 1 -0.08 0.06 -0.10 -0.04 0.01 -0.16 -0.03 -0.07 0.07 53 1 -0.12 0.03 0.11 -0.03 0.01 -0.16 -0.04 -0.05 -0.19 54 6 0.09 0.06 -0.03 -0.01 0.00 0.02 -0.01 0.00 0.02 55 6 0.08 0.05 -0.06 -0.01 0.00 0.01 -0.02 0.00 0.02 56 16 0.11 0.03 0.10 0.00 0.00 0.00 -0.02 0.01 0.00 57 6 0.09 0.02 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 58 6 0.10 0.00 0.06 0.00 0.00 -0.02 -0.01 0.01 -0.03 59 1 0.07 0.00 -0.08 0.00 0.00 -0.01 -0.01 0.01 -0.02 60 1 0.10 -0.03 0.10 0.00 0.00 -0.03 -0.01 0.01 -0.05 61 6 0.03 0.04 0.02 -0.02 0.01 0.00 -0.04 0.02 0.00 62 6 -0.07 -0.10 0.03 0.00 0.02 0.01 -0.01 0.02 0.01 63 1 0.05 0.09 0.05 -0.05 0.00 0.00 -0.09 -0.01 0.00 64 1 0.03 0.08 0.09 -0.02 0.02 -0.02 -0.04 0.05 -0.04 65 1 -0.12 -0.11 0.16 -0.04 0.03 -0.03 -0.09 0.06 -0.06 66 1 -0.07 -0.14 -0.05 0.00 -0.03 0.04 0.00 -0.08 0.07 67 1 -0.11 -0.18 -0.01 0.04 0.05 0.01 0.09 0.10 0.02 25 26 27 A A A Frequencies -- 187.2848 189.9920 201.5915 Red. masses -- 1.9152 2.2616 1.6198 Frc consts -- 0.0396 0.0481 0.0388 IR Inten -- 0.3451 0.3143 0.2057 Raman Activ -- 1.7075 5.2219 1.4784 Depolar (P) -- 0.5748 0.6306 0.4407 Depolar (U) -- 0.7300 0.7734 0.6118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.04 2 6 0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.04 3 6 0.01 0.01 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 -0.01 -0.01 5 16 -0.01 0.02 0.00 -0.01 0.07 0.02 0.03 -0.01 0.02 6 1 0.01 0.00 0.00 -0.01 0.02 -0.03 -0.02 0.00 0.00 7 6 0.06 0.04 -0.03 -0.01 0.05 -0.01 0.05 0.01 0.00 8 6 0.00 0.03 -0.01 -0.02 0.05 -0.01 0.02 0.01 -0.01 9 1 0.14 0.08 0.01 -0.01 0.05 -0.01 0.13 0.01 0.05 10 1 0.08 0.04 -0.13 -0.01 0.05 -0.01 0.06 0.01 -0.09 11 1 0.22 0.09 -0.12 -0.01 0.05 -0.02 0.38 0.11 -0.21 12 1 -0.02 -0.03 0.26 -0.02 0.05 0.00 0.01 -0.12 0.39 13 1 -0.24 0.01 -0.15 -0.03 0.05 -0.02 -0.36 0.04 -0.23 14 6 0.00 0.00 0.01 -0.02 -0.02 -0.04 0.00 -0.02 0.03 15 6 0.01 -0.01 0.00 -0.02 -0.03 -0.06 -0.01 -0.02 0.00 16 16 0.01 -0.01 0.05 -0.03 -0.04 0.01 -0.01 -0.02 -0.01 17 6 0.01 -0.01 0.01 -0.01 -0.04 -0.02 -0.01 -0.01 -0.03 18 1 0.01 -0.01 -0.02 -0.02 -0.03 -0.08 -0.01 -0.02 0.02 19 6 0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.01 -0.01 -0.03 20 6 0.01 -0.02 -0.03 -0.01 -0.02 0.02 -0.01 0.00 0.00 21 6 0.01 -0.01 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.02 22 16 0.00 -0.04 -0.02 -0.01 0.03 -0.02 -0.02 0.01 0.01 23 6 0.01 -0.01 -0.04 0.00 0.03 -0.01 0.00 0.00 0.03 24 1 0.01 0.00 -0.05 0.00 -0.03 0.02 0.01 -0.02 0.01 25 6 0.01 -0.02 -0.03 0.00 0.03 -0.02 0.00 0.01 0.02 26 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 27 6 -0.03 0.10 0.03 0.00 -0.09 0.00 0.03 -0.02 -0.01 28 16 0.02 -0.02 0.02 0.01 0.03 0.02 -0.01 0.02 -0.01 29 6 -0.03 0.09 0.04 0.01 -0.09 0.01 0.04 -0.03 -0.03 30 1 -0.05 0.13 0.02 0.00 -0.12 -0.01 0.05 -0.02 0.00 31 6 -0.01 0.06 0.05 0.01 -0.06 0.02 0.02 -0.03 -0.03 32 1 -0.01 0.03 0.06 0.01 -0.04 0.03 0.01 -0.03 -0.05 33 6 -0.06 0.02 0.04 -0.04 -0.03 0.03 -0.01 -0.02 -0.02 34 6 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 0.00 35 1 -0.05 0.11 0.10 -0.04 0.02 0.07 -0.01 -0.02 -0.01 36 1 -0.16 0.00 0.02 -0.11 -0.06 0.03 0.00 -0.03 -0.01 37 1 -0.29 0.12 0.13 -0.18 0.06 0.12 0.02 0.03 0.04 38 1 0.23 0.11 0.03 0.16 0.07 0.02 0.03 0.05 -0.02 39 1 -0.07 -0.30 -0.12 -0.04 -0.21 -0.07 0.02 0.03 -0.02 40 6 -0.01 -0.03 -0.03 -0.01 0.03 -0.01 -0.03 0.01 0.00 41 6 -0.01 -0.02 0.01 -0.02 0.04 0.02 -0.02 0.01 -0.01 42 1 0.00 -0.04 -0.06 -0.01 0.02 -0.02 -0.02 0.00 -0.05 43 1 -0.03 -0.06 -0.03 -0.02 0.02 -0.01 -0.08 0.02 0.02 44 1 -0.06 -0.05 -0.01 -0.05 0.02 0.03 -0.20 0.00 -0.14 45 1 0.03 -0.01 -0.01 -0.02 0.06 0.02 0.18 -0.06 -0.09 46 1 -0.02 0.00 0.06 -0.03 0.06 0.04 -0.04 0.07 0.21 47 6 0.02 -0.05 0.01 0.00 0.04 0.01 0.01 0.02 0.00 48 6 0.01 -0.02 -0.06 0.00 0.03 -0.04 0.02 0.01 0.06 49 1 0.07 -0.12 -0.12 0.01 0.11 0.14 -0.02 0.04 0.04 50 1 0.06 -0.15 0.14 0.01 0.14 -0.09 -0.02 0.05 -0.06 51 1 0.10 -0.24 -0.12 0.00 0.25 -0.03 -0.05 0.11 0.10 52 1 -0.05 0.12 -0.27 0.02 -0.10 0.12 0.07 -0.05 0.17 53 1 -0.02 0.08 0.13 -0.01 -0.06 -0.25 0.04 -0.03 -0.02 54 6 0.00 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.01 -0.05 55 6 0.00 -0.01 0.00 0.02 -0.01 -0.02 0.02 0.01 -0.03 56 16 -0.01 0.00 -0.01 0.04 -0.02 0.01 -0.01 0.02 -0.03 57 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.02 0.04 58 6 -0.01 0.00 0.00 0.03 -0.02 0.02 -0.02 0.02 0.06 59 1 0.00 0.01 0.01 0.01 -0.03 0.01 0.00 0.02 0.08 60 1 -0.02 0.01 0.01 0.02 -0.03 0.04 -0.04 0.02 0.10 61 6 0.01 -0.01 0.00 0.09 -0.04 0.02 -0.01 0.02 -0.03 62 6 0.00 -0.01 -0.01 0.04 -0.03 -0.01 -0.03 -0.05 -0.02 63 1 0.01 -0.01 0.00 0.22 0.01 0.01 -0.05 0.01 -0.02 64 1 0.01 -0.02 0.00 0.10 -0.14 0.11 -0.02 0.06 -0.05 65 1 0.02 -0.01 0.01 0.32 -0.14 0.15 -0.17 0.00 -0.03 66 1 0.00 0.02 -0.02 0.03 0.30 -0.17 -0.02 -0.20 0.01 67 1 -0.02 -0.02 -0.01 -0.26 -0.23 -0.03 0.08 0.01 -0.03 28 29 30 A A A Frequencies -- 214.1172 224.0069 226.0063 Red. masses -- 1.4662 2.9648 4.4482 Frc consts -- 0.0396 0.0877 0.1339 IR Inten -- 0.5556 0.1034 0.5671 Raman Activ -- 2.1651 3.4163 0.3054 Depolar (P) -- 0.4804 0.6942 0.2287 Depolar (U) -- 0.6490 0.8195 0.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.01 -0.02 0.03 0.05 0.01 -0.02 2 6 0.03 0.01 0.00 0.00 0.01 0.06 0.04 0.06 0.02 3 6 0.03 -0.03 -0.01 -0.01 0.02 0.05 0.04 0.04 0.03 4 6 0.02 -0.03 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 5 16 0.00 -0.02 -0.01 0.02 0.01 0.07 0.00 0.06 0.05 6 1 0.04 -0.03 -0.01 -0.01 0.02 0.04 0.06 0.02 0.04 7 6 0.01 0.00 0.01 0.00 -0.01 0.04 0.04 0.05 0.01 8 6 -0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.06 -0.02 9 1 0.00 0.00 0.00 0.00 -0.04 0.05 0.04 0.07 0.01 10 1 0.02 -0.02 0.02 0.00 -0.01 0.05 0.05 0.02 0.00 11 1 -0.22 -0.08 0.08 0.05 0.00 -0.07 -0.29 -0.07 0.07 12 1 -0.03 0.10 -0.22 -0.01 0.00 0.03 -0.07 0.21 -0.28 13 1 0.17 -0.02 0.10 -0.07 0.06 -0.05 0.18 0.04 0.10 14 6 0.00 0.03 0.00 0.00 -0.03 -0.05 0.08 -0.06 -0.06 15 6 0.01 0.02 0.00 -0.02 -0.02 -0.08 0.08 -0.06 -0.05 16 16 -0.04 0.01 0.00 0.01 -0.01 -0.08 0.13 -0.06 -0.01 17 6 0.02 0.00 -0.01 -0.02 0.00 -0.02 0.08 -0.04 0.01 18 1 0.03 0.04 -0.01 -0.04 -0.04 -0.08 0.06 -0.07 -0.06 19 6 -0.01 -0.02 0.00 0.01 0.01 0.04 0.08 -0.02 0.02 20 6 -0.01 -0.04 0.02 0.02 0.01 0.09 0.07 0.04 0.00 21 6 0.00 -0.04 0.02 -0.03 0.00 0.08 0.05 0.05 0.00 22 16 -0.02 -0.02 0.00 0.06 0.01 0.05 0.05 0.06 0.01 23 6 0.00 0.00 -0.01 -0.03 0.00 0.01 0.03 0.02 0.02 24 1 0.01 -0.05 0.02 -0.07 0.01 0.11 0.03 0.06 0.00 25 6 0.00 0.03 -0.02 0.01 0.01 -0.03 -0.01 0.00 0.05 26 6 0.00 0.03 -0.01 0.01 -0.02 -0.05 -0.04 -0.02 0.04 27 6 -0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 28 16 0.03 0.03 0.01 0.05 -0.01 0.00 -0.14 -0.03 -0.02 29 6 -0.01 -0.04 0.02 -0.07 0.01 0.04 -0.03 0.00 -0.04 30 1 -0.03 -0.01 -0.02 -0.09 -0.03 -0.05 0.01 0.00 0.04 31 6 0.02 -0.05 0.02 -0.02 0.03 0.06 -0.08 0.00 -0.06 32 1 0.02 -0.06 0.04 -0.01 0.04 0.11 -0.09 0.01 -0.10 33 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 -0.03 0.01 34 6 -0.02 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.05 0.03 35 1 0.00 0.04 0.00 -0.02 -0.01 0.00 0.06 -0.01 -0.03 36 1 -0.03 -0.01 0.00 -0.02 0.01 -0.01 0.08 -0.04 0.02 37 1 -0.26 0.13 0.12 0.11 -0.04 -0.05 -0.21 0.05 0.08 38 1 0.22 0.14 -0.01 -0.09 -0.03 -0.01 0.13 0.05 0.01 39 1 -0.05 -0.27 -0.10 0.02 0.14 0.02 -0.04 -0.26 0.00 40 6 0.00 0.00 -0.01 -0.03 0.02 0.00 0.04 0.03 0.02 41 6 -0.02 0.01 0.01 0.02 0.01 0.01 -0.01 0.03 0.00 42 1 0.00 0.00 -0.02 -0.03 0.04 0.01 0.04 0.00 0.03 43 1 -0.02 0.00 -0.01 -0.02 0.01 -0.01 0.04 0.05 0.02 44 1 -0.09 -0.01 -0.03 0.34 0.04 0.23 -0.22 0.01 -0.14 45 1 0.05 0.00 -0.02 -0.30 0.13 0.14 0.19 -0.05 -0.08 46 1 -0.03 0.05 0.09 0.05 -0.14 -0.34 -0.04 0.14 0.22 47 6 0.00 0.01 0.01 -0.05 -0.01 0.01 -0.06 -0.01 -0.03 48 6 -0.01 0.02 -0.04 -0.07 0.00 -0.13 -0.06 -0.02 0.04 49 1 0.02 0.03 0.06 -0.01 -0.02 0.00 -0.09 -0.02 -0.05 50 1 0.01 0.04 -0.02 0.00 -0.02 0.05 -0.09 -0.02 -0.04 51 1 0.01 0.14 -0.05 0.06 -0.07 -0.19 -0.10 -0.05 0.06 52 1 0.00 -0.05 0.04 -0.15 0.04 -0.24 -0.04 0.00 0.03 53 1 -0.04 -0.03 -0.17 -0.12 0.02 -0.09 -0.04 -0.01 0.07 54 6 0.02 -0.02 0.01 0.02 -0.01 -0.05 -0.03 -0.05 0.01 55 6 0.04 0.00 0.02 0.04 0.00 -0.04 -0.02 -0.04 0.01 56 16 0.00 0.00 0.00 -0.02 0.01 -0.05 -0.10 -0.03 -0.04 57 6 0.03 0.02 0.01 0.01 0.02 0.05 -0.03 0.01 0.01 58 6 0.01 0.02 0.00 -0.03 0.02 0.08 -0.07 0.02 -0.02 59 1 0.05 0.03 0.01 0.01 0.03 0.11 0.00 0.04 0.02 60 1 0.00 0.04 -0.01 -0.05 0.04 0.13 -0.09 0.06 -0.03 61 6 0.00 0.01 0.00 0.03 0.00 -0.05 0.00 -0.05 -0.01 62 6 -0.03 0.00 0.00 -0.02 -0.08 -0.04 0.00 -0.02 -0.03 63 1 -0.05 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 -0.03 64 1 -0.01 0.07 -0.01 0.02 0.03 -0.03 0.00 -0.04 -0.01 65 1 -0.36 0.13 -0.16 -0.19 -0.03 -0.04 -0.12 0.03 -0.11 66 1 -0.01 -0.36 0.11 -0.01 -0.25 -0.03 0.01 -0.15 0.02 67 1 0.26 0.23 0.05 0.08 -0.02 -0.05 0.11 0.08 0.00 31 32 33 A A A Frequencies -- 236.3202 249.6321 258.0645 Red. masses -- 2.3920 1.7786 2.2422 Frc consts -- 0.0787 0.0653 0.0880 IR Inten -- 0.1632 0.1773 0.0134 Raman Activ -- 2.5307 1.0161 2.4980 Depolar (P) -- 0.4853 0.7389 0.4075 Depolar (U) -- 0.6534 0.8498 0.5790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 0.00 -0.01 -0.03 0.01 0.00 -0.01 2 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.05 0.00 0.02 3 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.03 0.02 0.09 4 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 5 16 -0.03 0.03 0.00 -0.01 0.03 0.01 -0.01 -0.03 0.02 6 1 0.01 -0.02 -0.02 0.00 0.01 0.01 0.05 0.03 0.12 7 6 0.01 0.04 -0.01 0.01 0.03 -0.01 0.13 -0.01 -0.05 8 6 -0.03 0.05 -0.02 -0.02 0.03 -0.01 0.03 -0.05 0.01 9 1 0.01 0.05 0.00 0.02 0.05 0.00 0.24 0.05 0.01 10 1 0.01 0.04 -0.02 0.01 0.03 -0.03 0.17 -0.04 -0.17 11 1 -0.11 0.00 0.01 -0.08 0.00 0.01 -0.28 -0.14 0.17 12 1 -0.04 0.10 -0.09 -0.03 0.08 -0.07 -0.01 0.12 -0.25 13 1 0.04 0.04 0.02 0.03 0.02 0.02 0.28 -0.16 0.16 14 6 -0.04 -0.01 -0.03 0.00 -0.03 -0.02 -0.01 0.02 -0.02 15 6 -0.04 -0.02 -0.04 -0.03 -0.02 -0.02 0.00 0.02 -0.01 16 16 -0.04 -0.03 0.03 0.03 0.00 0.03 -0.01 0.01 0.03 17 6 -0.04 -0.03 0.00 -0.03 0.01 0.01 0.00 0.00 0.02 18 1 -0.04 -0.01 -0.07 -0.05 -0.04 -0.03 0.00 0.02 -0.03 19 6 -0.03 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.00 0.01 20 6 -0.02 0.02 -0.02 0.00 0.01 -0.04 -0.02 -0.02 -0.02 21 6 -0.02 0.03 -0.04 0.01 0.01 -0.04 -0.01 -0.01 -0.02 22 16 -0.01 0.03 -0.05 -0.02 -0.05 0.01 -0.02 -0.01 -0.02 23 6 -0.02 0.01 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.02 24 1 -0.01 0.03 -0.04 0.02 0.02 -0.06 0.00 -0.02 -0.02 25 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 26 6 0.01 -0.06 0.03 0.00 0.05 -0.01 -0.01 0.02 0.02 27 6 0.06 -0.03 0.02 -0.02 0.04 -0.01 0.01 0.03 0.01 28 16 -0.02 -0.04 0.00 0.02 0.03 0.00 -0.01 0.01 0.01 29 6 0.05 0.04 -0.01 -0.01 -0.02 0.00 0.02 0.00 0.00 30 1 0.09 -0.04 0.04 -0.03 0.05 -0.02 0.02 0.04 0.02 31 6 0.00 0.08 -0.02 0.02 -0.05 0.01 0.01 -0.02 -0.01 32 1 -0.01 0.12 -0.05 0.03 -0.09 0.02 0.01 -0.04 -0.02 33 6 -0.03 -0.03 0.04 -0.10 0.05 0.06 0.00 0.00 0.03 34 6 -0.01 -0.05 0.03 -0.01 -0.01 0.01 -0.01 -0.03 0.02 35 1 -0.04 -0.03 0.07 -0.09 0.11 0.17 0.00 0.01 0.03 36 1 -0.06 -0.04 0.04 -0.21 0.05 0.02 -0.01 0.01 0.02 37 1 0.11 -0.11 -0.04 0.32 -0.20 -0.20 -0.01 -0.03 -0.02 38 1 -0.12 -0.13 0.05 -0.32 -0.26 0.08 -0.03 -0.06 0.03 39 1 0.01 0.08 0.07 0.03 0.36 0.10 -0.01 -0.02 0.03 40 6 -0.03 0.02 -0.03 0.05 -0.04 0.03 -0.02 -0.01 -0.03 41 6 0.00 0.02 0.01 0.02 -0.06 -0.01 0.00 -0.01 0.00 42 1 -0.03 0.03 -0.06 0.05 -0.06 0.09 -0.03 0.00 -0.06 43 1 -0.06 0.00 -0.02 0.10 -0.03 0.02 -0.06 -0.03 -0.02 44 1 0.18 0.02 0.15 -0.16 -0.04 -0.16 0.06 -0.01 0.05 45 1 -0.18 0.12 0.08 0.19 -0.16 -0.09 -0.06 0.04 0.03 46 1 0.02 -0.06 -0.18 -0.01 0.03 0.16 0.01 -0.05 -0.06 47 6 0.06 0.02 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 48 6 0.08 -0.01 0.10 -0.02 0.01 -0.03 0.04 0.01 0.03 49 1 0.03 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 0.00 50 1 0.05 -0.01 0.02 -0.01 -0.01 0.00 0.03 -0.01 0.00 51 1 0.03 -0.20 0.12 -0.02 0.14 -0.03 0.00 0.06 0.06 52 1 0.08 0.08 0.00 0.00 -0.06 0.06 0.08 -0.02 0.10 53 1 0.15 0.06 0.28 -0.05 -0.05 -0.16 0.05 -0.02 -0.01 54 6 0.03 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 55 6 0.06 0.00 0.00 0.02 -0.01 0.00 0.00 0.02 -0.05 56 16 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.06 57 6 0.05 0.01 0.02 0.01 0.00 0.01 -0.02 0.02 0.06 58 6 0.04 0.01 0.03 0.00 0.01 0.01 -0.04 0.02 0.08 59 1 0.06 0.02 0.03 0.02 0.01 0.01 -0.03 0.02 0.12 60 1 0.02 0.03 0.04 0.00 0.01 0.01 -0.05 0.01 0.13 61 6 0.07 -0.01 0.02 0.04 -0.02 0.01 -0.05 0.04 -0.09 62 6 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.07 -0.04 63 1 0.10 -0.01 0.00 0.07 -0.01 0.00 -0.14 0.02 -0.06 64 1 0.07 -0.01 0.07 0.04 -0.03 0.04 -0.05 0.10 -0.15 65 1 -0.33 0.10 -0.15 -0.12 0.03 -0.07 0.17 -0.17 0.16 66 1 0.01 -0.37 0.04 0.01 -0.15 0.00 -0.03 0.13 -0.11 67 1 0.23 0.19 0.04 0.09 0.07 0.02 -0.18 -0.30 -0.14 34 35 36 A A A Frequencies -- 266.6591 286.2889 293.6986 Red. masses -- 2.0135 1.9552 2.4511 Frc consts -- 0.0844 0.0944 0.1246 IR Inten -- 0.1379 0.7914 0.0541 Raman Activ -- 3.1763 0.3050 1.8700 Depolar (P) -- 0.4030 0.5441 0.4564 Depolar (U) -- 0.5745 0.7048 0.6267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.02 0.04 2 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.01 0.01 3 6 0.00 -0.01 0.02 -0.02 0.00 0.02 0.02 -0.06 -0.06 4 6 0.00 -0.01 0.02 -0.02 0.00 0.03 0.02 -0.04 -0.05 5 16 -0.03 -0.02 0.00 -0.05 -0.02 0.01 0.03 0.00 0.00 6 1 0.00 -0.01 0.02 -0.02 0.00 0.03 0.02 -0.08 -0.08 7 6 0.02 -0.01 -0.01 -0.06 -0.04 0.02 0.08 0.07 -0.01 8 6 0.01 -0.02 0.00 0.01 -0.03 0.01 -0.03 0.07 -0.03 9 1 0.04 0.00 0.00 -0.12 -0.07 -0.02 0.18 0.11 0.04 10 1 0.02 -0.01 -0.03 -0.08 -0.02 0.09 0.11 0.05 -0.12 11 1 -0.04 -0.02 0.03 0.11 0.03 -0.02 -0.17 -0.04 0.00 12 1 0.00 0.00 -0.03 0.04 -0.11 0.09 -0.07 0.19 -0.14 13 1 0.05 -0.04 0.03 -0.06 0.00 -0.03 0.06 0.04 0.02 14 6 -0.03 0.03 0.00 -0.03 0.03 -0.04 0.01 -0.03 0.06 15 6 -0.02 0.02 -0.01 -0.01 0.03 -0.04 0.00 -0.03 0.05 16 16 -0.05 0.01 0.01 -0.03 0.03 0.00 0.00 -0.04 0.00 17 6 -0.01 0.00 0.00 0.01 0.01 0.02 -0.03 -0.02 -0.03 18 1 0.00 0.03 -0.02 0.00 0.04 -0.07 -0.01 -0.04 0.08 19 6 -0.01 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.02 -0.03 20 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.01 0.01 21 6 0.02 0.01 -0.01 0.02 0.05 -0.04 -0.01 -0.03 0.04 22 16 0.00 0.02 0.01 0.05 0.01 -0.01 -0.02 0.02 0.01 23 6 0.02 0.02 0.01 0.02 0.00 -0.02 -0.01 0.01 0.03 24 1 0.03 0.01 -0.02 0.01 0.07 -0.05 0.00 -0.04 0.04 25 6 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 26 6 0.02 -0.07 -0.03 0.00 -0.01 0.01 0.01 -0.05 -0.02 27 6 0.01 -0.11 -0.03 -0.01 0.05 0.01 0.01 -0.03 -0.02 28 16 0.03 -0.04 -0.02 -0.02 -0.03 0.00 0.04 -0.06 -0.02 29 6 -0.02 0.00 -0.01 -0.02 0.06 0.00 -0.01 0.06 0.01 30 1 0.00 -0.14 -0.05 -0.01 0.07 0.02 0.00 -0.04 -0.02 31 6 -0.01 0.07 0.01 -0.03 0.08 0.00 -0.02 0.15 0.02 32 1 -0.02 0.14 0.03 -0.03 0.06 -0.01 -0.02 0.19 0.04 33 6 0.00 -0.01 0.01 0.05 -0.02 0.01 -0.06 0.00 -0.02 34 6 0.00 -0.01 0.01 -0.01 -0.04 0.02 0.01 0.04 -0.02 35 1 0.00 -0.01 0.01 0.05 -0.06 -0.04 -0.06 0.03 0.04 36 1 0.00 -0.01 0.01 0.11 -0.01 0.02 -0.12 -0.02 -0.02 37 1 -0.01 -0.01 0.01 -0.11 0.01 0.03 0.12 -0.01 0.00 38 1 0.00 -0.01 0.01 0.06 0.00 0.01 -0.04 0.03 -0.03 39 1 0.00 -0.02 0.01 -0.02 -0.15 0.02 0.03 0.16 -0.03 40 6 0.12 0.04 0.08 0.04 -0.02 0.02 0.00 0.04 0.01 41 6 0.01 0.04 0.01 0.01 -0.02 -0.01 -0.01 0.05 0.01 42 1 0.13 0.00 0.25 0.04 -0.03 0.06 0.00 0.04 0.02 43 1 0.28 0.07 0.03 0.09 -0.02 0.00 0.01 0.06 0.01 44 1 -0.31 0.01 -0.21 -0.05 -0.02 -0.06 -0.03 0.04 0.02 45 1 0.27 -0.12 -0.11 0.07 -0.07 -0.03 -0.01 0.06 0.01 46 1 -0.04 0.23 0.29 0.00 0.01 0.05 -0.01 0.07 0.02 47 6 -0.05 0.03 0.00 0.00 -0.08 -0.01 0.00 -0.07 -0.01 48 6 -0.05 -0.01 -0.04 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 49 1 -0.07 0.05 0.02 0.05 -0.15 -0.14 0.04 -0.14 -0.13 50 1 -0.03 0.06 -0.02 -0.01 -0.19 0.09 0.00 -0.17 0.10 51 1 0.04 -0.31 -0.09 -0.10 0.46 0.05 -0.07 0.37 0.02 52 1 -0.15 0.14 -0.29 0.12 -0.23 0.36 0.09 -0.19 0.27 53 1 -0.03 0.10 0.21 -0.07 -0.18 -0.40 -0.07 -0.15 -0.34 54 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 55 6 0.02 0.02 -0.02 0.02 0.01 -0.02 0.00 0.00 0.01 56 16 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.01 0.00 0.02 57 6 0.01 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.02 58 6 0.01 0.00 0.03 0.02 0.00 0.04 0.00 0.00 -0.03 59 1 0.00 0.00 0.04 0.00 -0.01 0.04 0.01 0.00 -0.04 60 1 0.01 0.00 0.06 0.02 -0.01 0.06 0.00 0.01 -0.04 61 6 0.00 0.02 -0.02 0.04 0.00 -0.01 -0.06 0.03 0.01 62 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 0.04 0.03 63 1 -0.02 0.02 -0.01 0.06 0.02 -0.01 -0.14 0.00 0.02 64 1 0.00 0.04 -0.03 0.04 -0.01 0.02 -0.07 0.08 -0.05 65 1 0.02 -0.04 0.05 -0.06 -0.02 0.00 0.11 0.01 0.05 66 1 -0.01 0.00 -0.03 0.00 -0.10 -0.04 -0.01 0.17 0.04 67 1 -0.04 -0.08 -0.04 0.02 -0.02 -0.02 -0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 302.3526 306.4896 321.0461 Red. masses -- 3.7554 3.3882 4.9247 Frc consts -- 0.2023 0.1875 0.2991 IR Inten -- 0.2746 0.1465 0.3920 Raman Activ -- 1.4513 1.1931 1.9710 Depolar (P) -- 0.7328 0.5575 0.4585 Depolar (U) -- 0.8458 0.7159 0.6288 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 -0.04 -0.02 -0.03 0.06 0.02 0.05 2 6 0.00 0.00 -0.02 -0.03 -0.01 -0.03 0.07 0.02 0.06 3 6 -0.03 0.20 0.11 -0.03 0.00 0.01 0.07 0.03 -0.02 4 6 -0.01 0.15 0.05 -0.02 0.01 0.02 0.06 0.00 -0.06 5 16 0.06 0.06 -0.04 -0.04 0.01 -0.01 0.13 0.02 0.01 6 1 -0.06 0.28 0.17 -0.04 0.01 0.01 0.05 0.03 -0.03 7 6 0.02 -0.08 -0.08 0.06 0.06 -0.06 0.00 -0.05 0.07 8 6 0.07 -0.13 0.05 0.00 0.03 -0.01 0.00 -0.03 0.00 9 1 0.05 -0.05 -0.06 0.16 0.11 0.00 -0.07 -0.10 0.03 10 1 0.02 -0.07 -0.10 0.07 0.07 -0.19 0.00 -0.08 0.16 11 1 0.06 -0.01 0.16 -0.14 0.00 0.07 0.08 -0.04 -0.07 12 1 0.11 -0.20 0.06 -0.03 0.11 -0.10 0.01 -0.05 0.05 13 1 0.14 -0.24 0.09 0.10 -0.04 0.06 -0.07 0.03 -0.04 14 6 0.02 0.00 0.02 -0.01 -0.05 0.07 0.01 0.04 -0.10 15 6 0.01 0.00 0.08 -0.03 -0.04 0.12 -0.04 0.05 -0.21 16 16 0.00 0.00 0.01 0.01 -0.05 0.02 -0.02 0.03 0.01 17 6 0.00 0.02 0.01 -0.05 -0.02 0.00 -0.01 0.00 -0.02 18 1 0.01 0.00 0.11 -0.05 -0.06 0.17 -0.05 0.05 -0.30 19 6 -0.02 0.00 -0.01 -0.04 0.00 -0.03 -0.04 0.01 -0.01 20 6 -0.04 -0.03 -0.01 -0.01 0.14 -0.05 -0.05 0.07 -0.06 21 6 -0.03 -0.06 0.02 -0.02 0.16 -0.07 -0.05 0.10 -0.07 22 16 -0.07 0.00 -0.01 -0.01 0.04 0.06 -0.10 0.03 0.03 23 6 -0.02 0.00 0.02 -0.04 -0.01 0.05 -0.06 0.00 0.04 24 1 -0.02 -0.09 0.03 -0.02 0.23 -0.11 -0.04 0.14 -0.11 25 6 -0.02 0.01 0.01 -0.01 -0.01 0.04 -0.04 0.01 0.03 26 6 0.01 -0.03 -0.02 0.01 0.02 -0.03 0.00 0.00 -0.03 27 6 0.01 -0.04 -0.02 0.00 0.02 -0.03 0.01 -0.03 -0.04 28 16 0.05 -0.04 -0.01 0.06 0.02 -0.02 0.08 -0.01 -0.02 29 6 0.00 0.03 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 30 1 0.01 -0.06 -0.03 -0.01 0.01 -0.04 0.00 -0.04 -0.05 31 6 0.00 0.10 0.02 0.03 -0.02 0.01 0.03 0.05 0.02 32 1 0.00 0.13 0.04 0.04 -0.03 0.03 0.03 0.07 0.05 33 6 0.00 0.01 -0.03 0.06 -0.09 -0.07 0.07 -0.06 0.10 34 6 0.01 0.04 -0.02 0.04 0.02 -0.01 -0.03 -0.17 0.11 35 1 0.00 0.00 -0.04 0.05 -0.24 -0.20 0.07 -0.10 0.05 36 1 0.03 0.03 -0.03 0.25 -0.07 -0.03 0.12 -0.06 0.12 37 1 0.01 0.04 0.01 -0.09 0.10 0.17 -0.16 -0.12 -0.02 38 1 0.03 0.06 -0.04 0.18 0.19 -0.08 -0.01 -0.22 0.15 39 1 0.01 0.03 -0.04 0.02 -0.12 -0.05 -0.05 -0.31 0.16 40 6 0.00 0.05 0.01 -0.07 -0.07 0.07 -0.05 -0.03 0.07 41 6 -0.01 0.05 0.01 0.05 -0.14 -0.05 0.03 -0.08 -0.03 42 1 0.00 0.05 0.04 -0.07 -0.04 0.04 -0.05 0.00 0.09 43 1 0.03 0.06 0.01 -0.09 -0.05 0.08 -0.03 -0.01 0.07 44 1 -0.05 0.04 0.01 0.15 0.00 -0.12 0.07 0.03 -0.12 45 1 0.01 0.05 0.01 0.05 -0.22 -0.06 0.07 -0.17 -0.06 46 1 -0.02 0.08 0.04 0.07 -0.26 -0.10 0.05 -0.16 -0.04 47 6 0.02 -0.02 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 48 6 0.02 0.00 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.01 49 1 0.03 -0.05 -0.05 -0.02 0.01 0.02 0.02 -0.01 0.00 50 1 0.02 -0.06 0.05 -0.02 0.01 0.00 0.02 -0.01 0.02 51 1 -0.01 0.12 0.01 0.01 -0.02 -0.06 0.02 0.03 -0.01 52 1 0.05 -0.06 0.09 -0.06 0.01 -0.07 0.01 -0.01 0.00 53 1 0.00 -0.05 -0.11 -0.05 0.01 -0.02 0.00 -0.01 -0.03 54 6 -0.03 -0.01 0.00 0.00 0.01 0.00 0.02 -0.03 -0.02 55 6 -0.05 -0.04 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.03 56 16 -0.05 -0.03 -0.01 0.03 0.01 0.00 -0.07 -0.03 0.01 57 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 58 6 -0.05 -0.01 -0.02 0.01 -0.01 0.02 -0.03 0.01 -0.05 59 1 -0.05 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.03 -0.04 60 1 -0.05 -0.01 -0.02 0.01 -0.02 0.03 -0.04 0.03 -0.08 61 6 0.10 -0.10 0.03 0.04 -0.01 0.00 -0.08 0.00 0.01 62 6 0.03 -0.04 -0.03 0.01 -0.02 -0.01 -0.01 0.05 0.03 63 1 0.28 -0.04 -0.01 0.09 0.02 0.00 -0.17 -0.04 0.02 64 1 0.11 -0.25 0.15 0.04 -0.05 0.04 -0.08 0.07 -0.06 65 1 -0.17 0.05 -0.16 -0.06 0.01 -0.02 0.11 0.02 0.01 66 1 0.04 -0.24 -0.02 0.01 -0.09 -0.02 -0.02 0.18 0.06 67 1 0.15 0.14 0.05 0.04 0.02 0.00 -0.05 0.02 0.03 40 41 42 A A A Frequencies -- 334.4034 368.6618 370.3335 Red. masses -- 6.3547 3.7970 3.7238 Frc consts -- 0.4187 0.3041 0.3009 IR Inten -- 0.1509 0.6170 0.8365 Raman Activ -- 1.5886 1.6474 1.4153 Depolar (P) -- 0.7326 0.6801 0.3881 Depolar (U) -- 0.8457 0.8096 0.5592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.14 0.01 -0.08 -0.04 0.03 0.02 -0.06 2 6 0.00 0.02 0.08 0.00 -0.03 0.01 0.07 0.01 -0.05 3 6 -0.02 0.08 0.02 -0.01 -0.01 0.00 0.09 0.03 -0.01 4 6 0.03 0.04 -0.08 0.01 0.00 -0.01 0.05 0.02 0.03 5 16 0.11 0.02 -0.04 0.06 0.00 0.04 0.02 0.06 -0.05 6 1 -0.08 0.12 0.00 -0.03 0.00 -0.01 0.10 0.05 0.02 7 6 0.12 -0.05 -0.06 0.03 0.03 0.02 -0.07 -0.02 0.03 8 6 0.07 -0.11 0.02 -0.02 0.05 -0.01 -0.01 -0.01 0.00 9 1 0.30 -0.02 0.04 0.08 0.05 0.05 -0.26 -0.06 -0.07 10 1 0.16 -0.07 -0.24 0.04 0.04 -0.05 -0.10 -0.05 0.24 11 1 -0.07 -0.08 0.14 -0.05 -0.02 -0.04 0.10 0.03 -0.05 12 1 0.05 -0.06 -0.05 -0.04 0.11 -0.05 0.01 -0.08 0.08 13 1 0.19 -0.23 0.09 -0.02 0.07 -0.01 -0.10 0.05 -0.05 14 6 -0.06 0.05 0.08 -0.02 -0.05 -0.06 0.01 0.01 0.01 15 6 -0.04 0.02 -0.04 -0.06 -0.02 0.02 0.02 0.00 0.07 16 16 -0.18 -0.03 -0.01 0.00 0.00 -0.04 -0.07 -0.06 0.01 17 6 -0.05 -0.06 -0.07 -0.05 0.03 0.10 0.00 -0.03 0.01 18 1 0.00 0.05 -0.05 -0.11 -0.06 0.01 0.03 0.00 0.10 19 6 -0.02 -0.06 0.01 -0.02 0.03 0.21 -0.01 -0.05 0.04 20 6 0.06 0.03 0.07 -0.05 -0.02 0.08 0.00 0.00 0.03 21 6 0.07 0.11 -0.02 -0.11 0.03 -0.02 0.00 0.06 -0.03 22 16 0.18 0.03 0.02 0.02 -0.04 -0.04 0.02 0.02 0.01 23 6 0.07 0.02 -0.05 -0.09 0.03 -0.11 0.00 0.02 -0.03 24 1 0.04 0.16 -0.03 -0.17 0.05 0.01 -0.01 0.08 -0.04 25 6 0.07 -0.02 -0.03 -0.04 0.04 -0.14 0.00 0.03 -0.02 26 6 0.01 0.01 0.04 -0.04 -0.01 -0.03 0.00 0.00 0.00 27 6 -0.01 0.06 0.04 -0.06 0.00 0.00 0.00 -0.01 0.00 28 16 -0.08 0.02 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 29 6 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.00 0.00 0.00 30 1 -0.01 0.09 0.05 -0.08 0.01 -0.02 -0.01 -0.01 0.00 31 6 -0.02 -0.08 -0.03 -0.04 -0.01 0.03 -0.01 0.01 0.00 32 1 -0.02 -0.12 -0.06 -0.03 -0.02 0.04 -0.01 0.01 0.00 33 6 -0.11 -0.04 0.01 0.02 0.00 -0.07 -0.06 0.01 -0.04 34 6 -0.01 0.02 0.00 0.02 0.07 -0.05 0.00 0.07 -0.04 35 1 -0.11 0.03 0.11 0.01 -0.11 -0.17 -0.06 0.07 0.02 36 1 -0.24 -0.09 0.00 0.18 0.07 -0.07 -0.13 0.00 -0.05 37 1 0.12 -0.04 0.03 -0.01 0.10 0.07 0.09 0.03 0.03 38 1 -0.06 -0.01 0.00 0.10 0.17 -0.10 -0.01 0.09 -0.06 39 1 0.01 0.15 -0.03 0.02 0.03 -0.09 0.02 0.16 -0.08 40 6 0.04 -0.06 -0.03 0.08 -0.02 0.06 0.00 -0.03 0.01 41 6 0.02 -0.06 -0.01 0.03 -0.03 0.00 0.01 -0.05 -0.01 42 1 0.04 -0.09 -0.03 0.07 0.00 0.35 0.00 -0.04 0.03 43 1 0.04 -0.08 -0.03 0.37 -0.04 -0.03 0.02 -0.04 0.00 44 1 0.02 -0.06 -0.01 -0.09 -0.01 -0.13 0.02 -0.01 -0.04 45 1 0.01 -0.07 -0.01 0.15 -0.14 -0.06 0.03 -0.08 -0.02 46 1 0.01 -0.06 -0.02 0.02 0.03 0.11 0.02 -0.07 -0.01 47 6 -0.03 0.00 -0.01 0.10 0.02 0.00 0.01 0.00 0.00 48 6 -0.04 0.00 -0.01 0.14 0.02 0.06 0.01 0.00 0.01 49 1 -0.04 0.00 0.00 0.12 0.02 0.01 0.01 0.00 0.00 50 1 -0.04 0.01 -0.02 0.12 0.01 0.02 0.01 0.00 0.00 51 1 -0.03 -0.02 -0.01 0.05 0.00 0.11 0.00 0.00 0.01 52 1 -0.05 0.01 -0.02 0.20 0.02 0.10 0.02 0.00 0.01 53 1 -0.04 0.00 0.00 0.19 0.02 0.10 0.02 0.00 0.01 54 6 0.01 0.01 -0.09 0.01 0.00 -0.05 0.02 -0.06 0.19 55 6 -0.03 -0.01 -0.02 0.00 0.00 -0.02 0.05 -0.05 0.15 56 16 -0.04 -0.03 0.02 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 57 6 -0.03 -0.02 -0.06 0.00 -0.01 -0.03 0.06 0.03 0.13 58 6 -0.03 -0.02 -0.03 -0.01 -0.01 0.01 0.03 0.08 -0.09 59 1 -0.03 -0.02 -0.08 0.00 0.00 -0.03 0.11 0.09 0.15 60 1 -0.03 -0.03 -0.02 -0.02 -0.01 0.02 0.03 0.14 -0.19 61 6 -0.01 -0.02 0.06 -0.02 0.00 0.02 -0.03 0.00 -0.11 62 6 0.01 0.07 0.05 0.00 0.03 0.03 -0.01 -0.10 -0.09 63 1 0.05 0.01 0.06 -0.01 0.01 0.03 -0.27 -0.15 -0.13 64 1 -0.01 -0.08 0.10 -0.01 -0.01 0.03 -0.05 0.18 -0.25 65 1 0.01 0.09 -0.07 0.02 0.03 -0.02 0.05 -0.15 0.09 66 1 0.01 0.07 0.10 0.00 0.05 0.04 -0.02 -0.03 -0.14 67 1 0.04 0.16 0.11 0.00 0.06 0.04 -0.10 -0.26 -0.17 43 44 45 A A A Frequencies -- 394.6896 402.3070 420.3647 Red. masses -- 4.8857 4.6584 5.4255 Frc consts -- 0.4484 0.4442 0.5649 IR Inten -- 2.0159 2.7350 0.9429 Raman Activ -- 10.2165 0.3953 2.1394 Depolar (P) -- 0.0667 0.7119 0.4361 Depolar (U) -- 0.1250 0.8317 0.6073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 0.02 0.06 0.08 -0.05 0.16 0.16 2 6 -0.02 -0.07 -0.03 0.01 0.00 0.01 -0.05 0.07 0.07 3 6 -0.02 -0.07 -0.09 0.00 -0.07 -0.06 -0.04 0.01 -0.02 4 6 0.00 0.06 0.03 -0.03 0.00 0.01 -0.01 -0.03 -0.07 5 16 0.12 -0.03 0.03 0.00 -0.05 0.01 -0.08 0.03 -0.08 6 1 -0.04 -0.09 -0.14 0.02 -0.12 -0.10 -0.07 0.02 -0.04 7 6 0.04 0.07 0.01 0.02 0.00 0.01 0.00 -0.04 -0.06 8 6 -0.03 0.10 -0.02 0.00 0.00 0.00 0.04 -0.09 0.02 9 1 0.12 0.12 0.06 0.04 0.01 0.02 0.08 -0.06 -0.01 10 1 0.05 0.11 -0.11 0.02 0.00 -0.02 0.01 -0.05 -0.11 11 1 -0.09 0.00 -0.06 -0.01 -0.01 -0.01 0.02 0.02 0.12 12 1 -0.07 0.19 -0.07 -0.01 0.02 -0.01 0.07 -0.15 0.02 13 1 -0.03 0.13 -0.02 0.00 0.00 0.00 0.10 -0.17 0.05 14 6 -0.02 0.00 0.05 0.04 0.03 0.01 0.02 -0.02 0.11 15 6 -0.09 0.02 -0.03 0.09 0.01 -0.05 -0.01 -0.03 -0.04 16 16 -0.03 0.06 0.00 0.00 -0.02 -0.01 0.11 -0.01 -0.02 17 6 -0.08 0.01 -0.03 0.10 -0.02 -0.03 -0.04 -0.01 -0.11 18 1 -0.11 0.01 -0.06 0.13 0.04 -0.08 -0.02 -0.04 -0.04 19 6 -0.04 0.04 -0.05 0.04 -0.05 0.02 -0.01 0.04 -0.15 20 6 -0.01 0.03 -0.02 0.02 -0.07 0.07 0.00 0.06 0.00 21 6 -0.02 -0.03 0.03 0.05 0.04 -0.02 -0.09 -0.04 0.07 22 16 0.06 -0.03 -0.03 -0.06 0.05 0.07 0.06 -0.02 0.03 23 6 -0.01 -0.05 0.02 0.05 0.09 -0.07 -0.10 -0.02 -0.01 24 1 -0.02 -0.05 0.04 0.05 0.05 -0.03 -0.16 -0.03 0.13 25 6 0.01 -0.09 0.04 0.00 0.19 -0.11 -0.04 0.01 -0.09 26 6 0.01 -0.03 0.01 -0.02 0.06 -0.01 -0.04 -0.02 -0.08 27 6 0.01 0.05 0.01 -0.03 -0.09 -0.01 -0.12 0.00 -0.03 28 16 0.00 0.03 0.00 -0.02 -0.05 -0.01 0.00 0.01 -0.03 29 6 0.01 0.02 0.00 -0.02 -0.03 0.01 -0.08 -0.01 0.06 30 1 0.01 0.07 0.02 -0.04 -0.14 -0.03 -0.21 0.01 -0.09 31 6 0.02 -0.05 -0.01 -0.06 0.08 0.02 -0.08 -0.04 0.06 32 1 0.03 -0.09 -0.02 -0.07 0.16 0.04 -0.06 -0.07 0.11 33 6 0.02 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.05 0.04 34 6 0.00 -0.06 0.04 -0.01 0.02 -0.01 0.00 -0.08 0.06 35 1 0.01 -0.18 -0.04 0.00 0.22 0.12 0.01 -0.10 0.04 36 1 0.13 -0.05 0.04 -0.19 0.02 0.00 0.02 -0.09 0.07 37 1 -0.06 -0.03 0.04 0.03 -0.01 -0.08 -0.04 -0.07 0.00 38 1 0.04 -0.04 0.04 -0.07 -0.05 0.02 -0.02 -0.11 0.08 39 1 -0.01 -0.13 0.04 -0.01 0.07 0.01 -0.01 -0.13 0.09 40 6 0.03 0.04 -0.01 -0.04 -0.09 0.00 0.01 0.04 0.04 41 6 -0.01 0.08 0.02 0.02 -0.14 -0.03 0.01 0.04 0.01 42 1 0.03 0.06 0.05 -0.03 -0.12 -0.10 0.01 0.08 0.21 43 1 0.07 0.07 -0.02 -0.10 -0.13 0.01 0.17 0.05 -0.01 44 1 -0.06 0.01 0.05 0.09 -0.04 -0.07 -0.04 0.04 -0.03 45 1 -0.01 0.11 0.02 0.02 -0.19 -0.04 0.05 0.01 -0.01 46 1 -0.02 0.14 0.05 0.04 -0.23 -0.07 0.00 0.07 0.05 47 6 -0.02 0.00 0.00 0.04 0.01 -0.01 0.10 0.02 0.00 48 6 -0.02 0.00 -0.01 0.06 0.01 0.03 0.15 0.02 0.06 49 1 -0.02 -0.01 -0.01 0.05 0.02 0.03 0.14 0.02 0.02 50 1 -0.02 -0.01 0.01 0.05 0.02 -0.01 0.15 0.01 0.04 51 1 -0.01 0.00 -0.02 0.01 -0.01 0.05 0.04 0.00 0.12 52 1 -0.03 -0.01 -0.02 0.09 0.01 0.04 0.22 0.02 0.11 53 1 -0.04 -0.01 -0.02 0.09 0.01 0.05 0.22 0.03 0.10 54 6 -0.06 0.05 0.14 -0.06 0.07 0.05 -0.01 -0.01 0.04 55 6 -0.12 -0.01 0.09 -0.12 0.02 0.00 0.02 0.00 0.07 56 16 0.01 0.09 0.03 0.04 0.10 0.02 0.02 0.00 0.02 57 6 -0.13 -0.01 0.08 -0.13 -0.02 0.00 0.03 0.01 0.07 58 6 -0.01 0.00 -0.12 -0.03 -0.04 -0.03 0.05 0.03 -0.07 59 1 -0.15 -0.04 0.09 -0.17 -0.07 -0.01 0.03 0.01 0.10 60 1 0.05 -0.06 -0.23 0.03 -0.13 -0.06 0.06 0.05 -0.13 61 6 0.07 -0.09 -0.06 0.07 -0.06 -0.01 0.01 0.02 -0.03 62 6 0.03 -0.12 -0.10 0.03 -0.06 -0.05 0.00 -0.03 -0.03 63 1 0.22 -0.06 -0.10 0.29 0.04 -0.03 -0.06 -0.03 -0.04 64 1 0.08 -0.27 0.01 0.08 -0.28 0.11 0.00 0.07 -0.07 65 1 -0.10 -0.10 -0.05 -0.09 -0.02 -0.06 -0.01 -0.05 0.04 66 1 0.03 -0.25 -0.14 0.03 -0.18 -0.06 0.00 -0.04 -0.06 67 1 0.06 -0.12 -0.12 0.08 -0.01 -0.03 -0.02 -0.09 -0.06 46 47 48 A A A Frequencies -- 430.9313 447.3918 478.4621 Red. masses -- 6.4677 4.7192 5.2812 Frc consts -- 0.7076 0.5565 0.7123 IR Inten -- 0.9967 1.8136 4.0453 Raman Activ -- 4.4388 15.9765 1.2136 Depolar (P) -- 0.4471 0.3202 0.7374 Depolar (U) -- 0.6179 0.4851 0.8488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.17 -0.14 -0.07 0.03 0.12 -0.02 -0.08 -0.03 2 6 -0.05 -0.08 -0.08 -0.13 0.03 0.09 -0.13 -0.05 -0.05 3 6 -0.05 0.04 0.05 -0.13 0.02 -0.01 -0.14 0.03 0.04 4 6 0.00 0.06 0.05 -0.01 -0.03 -0.12 -0.04 0.03 -0.01 5 16 0.05 0.01 0.03 0.00 0.02 -0.01 0.05 -0.07 0.08 6 1 -0.08 0.09 0.08 -0.21 0.06 -0.04 -0.18 0.08 0.06 7 6 -0.02 0.06 -0.03 0.02 0.00 -0.05 -0.04 0.06 -0.10 8 6 -0.02 0.07 -0.01 0.03 -0.04 0.00 0.00 0.04 0.00 9 1 0.01 0.11 -0.02 0.24 0.01 0.06 0.11 0.11 -0.02 10 1 -0.03 0.11 -0.11 0.05 0.03 -0.27 -0.04 0.13 -0.28 11 1 -0.05 0.05 -0.01 -0.03 0.01 0.09 -0.04 0.11 0.08 12 1 -0.03 0.10 -0.04 0.04 -0.05 -0.03 0.02 0.01 -0.03 13 1 -0.01 0.08 0.00 0.11 -0.10 0.05 0.06 -0.02 0.03 14 6 -0.03 0.00 0.08 -0.04 -0.05 -0.02 0.00 0.03 -0.03 15 6 -0.09 0.02 0.06 -0.07 -0.03 -0.06 0.10 0.01 -0.05 16 16 0.00 0.13 0.02 0.07 0.04 -0.04 -0.06 -0.01 0.01 17 6 -0.10 0.01 -0.09 -0.03 0.04 0.08 0.14 -0.01 0.03 18 1 -0.09 0.02 0.09 -0.11 -0.06 -0.11 0.16 0.06 -0.10 19 6 -0.04 0.05 -0.22 0.02 0.04 0.16 0.06 -0.05 0.04 20 6 0.02 -0.03 0.02 -0.01 -0.05 0.02 0.04 -0.02 -0.03 21 6 0.10 -0.07 0.10 0.04 -0.01 -0.01 0.06 0.03 -0.06 22 16 0.02 0.01 0.07 -0.06 -0.02 -0.03 -0.02 0.05 0.02 23 6 0.12 0.06 -0.06 0.06 0.04 -0.04 0.03 -0.05 0.07 24 1 0.12 -0.15 0.14 0.07 -0.05 -0.02 0.08 0.08 -0.12 25 6 0.06 0.21 -0.14 0.03 0.06 -0.02 -0.02 -0.10 0.12 26 6 0.00 0.10 0.00 0.02 0.05 0.07 -0.01 -0.03 -0.06 27 6 -0.03 -0.08 0.01 0.10 -0.02 0.03 -0.10 0.00 -0.03 28 16 -0.05 -0.06 0.00 -0.01 -0.03 0.05 0.02 0.03 -0.10 29 6 -0.03 -0.05 0.01 0.08 0.00 -0.05 -0.09 -0.01 0.06 30 1 -0.05 -0.14 -0.02 0.20 -0.03 0.08 -0.21 -0.01 -0.10 31 6 -0.07 0.08 0.02 0.07 0.06 -0.05 -0.08 -0.05 0.06 32 1 -0.09 0.17 0.03 0.04 0.11 -0.11 -0.05 -0.09 0.14 33 6 0.02 -0.08 0.03 0.02 0.00 -0.02 0.04 0.09 0.01 34 6 0.01 -0.08 0.06 0.01 0.01 -0.01 -0.01 0.03 -0.03 35 1 0.00 -0.22 -0.03 0.02 -0.10 -0.10 0.05 0.25 0.07 36 1 0.13 -0.08 0.07 0.17 0.07 -0.02 -0.11 0.07 -0.02 37 1 -0.05 -0.05 0.04 -0.02 0.03 0.02 -0.01 0.03 -0.10 38 1 0.03 -0.08 0.07 0.05 0.04 -0.02 -0.05 -0.01 -0.01 39 1 0.00 -0.15 0.07 0.01 -0.02 -0.03 -0.01 0.03 0.01 40 6 0.02 -0.08 -0.07 0.01 -0.04 -0.03 0.00 0.01 -0.01 41 6 0.00 -0.08 -0.01 0.00 -0.04 -0.01 -0.01 0.02 0.00 42 1 0.03 -0.13 -0.22 0.01 -0.07 -0.10 0.00 0.01 -0.10 43 1 -0.10 -0.12 -0.04 -0.04 -0.06 -0.02 -0.11 0.04 0.03 44 1 0.03 -0.09 0.02 0.01 -0.04 0.01 0.00 0.00 0.04 45 1 -0.04 -0.05 0.00 -0.01 -0.04 0.00 -0.04 0.05 0.02 46 1 0.00 -0.09 -0.05 0.00 -0.05 -0.02 -0.01 0.04 -0.01 47 6 0.02 0.01 -0.01 -0.07 -0.01 0.00 0.05 0.01 0.02 48 6 0.04 0.01 0.02 -0.11 -0.01 -0.03 0.09 0.01 0.02 49 1 0.03 0.03 0.04 -0.11 -0.01 -0.01 0.09 0.01 0.03 50 1 0.03 0.03 -0.03 -0.11 0.00 -0.05 0.10 0.00 0.06 51 1 0.00 -0.01 0.04 -0.03 0.00 -0.08 0.04 0.00 0.05 52 1 0.06 0.01 0.03 -0.15 -0.01 -0.07 0.12 0.01 0.05 53 1 0.06 0.01 0.05 -0.15 -0.02 -0.06 0.12 0.01 0.04 54 6 0.04 -0.04 -0.02 0.01 -0.01 -0.04 0.02 0.00 -0.12 55 6 0.08 -0.02 0.01 0.03 -0.01 0.09 0.04 0.01 0.03 56 16 -0.03 -0.08 -0.02 0.01 -0.02 0.05 -0.01 -0.07 0.04 57 6 0.09 0.02 0.01 0.03 0.01 0.14 0.03 0.01 0.13 58 6 0.02 0.03 0.02 0.08 0.05 -0.15 0.07 0.04 -0.13 59 1 0.12 0.05 0.01 0.02 0.01 0.21 0.00 0.00 0.24 60 1 -0.02 0.10 0.04 0.09 0.09 -0.26 0.06 0.10 -0.22 61 6 -0.03 0.03 0.00 0.00 0.02 -0.03 0.01 0.04 -0.01 62 6 -0.02 0.03 0.02 0.00 -0.03 -0.03 -0.01 0.00 0.00 63 1 -0.17 -0.03 0.01 -0.10 -0.05 -0.04 -0.08 0.00 -0.01 64 1 -0.04 0.18 -0.07 0.00 0.10 -0.10 0.00 0.12 -0.06 65 1 0.04 0.01 0.04 -0.01 -0.04 0.05 -0.02 -0.01 0.06 66 1 -0.02 0.08 0.02 0.00 -0.03 -0.06 -0.01 -0.01 -0.03 67 1 -0.05 0.00 0.01 -0.03 -0.09 -0.06 -0.02 -0.04 -0.03 49 50 51 A A A Frequencies -- 491.8657 502.8090 520.7901 Red. masses -- 5.3721 5.7196 7.0560 Frc consts -- 0.7658 0.8520 1.1275 IR Inten -- 4.2248 10.6418 0.5098 Raman Activ -- 12.1036 10.5934 5.2019 Depolar (P) -- 0.6112 0.1931 0.2583 Depolar (U) -- 0.7587 0.3238 0.4106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.06 -0.04 0.05 0.13 0.01 0.04 0.02 2 6 -0.10 -0.04 -0.10 -0.06 -0.01 0.04 -0.02 0.00 -0.03 3 6 -0.09 -0.01 -0.02 -0.05 -0.05 -0.07 -0.01 0.00 0.00 4 6 -0.05 0.11 0.12 -0.02 0.07 0.05 -0.01 0.02 0.03 5 16 0.05 -0.06 0.01 0.05 0.03 -0.07 0.03 -0.04 0.02 6 1 -0.08 -0.05 -0.06 -0.10 -0.09 -0.17 0.00 -0.02 -0.01 7 6 -0.08 0.07 -0.13 0.00 0.01 -0.02 -0.03 0.02 -0.05 8 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.01 0.12 -0.09 0.10 0.02 0.04 -0.03 0.03 -0.05 10 1 -0.09 0.13 -0.23 0.01 0.03 -0.13 -0.04 0.03 -0.05 11 1 -0.02 0.16 0.10 -0.01 0.01 0.02 0.00 0.06 0.04 12 1 0.02 -0.02 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.01 13 1 0.05 -0.03 0.03 0.03 -0.01 0.02 0.02 -0.03 0.01 14 6 0.06 0.03 0.18 -0.03 -0.02 0.04 0.01 0.01 -0.03 15 6 0.08 0.01 -0.09 -0.07 -0.02 -0.07 0.03 0.01 -0.03 16 16 0.01 -0.02 -0.03 0.02 0.03 -0.04 -0.05 -0.10 0.02 17 6 0.08 0.00 -0.10 -0.04 0.00 0.08 0.04 0.04 0.03 18 1 0.10 0.04 -0.22 -0.10 -0.04 -0.17 0.01 0.00 -0.04 19 6 0.01 -0.03 -0.02 0.04 0.01 0.18 0.00 0.02 -0.01 20 6 -0.02 -0.06 0.10 0.03 0.00 -0.04 -0.01 0.16 -0.15 21 6 -0.11 0.04 -0.02 0.10 0.00 -0.03 -0.04 0.01 0.01 22 16 0.00 0.01 -0.01 -0.04 0.01 -0.02 0.12 -0.15 -0.08 23 6 -0.11 0.05 -0.06 0.11 -0.04 0.06 -0.07 -0.03 0.14 24 1 -0.17 0.12 -0.04 0.16 -0.02 -0.06 0.00 -0.08 0.05 25 6 -0.04 0.02 -0.07 0.02 -0.06 0.12 0.02 0.08 -0.03 26 6 0.00 -0.11 0.02 0.00 0.10 -0.01 -0.03 0.38 0.04 27 6 0.07 0.03 0.01 -0.06 -0.02 0.00 0.02 -0.03 0.00 28 16 0.01 0.01 0.09 0.00 -0.01 -0.10 -0.02 -0.08 0.01 29 6 0.06 0.06 -0.05 -0.05 -0.05 0.05 0.05 -0.18 -0.02 30 1 0.15 0.11 0.08 -0.13 -0.10 -0.07 0.05 -0.19 -0.02 31 6 0.09 -0.02 -0.05 -0.08 0.01 0.05 -0.02 0.14 0.01 32 1 0.09 -0.09 -0.12 -0.08 0.07 0.11 -0.09 0.44 0.01 33 6 0.03 0.05 0.03 -0.02 -0.03 -0.02 0.05 0.08 0.01 34 6 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 0.01 -0.02 35 1 0.04 0.17 0.12 -0.03 -0.10 -0.08 0.05 0.11 0.02 36 1 -0.13 -0.01 0.03 0.09 0.02 -0.02 0.03 0.09 0.00 37 1 -0.04 -0.02 -0.10 0.02 0.01 0.07 -0.05 0.03 -0.11 38 1 -0.06 -0.09 0.05 0.04 0.06 -0.04 -0.02 -0.04 0.02 39 1 -0.02 -0.04 0.07 0.01 0.04 -0.05 -0.01 -0.03 0.02 40 6 -0.04 0.02 0.07 0.04 -0.02 -0.06 -0.11 0.09 0.14 41 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.06 0.00 42 1 -0.04 0.05 0.24 0.05 -0.06 -0.22 -0.12 0.13 0.12 43 1 0.14 -0.01 0.01 -0.13 0.00 -0.01 -0.13 0.15 0.15 44 1 0.02 0.07 -0.08 -0.02 -0.08 0.08 0.06 0.19 -0.09 45 1 0.07 -0.08 -0.03 -0.06 0.07 0.03 0.02 -0.04 -0.02 46 1 0.02 -0.07 0.02 -0.02 0.07 -0.02 0.02 -0.05 -0.03 47 6 -0.03 0.00 -0.03 0.03 0.00 0.04 0.00 -0.02 0.02 48 6 -0.06 -0.01 -0.02 0.04 0.01 0.01 -0.01 0.00 0.00 49 1 -0.06 -0.03 -0.09 0.05 0.02 0.10 -0.02 0.08 0.21 50 1 -0.06 -0.03 -0.01 0.05 0.03 0.03 -0.03 0.12 -0.15 51 1 -0.04 0.00 -0.03 0.05 0.01 0.01 0.02 0.00 -0.02 52 1 -0.07 -0.02 -0.02 0.05 0.01 0.01 -0.01 0.04 -0.04 53 1 -0.06 -0.02 -0.03 0.04 0.01 0.02 -0.06 0.02 0.02 54 6 -0.03 -0.02 0.13 -0.06 -0.03 0.27 -0.01 0.01 0.00 55 6 0.04 0.02 0.02 0.01 0.00 0.04 0.00 0.01 0.00 56 16 -0.01 -0.09 -0.05 0.01 -0.03 -0.08 0.00 -0.03 0.00 57 6 0.07 0.03 -0.06 0.07 0.03 -0.16 0.00 0.00 0.01 58 6 0.00 0.01 0.11 -0.04 -0.01 0.20 0.01 0.00 0.00 59 1 0.09 0.03 -0.14 0.12 0.06 -0.36 -0.01 -0.01 0.02 60 1 -0.04 0.07 0.16 -0.08 0.01 0.30 0.00 0.02 -0.01 61 6 0.02 0.05 0.00 0.01 0.01 0.00 0.01 0.02 0.00 62 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 63 1 -0.05 0.02 0.00 -0.03 -0.03 -0.01 0.01 0.02 0.00 64 1 0.01 0.11 -0.03 0.01 0.04 -0.02 0.01 0.02 0.00 65 1 -0.02 0.00 0.06 -0.01 -0.01 0.03 -0.01 0.00 0.02 66 1 -0.01 -0.01 -0.02 0.00 -0.02 -0.03 0.00 -0.01 -0.01 67 1 -0.02 -0.03 -0.01 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 52 53 54 A A A Frequencies -- 538.9589 547.3981 555.8659 Red. masses -- 5.6459 4.4953 4.6413 Frc consts -- 0.9663 0.7936 0.8450 IR Inten -- 0.6128 1.1645 1.3627 Raman Activ -- 45.3601 85.5293 8.5936 Depolar (P) -- 0.1978 0.1810 0.7489 Depolar (U) -- 0.3303 0.3065 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.02 -0.02 -0.03 0.03 0.11 0.04 2 6 0.07 -0.01 -0.07 -0.07 0.01 -0.03 0.03 0.04 -0.08 3 6 0.07 0.01 0.03 -0.05 0.04 0.08 0.05 0.01 0.01 4 6 0.00 0.03 0.08 0.05 -0.12 -0.12 0.01 0.02 0.07 5 16 -0.04 -0.01 0.00 0.01 0.00 0.04 0.01 -0.06 0.03 6 1 0.13 -0.03 0.05 -0.08 0.18 0.21 0.13 -0.04 0.03 7 6 -0.01 0.01 0.00 -0.07 0.03 -0.11 -0.07 0.04 -0.10 8 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 9 1 -0.14 0.01 -0.07 -0.04 0.05 -0.09 -0.18 0.04 -0.16 10 1 -0.03 -0.01 0.11 -0.08 0.06 -0.14 -0.09 0.02 0.02 11 1 0.01 0.01 -0.01 0.00 0.14 0.10 0.01 0.14 0.09 12 1 -0.01 0.01 0.02 0.04 -0.07 0.02 0.02 -0.07 0.05 13 1 -0.03 0.02 -0.01 0.05 -0.06 0.03 0.01 -0.07 0.02 14 6 0.05 0.05 0.21 0.00 0.00 0.02 0.02 0.03 0.03 15 6 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.03 0.02 -0.02 16 16 0.06 0.13 -0.06 0.00 0.02 0.00 0.01 -0.01 -0.02 17 6 -0.04 -0.12 -0.10 0.02 -0.01 -0.02 -0.04 -0.02 0.02 18 1 0.07 0.08 -0.15 0.04 0.01 -0.02 -0.04 0.02 -0.07 19 6 0.05 -0.06 0.14 0.01 -0.01 -0.01 0.01 0.00 0.09 20 6 0.01 -0.12 0.13 0.00 -0.04 0.03 0.02 0.11 -0.07 21 6 -0.01 0.08 -0.08 0.00 0.02 -0.02 -0.01 -0.03 0.03 22 16 0.00 -0.03 -0.08 0.01 -0.01 -0.02 -0.02 0.05 0.06 23 6 -0.03 0.01 0.05 -0.01 0.01 0.02 0.02 -0.09 -0.05 24 1 0.02 0.23 -0.23 0.01 0.06 -0.06 -0.09 -0.08 0.15 25 6 -0.01 -0.05 0.08 0.00 0.00 0.01 -0.05 -0.10 0.03 26 6 -0.01 0.12 0.02 0.00 0.01 0.00 -0.07 0.10 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 28 16 0.00 -0.02 -0.06 0.00 0.00 -0.01 0.07 -0.02 0.11 29 6 0.02 -0.07 0.03 0.01 -0.01 0.01 -0.05 -0.07 -0.09 30 1 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.01 -0.04 0.00 31 6 -0.02 0.04 0.02 0.00 0.00 0.00 0.01 0.04 -0.01 32 1 -0.04 0.14 0.02 -0.01 0.01 0.00 0.01 0.15 0.07 33 6 -0.14 -0.20 -0.03 0.01 0.01 0.00 -0.05 -0.07 -0.02 34 6 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 35 1 -0.14 -0.13 0.07 0.01 0.03 0.02 -0.06 -0.09 -0.03 36 1 -0.25 -0.27 -0.01 -0.03 -0.01 0.00 -0.02 -0.06 -0.01 37 1 0.13 -0.07 0.26 0.00 0.00 -0.01 0.05 -0.02 0.11 38 1 0.01 0.09 -0.05 -0.01 -0.01 0.00 0.02 0.05 -0.03 39 1 0.02 0.12 -0.03 0.00 0.00 0.01 0.01 0.05 -0.04 40 6 -0.05 0.04 0.07 -0.03 0.02 0.03 0.11 -0.06 -0.15 41 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 0.05 0.06 -0.03 0.02 0.03 0.11 -0.06 -0.08 43 1 -0.06 0.05 0.08 -0.03 0.02 0.03 0.15 -0.07 -0.16 44 1 0.04 0.09 -0.06 0.02 0.05 -0.03 -0.10 -0.21 0.14 45 1 0.02 -0.05 -0.01 0.01 -0.03 -0.01 -0.04 0.15 0.04 46 1 0.01 -0.05 -0.02 0.01 -0.03 -0.01 -0.03 0.15 0.06 47 6 0.01 -0.01 0.07 0.00 0.00 0.02 -0.02 0.01 -0.22 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 1 0.01 0.02 0.14 0.00 0.00 0.02 -0.04 0.06 -0.13 50 1 0.01 0.04 0.00 0.00 0.00 0.01 -0.03 0.06 -0.27 51 1 0.08 0.02 -0.04 0.02 0.00 -0.01 -0.26 -0.06 0.14 52 1 -0.04 0.01 -0.04 -0.01 0.00 -0.01 0.18 0.03 0.10 53 1 -0.06 0.00 -0.02 -0.01 0.00 -0.01 0.15 0.03 0.12 54 6 0.03 0.01 -0.11 0.07 -0.08 -0.01 0.03 0.00 -0.06 55 6 0.00 0.01 -0.06 0.02 -0.16 0.09 0.01 -0.02 -0.02 56 16 -0.01 0.00 0.02 0.03 0.17 0.02 -0.01 0.02 0.01 57 6 -0.03 -0.01 0.06 0.08 0.03 -0.10 0.00 0.00 0.02 58 6 0.01 0.00 -0.07 -0.02 0.03 0.10 0.00 0.01 -0.02 59 1 -0.06 -0.03 0.17 0.23 0.17 -0.26 0.01 0.01 0.05 60 1 0.01 0.00 -0.09 0.02 -0.02 0.05 0.01 0.00 -0.03 61 6 0.00 0.01 0.01 -0.11 -0.25 0.02 -0.02 -0.04 0.01 62 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 63 1 0.03 0.04 0.02 -0.27 -0.37 -0.01 -0.03 -0.04 0.01 64 1 0.00 -0.01 0.03 -0.12 -0.11 -0.11 -0.02 -0.02 0.00 65 1 0.01 0.01 -0.01 0.17 -0.02 -0.29 0.03 0.00 -0.06 66 1 0.00 0.02 0.03 -0.01 0.15 0.05 0.00 0.04 0.02 67 1 0.01 0.02 0.02 -0.03 0.11 0.09 0.00 0.03 0.03 55 56 57 A A A Frequencies -- 559.5098 561.8871 568.4914 Red. masses -- 4.4146 4.7805 4.5353 Frc consts -- 0.8143 0.8892 0.8636 IR Inten -- 0.5973 1.6373 7.9127 Raman Activ -- 63.6598 24.0054 19.4172 Depolar (P) -- 0.1980 0.1995 0.5173 Depolar (U) -- 0.3306 0.3326 0.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.03 -0.02 -0.15 -0.08 -0.01 -0.01 0.01 2 6 0.05 0.02 -0.08 0.00 -0.09 0.05 0.02 -0.04 -0.01 3 6 0.06 0.00 0.01 -0.03 -0.03 0.01 0.01 -0.04 -0.01 4 6 0.01 0.05 0.10 0.01 0.03 0.02 0.01 0.11 0.15 5 16 -0.01 -0.04 0.01 -0.06 0.09 -0.07 -0.03 0.02 -0.05 6 1 0.15 -0.08 0.00 -0.11 -0.01 -0.05 0.01 -0.15 -0.14 7 6 -0.05 0.03 -0.07 0.10 -0.04 0.15 0.03 -0.01 0.05 8 6 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 9 1 -0.17 0.03 -0.14 0.16 -0.03 0.18 0.01 0.00 0.04 10 1 -0.07 0.01 0.06 0.11 -0.03 0.04 0.02 0.00 0.04 11 1 0.01 0.10 0.06 -0.02 -0.20 -0.15 -0.01 -0.06 -0.05 12 1 0.01 -0.04 0.05 -0.05 0.12 -0.06 -0.02 0.05 -0.01 13 1 0.00 -0.05 0.01 -0.05 0.13 -0.03 -0.03 0.06 -0.02 14 6 0.04 0.00 0.11 0.02 -0.03 0.22 0.01 0.00 0.17 15 6 -0.08 0.02 -0.05 0.00 -0.02 -0.08 -0.03 0.00 -0.09 16 16 0.00 -0.10 -0.02 -0.03 -0.04 -0.02 -0.02 -0.03 -0.03 17 6 -0.06 0.08 0.03 0.04 0.07 -0.03 0.00 0.01 0.06 18 1 -0.19 -0.04 -0.17 -0.07 -0.04 -0.31 -0.09 -0.01 -0.33 19 6 -0.06 0.06 0.01 -0.02 0.02 -0.05 0.03 0.01 0.10 20 6 -0.04 0.06 0.00 -0.02 -0.07 0.11 0.02 0.08 -0.13 21 6 -0.02 -0.02 0.06 -0.03 0.04 -0.02 0.09 -0.03 0.02 22 16 -0.03 0.02 0.02 0.00 0.04 0.00 -0.01 -0.06 -0.02 23 6 0.02 0.01 -0.08 -0.02 -0.05 -0.04 0.07 0.04 0.10 24 1 -0.06 -0.08 0.14 -0.07 0.20 -0.11 0.18 -0.21 0.08 25 6 0.01 -0.02 -0.01 -0.05 -0.12 0.06 0.07 0.14 -0.05 26 6 0.03 0.00 0.00 -0.05 0.12 0.01 0.05 -0.13 -0.01 27 6 0.08 0.01 0.00 -0.02 0.03 -0.01 -0.04 -0.06 0.02 28 16 -0.06 0.00 -0.11 0.03 -0.02 0.02 0.00 0.02 0.03 29 6 0.09 0.02 0.08 0.01 -0.10 -0.03 -0.09 0.12 -0.01 30 1 0.06 0.01 -0.01 0.00 -0.01 0.00 -0.06 -0.05 0.01 31 6 0.01 -0.01 0.01 0.00 0.05 0.01 -0.03 -0.07 -0.01 32 1 -0.01 -0.01 -0.08 -0.02 0.20 0.04 0.02 -0.26 0.03 33 6 0.04 0.06 0.02 0.11 0.15 0.04 0.01 0.02 0.00 34 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 35 1 0.03 -0.05 -0.06 0.11 0.14 0.01 0.01 -0.01 -0.03 36 1 0.17 0.11 0.03 0.11 0.16 0.04 0.06 0.05 -0.01 37 1 -0.05 0.02 -0.09 -0.11 0.04 -0.23 0.00 0.01 -0.01 38 1 0.02 -0.06 0.05 -0.03 -0.12 0.08 0.01 0.01 0.00 39 1 -0.01 -0.07 0.00 -0.02 -0.13 0.07 0.00 0.01 -0.02 40 6 0.08 -0.05 -0.10 0.06 -0.03 -0.07 -0.06 0.04 0.09 41 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 42 1 0.08 -0.07 -0.03 0.05 -0.02 0.01 -0.06 0.02 -0.10 43 1 0.15 -0.08 -0.12 0.12 -0.04 -0.09 -0.24 0.07 0.15 44 1 -0.05 -0.14 0.07 -0.05 -0.11 0.07 0.06 0.13 -0.08 45 1 -0.01 0.06 0.02 -0.01 0.07 0.02 -0.02 -0.09 -0.01 46 1 -0.01 0.05 0.04 -0.01 0.07 0.04 0.01 -0.07 -0.07 47 6 0.02 -0.02 0.25 0.00 -0.01 -0.06 -0.01 0.03 -0.11 48 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 1 0.03 -0.04 0.21 -0.02 0.05 0.06 0.01 -0.04 -0.25 50 1 0.02 -0.02 0.24 -0.02 0.07 -0.15 0.01 -0.09 0.03 51 1 0.29 0.07 -0.16 -0.06 -0.01 0.03 -0.14 -0.04 0.08 52 1 -0.20 -0.02 -0.12 0.06 0.03 0.01 0.08 -0.03 0.08 53 1 -0.19 -0.03 -0.13 0.02 0.02 0.04 0.13 -0.01 0.04 54 6 0.04 0.00 -0.09 0.02 -0.01 -0.04 0.06 -0.01 -0.11 55 6 0.01 -0.02 -0.04 0.01 -0.03 0.00 0.02 -0.05 -0.03 56 16 -0.01 0.02 0.01 0.00 0.02 0.01 -0.01 0.02 0.02 57 6 -0.01 0.00 0.03 0.01 0.01 0.01 0.01 0.01 0.03 58 6 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 0.03 -0.02 59 1 0.00 0.01 0.10 0.03 0.03 0.02 0.05 0.05 0.08 60 1 0.01 0.00 -0.05 0.01 0.01 -0.02 0.01 0.03 -0.06 61 6 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.05 -0.09 0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.03 -0.04 0.01 -0.04 -0.06 0.00 -0.09 -0.11 0.02 64 1 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 -0.05 -0.04 -0.02 65 1 0.04 0.01 -0.07 0.04 0.00 -0.06 0.08 0.00 -0.13 66 1 0.00 0.05 0.03 0.00 0.04 0.02 -0.01 0.08 0.04 67 1 0.00 0.05 0.04 0.00 0.03 0.02 -0.01 0.07 0.06 58 59 60 A A A Frequencies -- 583.0000 586.4513 606.3957 Red. masses -- 4.0757 4.4715 2.8179 Frc consts -- 0.8162 0.9061 0.6105 IR Inten -- 1.4783 3.6056 6.0584 Raman Activ -- 2.3505 8.5335 7.8793 Depolar (P) -- 0.4025 0.2566 0.3645 Depolar (U) -- 0.5739 0.4085 0.5343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.07 0.00 0.11 0.06 0.00 0.00 0.00 2 6 -0.05 -0.01 0.07 0.03 0.06 -0.02 0.00 0.00 0.01 3 6 -0.05 -0.08 -0.10 0.05 -0.01 -0.03 -0.01 0.00 0.00 4 6 -0.02 0.22 0.20 0.00 0.05 0.08 0.00 0.01 0.00 5 16 0.00 -0.01 -0.05 0.02 -0.04 0.01 0.00 0.00 0.00 6 1 -0.09 -0.34 -0.43 0.11 -0.12 -0.09 -0.01 -0.01 -0.02 7 6 0.03 -0.02 0.06 -0.04 0.02 -0.06 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.02 0.12 -0.11 0.00 -0.10 0.01 0.00 0.01 10 1 0.05 -0.01 -0.06 -0.05 0.00 0.03 0.00 0.00 -0.01 11 1 -0.01 -0.07 -0.05 0.01 0.10 0.07 0.00 -0.01 0.00 12 1 0.00 0.02 -0.04 0.02 -0.06 0.04 0.00 0.00 0.00 13 1 0.00 0.05 0.00 0.02 -0.07 0.01 0.00 0.00 0.00 14 6 -0.05 0.00 -0.21 -0.01 -0.04 -0.10 0.00 0.00 -0.02 15 6 0.06 -0.02 0.06 -0.10 0.00 0.05 0.01 0.00 0.01 16 16 0.02 0.04 0.02 0.03 -0.05 0.02 0.00 0.00 0.00 17 6 0.04 -0.04 -0.02 -0.10 0.10 0.01 0.00 0.00 -0.02 18 1 0.15 0.02 0.31 -0.19 -0.09 0.22 0.02 0.00 0.06 19 6 0.02 -0.03 -0.05 -0.10 0.06 -0.12 0.00 0.00 -0.01 20 6 0.01 -0.01 0.00 -0.06 -0.21 0.21 0.00 0.00 0.03 21 6 -0.05 -0.01 -0.01 0.08 0.09 -0.03 -0.02 0.02 0.00 22 16 0.01 0.02 0.02 0.02 -0.02 -0.07 0.01 0.00 -0.01 23 6 -0.05 -0.01 -0.03 0.07 0.03 0.05 -0.02 -0.02 -0.01 24 1 -0.09 0.01 0.01 0.19 0.32 -0.32 -0.05 0.07 -0.02 25 6 -0.03 -0.03 -0.01 0.05 -0.02 0.07 -0.03 -0.04 0.03 26 6 -0.02 0.02 -0.01 0.02 -0.01 0.03 -0.04 0.20 0.01 27 6 0.02 0.03 -0.02 -0.06 -0.01 0.04 0.04 -0.17 -0.03 28 16 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.00 -0.01 0.01 29 6 0.04 -0.04 0.00 -0.07 -0.01 -0.02 -0.04 0.25 0.03 30 1 0.03 0.06 -0.01 -0.08 -0.01 0.03 0.14 -0.70 -0.10 31 6 0.02 0.03 0.00 -0.04 -0.01 0.01 0.03 -0.12 -0.02 32 1 0.00 0.08 -0.03 -0.02 -0.02 0.10 0.04 -0.18 -0.04 33 6 -0.02 -0.04 -0.01 0.05 0.08 0.03 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.03 0.04 0.03 -0.10 -0.09 0.00 0.01 0.01 36 1 -0.10 -0.07 -0.02 0.23 0.14 0.04 -0.02 -0.01 0.00 37 1 0.03 -0.01 0.06 -0.07 0.02 -0.13 0.00 0.00 -0.01 38 1 -0.02 0.04 -0.03 0.03 -0.08 0.06 -0.01 -0.01 0.00 39 1 0.00 0.04 0.00 -0.01 -0.10 0.00 0.00 -0.01 0.01 40 6 0.00 0.00 -0.01 -0.02 0.01 0.05 0.02 -0.01 -0.03 41 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 0.00 0.01 0.07 -0.01 -0.01 -0.08 0.01 0.00 0.03 43 1 0.08 -0.01 -0.03 -0.13 0.02 0.08 0.06 -0.01 -0.04 44 1 -0.01 -0.01 0.01 0.03 0.05 -0.04 -0.02 -0.04 0.03 45 1 0.02 0.02 0.00 -0.02 -0.07 0.00 0.00 0.03 0.01 46 1 0.00 0.00 0.02 0.00 -0.02 -0.04 0.00 0.02 0.02 47 6 0.01 -0.01 0.05 -0.01 0.01 -0.12 -0.01 0.05 0.01 48 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.01 0.10 -0.01 0.02 -0.10 0.04 -0.12 -0.31 50 1 0.00 0.03 0.00 0.00 0.01 -0.11 0.01 -0.20 0.28 51 1 0.07 0.02 -0.04 -0.16 -0.04 0.09 0.01 -0.01 -0.01 52 1 -0.04 0.01 -0.04 0.11 0.01 0.07 -0.07 -0.08 0.03 53 1 -0.06 0.00 -0.02 0.10 0.02 0.07 0.08 -0.04 -0.05 54 6 0.06 -0.01 -0.11 0.02 0.01 -0.03 0.00 0.00 0.00 55 6 0.03 -0.07 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 56 16 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 57 6 0.04 0.04 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 58 6 0.01 0.06 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 59 1 0.11 0.11 0.01 -0.01 0.00 0.05 0.00 0.01 -0.01 60 1 0.02 0.09 -0.07 0.00 0.01 -0.02 0.00 0.00 0.00 61 6 -0.06 -0.13 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 62 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.15 -0.19 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 64 1 -0.07 -0.03 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 65 1 0.10 -0.01 -0.17 0.01 0.00 -0.02 0.00 0.00 0.00 66 1 -0.01 0.10 0.03 0.00 0.02 0.01 0.00 0.00 0.00 67 1 -0.02 0.08 0.06 0.00 0.02 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 651.9081 658.9152 675.3597 Red. masses -- 3.0645 3.8209 3.3440 Frc consts -- 0.7673 0.9774 0.8986 IR Inten -- 12.0523 17.4805 10.5019 Raman Activ -- 41.6072 11.7306 10.3176 Depolar (P) -- 0.3736 0.3180 0.4399 Depolar (U) -- 0.5440 0.4825 0.6110 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.05 0.01 0.01 -0.01 0.03 -0.01 -0.01 2 6 0.03 0.03 0.01 0.03 0.05 0.01 0.02 -0.01 -0.01 3 6 0.01 0.07 -0.06 0.03 0.02 -0.02 0.00 0.08 -0.07 4 6 -0.03 0.06 -0.06 0.00 0.01 0.00 -0.03 0.04 -0.09 5 16 -0.04 -0.04 0.04 -0.01 -0.02 0.01 -0.02 -0.04 0.04 6 1 0.00 0.04 -0.11 0.06 -0.04 -0.05 -0.04 0.16 -0.02 7 6 0.03 -0.01 0.04 0.00 0.00 -0.02 0.03 -0.01 0.04 8 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 9 1 0.04 -0.02 0.04 -0.04 -0.02 -0.04 0.05 0.00 0.05 10 1 0.04 -0.03 0.04 0.00 -0.02 0.05 0.04 -0.01 0.01 11 1 0.00 -0.07 -0.03 0.00 0.03 0.03 0.00 -0.08 -0.05 12 1 -0.01 0.02 0.00 0.00 -0.02 0.02 -0.01 0.04 -0.02 13 1 -0.01 0.00 -0.01 0.01 -0.04 0.00 -0.02 0.03 -0.01 14 6 0.02 0.04 0.02 0.01 -0.03 0.04 0.01 0.05 0.00 15 6 0.00 0.05 0.02 -0.03 -0.03 -0.04 -0.02 0.06 0.02 16 16 0.01 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 17 6 -0.02 0.01 -0.06 0.00 0.00 0.17 -0.03 0.01 -0.07 18 1 0.01 0.06 0.04 -0.11 -0.06 -0.31 0.01 0.07 0.10 19 6 -0.02 0.01 0.03 0.00 -0.01 -0.08 -0.01 0.01 0.05 20 6 -0.01 0.04 0.02 0.00 -0.11 -0.02 0.00 0.01 0.02 21 6 0.00 0.02 0.05 0.01 -0.02 -0.12 0.02 0.04 0.00 22 16 -0.02 -0.02 -0.02 0.03 0.04 0.05 -0.02 -0.01 -0.01 23 6 0.01 0.05 -0.03 -0.02 -0.17 0.13 0.02 -0.07 0.07 24 1 -0.01 -0.05 0.12 0.08 0.23 -0.39 0.03 0.13 -0.08 25 6 0.02 -0.01 0.02 -0.02 0.06 -0.09 0.01 0.03 -0.04 26 6 0.01 0.00 0.04 -0.01 0.00 -0.14 0.01 -0.01 -0.05 27 6 -0.01 0.00 0.05 0.01 0.01 -0.15 0.00 0.00 -0.05 28 16 0.01 0.01 -0.03 -0.05 -0.02 0.09 -0.02 -0.01 0.03 29 6 -0.01 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.06 -0.05 0.04 -0.19 -0.04 0.05 -0.07 31 6 -0.01 0.00 0.01 0.04 0.00 -0.02 0.01 0.00 0.00 32 1 0.00 -0.01 0.04 0.00 0.01 -0.13 0.00 -0.02 -0.04 33 6 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 34 6 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.01 35 1 -0.01 0.00 0.03 -0.03 -0.07 -0.12 0.00 -0.01 0.03 36 1 -0.04 -0.04 0.01 0.13 0.08 -0.02 -0.03 -0.03 0.01 37 1 0.00 -0.01 0.00 0.05 0.00 0.07 -0.01 -0.01 -0.01 38 1 -0.01 -0.02 0.01 0.05 0.06 -0.03 -0.01 -0.03 0.02 39 1 0.00 -0.01 0.02 0.01 0.07 -0.11 0.00 -0.03 0.03 40 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.03 -0.01 -0.02 41 6 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 0.01 0.00 42 1 0.01 -0.02 0.01 0.00 0.07 -0.11 0.03 0.01 -0.08 43 1 0.04 -0.03 -0.02 -0.15 0.08 0.07 -0.05 0.03 0.01 44 1 0.00 -0.01 -0.01 -0.04 -0.03 0.05 -0.03 -0.06 0.04 45 1 0.01 -0.02 0.00 -0.05 0.08 0.02 -0.04 0.04 0.02 46 1 0.00 -0.03 0.00 -0.02 0.14 -0.02 -0.01 0.09 -0.01 47 6 0.00 0.00 -0.03 0.01 0.00 0.07 0.00 0.00 0.02 48 6 -0.01 0.00 0.00 0.03 0.00 0.01 0.01 0.00 0.00 49 1 -0.01 0.01 -0.02 0.02 -0.01 0.05 0.01 0.00 0.02 50 1 0.00 0.00 -0.03 0.01 -0.01 0.08 0.01 0.00 0.02 51 1 -0.04 -0.01 0.02 0.12 0.02 -0.04 0.03 0.01 -0.01 52 1 0.01 0.00 0.01 -0.03 0.00 -0.03 0.00 0.00 -0.01 53 1 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.00 0.00 -0.01 54 6 -0.02 0.04 -0.13 0.00 0.02 -0.06 -0.07 -0.01 0.07 55 6 -0.08 0.01 0.21 -0.03 0.01 0.09 -0.04 0.00 -0.08 56 16 0.03 -0.06 0.00 0.01 -0.02 0.00 0.08 -0.08 0.01 57 6 -0.03 0.08 -0.04 -0.02 0.02 -0.01 -0.05 0.16 -0.02 58 6 0.00 0.05 0.13 -0.01 0.00 0.05 0.05 0.16 -0.05 59 1 0.08 0.12 -0.61 0.03 0.03 -0.29 -0.11 0.15 0.41 60 1 0.14 0.14 -0.51 0.07 0.04 -0.28 -0.12 0.12 0.59 61 6 0.02 0.01 -0.01 0.02 0.02 0.00 -0.07 -0.11 0.01 62 6 0.01 -0.02 -0.04 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 63 1 -0.05 -0.08 -0.06 0.00 -0.01 -0.03 -0.03 -0.07 0.02 64 1 0.02 0.00 -0.09 0.02 0.01 -0.03 -0.07 -0.12 0.04 65 1 -0.05 -0.03 0.08 -0.04 -0.01 0.06 0.11 -0.01 -0.20 66 1 0.02 -0.10 -0.11 0.01 -0.05 -0.05 -0.01 0.10 0.11 67 1 -0.01 -0.09 -0.08 -0.01 -0.05 -0.04 0.03 0.09 0.05 64 65 66 A A A Frequencies -- 678.3581 688.7409 705.2921 Red. masses -- 3.9308 4.1215 4.5429 Frc consts -- 1.0657 1.1519 1.3315 IR Inten -- 1.7785 1.1838 1.9023 Raman Activ -- 57.6245 182.2028 19.9003 Depolar (P) -- 0.2886 0.2798 0.3315 Depolar (U) -- 0.4480 0.4372 0.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.04 -0.12 -0.21 0.01 -0.02 -0.01 2 6 0.01 0.12 0.07 -0.05 0.29 0.23 -0.03 -0.06 -0.01 3 6 0.03 0.02 -0.06 0.01 -0.04 -0.08 -0.06 0.08 -0.07 4 6 -0.02 0.02 -0.03 0.00 0.03 0.03 0.00 0.10 -0.06 5 16 -0.01 -0.03 0.03 0.00 -0.02 0.03 -0.03 -0.04 0.03 6 1 0.06 -0.09 -0.16 0.07 -0.41 -0.46 -0.19 0.15 -0.13 7 6 -0.01 0.00 -0.02 -0.06 0.01 -0.07 0.03 -0.02 0.07 8 6 0.00 -0.03 -0.01 0.01 -0.06 -0.02 0.01 -0.01 0.01 9 1 0.01 -0.05 -0.01 0.11 -0.09 0.01 0.15 0.05 0.14 10 1 0.01 -0.04 0.01 0.00 -0.10 -0.12 0.05 0.00 -0.11 11 1 0.01 0.06 0.06 0.03 0.20 0.18 0.01 -0.13 -0.10 12 1 0.03 -0.08 0.02 0.10 -0.26 0.02 0.00 0.04 -0.07 13 1 0.04 -0.09 0.01 0.13 -0.19 0.05 -0.01 0.12 -0.01 14 6 0.03 -0.03 0.06 0.04 0.00 0.05 -0.02 0.20 -0.01 15 6 0.00 -0.05 -0.06 0.01 0.01 0.03 -0.02 0.21 -0.02 16 16 -0.01 0.04 0.00 -0.02 0.00 0.00 0.08 -0.09 -0.01 17 6 0.04 -0.03 0.24 -0.01 0.01 -0.10 0.01 -0.02 0.15 18 1 -0.08 -0.05 -0.50 -0.01 -0.01 0.01 0.08 0.33 -0.24 19 6 -0.01 -0.03 -0.16 0.00 0.01 0.06 -0.05 -0.02 -0.10 20 6 -0.01 -0.05 -0.04 0.00 0.05 0.03 -0.02 0.00 0.05 21 6 -0.04 -0.08 -0.02 0.02 0.05 0.04 -0.01 0.03 0.02 22 16 0.04 0.02 0.03 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 23 6 -0.03 0.12 -0.11 0.01 -0.04 0.04 -0.01 -0.05 0.04 24 1 -0.03 -0.21 0.08 0.00 0.09 0.03 -0.02 0.17 -0.08 25 6 -0.02 -0.05 0.06 0.01 0.02 -0.02 0.01 0.03 -0.04 26 6 -0.02 0.03 0.09 0.01 -0.01 -0.03 0.00 -0.01 0.04 27 6 0.00 -0.01 0.09 0.00 0.00 -0.02 0.00 -0.01 0.05 28 16 0.03 0.01 -0.05 -0.01 0.00 0.01 0.01 0.00 -0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.07 -0.09 0.12 -0.03 0.04 -0.03 0.03 0.00 0.07 31 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.00 0.04 0.07 0.00 -0.03 -0.02 0.01 -0.03 0.02 33 6 -0.05 -0.03 -0.01 0.02 0.01 0.00 -0.07 -0.08 -0.02 34 6 -0.01 0.02 -0.04 0.00 -0.01 0.01 -0.02 -0.01 -0.01 35 1 -0.04 -0.05 -0.12 0.02 0.03 0.06 -0.07 -0.02 -0.02 36 1 0.09 0.08 -0.05 -0.05 -0.04 0.02 -0.08 -0.03 -0.07 37 1 0.08 0.00 0.14 -0.03 0.00 -0.05 0.10 -0.03 0.21 38 1 0.06 0.11 -0.08 -0.03 -0.04 0.03 0.02 0.12 -0.09 39 1 0.01 0.13 -0.14 0.00 -0.05 0.06 0.01 0.13 -0.09 40 6 -0.06 0.02 0.04 0.03 -0.01 -0.02 0.02 -0.01 -0.02 41 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 42 1 -0.05 -0.02 0.14 0.03 0.00 -0.05 0.02 0.01 0.00 43 1 0.09 -0.04 -0.02 -0.01 0.01 -0.01 0.02 0.02 -0.02 44 1 0.06 0.11 -0.08 -0.03 -0.06 0.04 -0.03 -0.06 0.04 45 1 0.06 -0.07 -0.03 -0.02 0.03 0.01 -0.01 0.06 0.01 46 1 0.02 -0.15 0.01 -0.01 0.06 0.00 -0.01 0.06 0.01 47 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 48 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 50 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 -0.06 -0.01 0.02 0.01 0.00 0.00 -0.02 0.00 0.00 52 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.04 0.00 0.03 0.01 -0.02 0.04 0.02 -0.01 0.03 55 6 -0.02 0.00 -0.03 0.03 -0.01 0.00 0.07 -0.02 0.05 56 16 0.04 -0.04 0.01 -0.03 0.04 0.00 -0.06 0.07 -0.01 57 6 -0.03 0.08 -0.01 0.04 -0.06 0.00 0.11 -0.12 -0.02 58 6 0.02 0.08 -0.02 -0.01 -0.05 -0.03 0.01 -0.11 -0.04 59 1 -0.06 0.07 0.18 0.02 -0.07 0.09 0.07 -0.15 0.12 60 1 -0.06 0.06 0.27 -0.04 -0.08 0.13 -0.07 -0.14 0.29 61 6 -0.03 -0.05 0.00 0.02 0.02 0.00 0.04 0.03 0.01 62 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 63 1 -0.01 -0.03 0.01 -0.01 0.01 0.00 -0.08 -0.03 0.01 64 1 -0.03 -0.06 0.02 0.02 0.06 -0.01 0.03 0.12 -0.07 65 1 0.05 -0.01 -0.08 -0.02 0.01 0.04 -0.05 0.01 0.06 66 1 0.00 0.04 0.05 0.00 -0.01 -0.02 0.00 -0.03 -0.09 67 1 0.02 0.03 0.02 -0.01 0.00 0.01 -0.05 -0.01 0.02 67 68 69 A A A Frequencies -- 710.0791 716.4960 721.1807 Red. masses -- 4.6849 5.2155 6.2427 Frc consts -- 1.3918 1.5775 1.9130 IR Inten -- 0.5004 2.2033 1.2140 Raman Activ -- 5.3210 12.0380 102.2264 Depolar (P) -- 0.1873 0.4752 0.1069 Depolar (U) -- 0.3155 0.6443 0.1932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 -0.02 -0.04 -0.01 -0.05 -0.09 2 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.05 0.05 0.07 3 6 0.00 -0.05 0.05 -0.06 -0.15 0.12 -0.05 -0.13 0.09 4 6 -0.01 -0.05 0.03 -0.03 -0.14 0.08 -0.02 -0.11 0.06 5 16 0.02 0.03 -0.02 0.07 0.07 -0.05 0.06 0.06 -0.04 6 1 0.04 -0.06 0.08 0.03 -0.18 0.18 0.02 -0.20 0.08 7 6 -0.01 0.01 -0.02 -0.03 0.00 -0.02 -0.04 0.00 -0.02 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 9 1 -0.03 -0.01 -0.03 0.01 -0.01 0.00 0.05 -0.01 0.03 10 1 -0.02 0.00 0.01 -0.02 0.00 -0.04 -0.01 -0.02 -0.08 11 1 0.00 0.03 0.02 0.01 0.05 0.03 0.02 0.07 0.05 12 1 0.00 -0.01 0.01 0.02 -0.06 -0.01 0.04 -0.10 -0.02 13 1 0.00 -0.02 0.00 0.02 -0.01 0.01 0.04 -0.02 0.02 14 6 0.01 -0.04 -0.01 -0.02 0.10 -0.02 -0.04 0.19 0.00 15 6 0.05 -0.05 -0.01 0.03 0.10 -0.03 -0.10 0.25 0.03 16 16 -0.02 0.03 0.01 0.03 -0.03 0.00 0.09 -0.11 -0.02 17 6 0.03 -0.02 0.02 0.05 -0.03 0.15 -0.07 0.03 -0.08 18 1 0.04 -0.05 -0.05 0.10 0.19 -0.25 0.01 0.32 0.17 19 6 0.01 0.00 -0.03 -0.03 -0.02 -0.14 -0.02 -0.01 0.12 20 6 0.00 0.05 0.04 0.02 0.11 0.13 -0.05 -0.16 -0.14 21 6 -0.07 0.06 -0.01 0.06 0.14 0.17 -0.05 -0.16 -0.18 22 16 -0.02 -0.01 0.00 -0.06 -0.06 -0.07 0.08 0.07 0.08 23 6 -0.07 -0.23 0.14 0.04 0.04 -0.01 -0.02 0.00 -0.01 24 1 -0.14 0.40 -0.22 -0.03 0.18 0.23 0.09 -0.24 -0.27 25 6 0.02 0.15 -0.18 0.03 -0.05 0.03 -0.03 0.02 0.00 26 6 0.00 -0.03 0.20 0.02 0.00 -0.09 -0.02 0.01 0.05 27 6 0.01 -0.04 0.23 0.00 0.01 -0.10 0.00 0.00 0.05 28 16 0.04 0.02 -0.11 -0.02 -0.01 0.05 0.02 0.01 -0.03 29 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.15 0.02 0.34 -0.08 0.03 -0.15 0.05 -0.03 0.08 31 6 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 32 1 0.04 -0.14 0.09 0.00 -0.06 -0.05 -0.02 0.14 0.04 33 6 0.00 -0.02 -0.01 -0.05 -0.07 -0.02 -0.01 0.00 0.00 34 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.02 35 1 0.00 0.03 0.02 -0.04 0.03 0.00 -0.02 -0.03 0.04 36 1 -0.04 -0.01 -0.02 -0.09 -0.02 -0.08 -0.04 -0.04 0.02 37 1 0.01 0.00 0.04 0.08 -0.02 0.20 -0.02 -0.01 -0.02 38 1 -0.01 0.03 -0.03 0.01 0.13 -0.10 0.00 -0.04 0.04 39 1 0.00 0.02 0.01 0.01 0.12 -0.06 0.00 -0.03 0.02 40 6 0.06 -0.04 -0.09 0.02 -0.01 -0.02 -0.03 0.02 0.04 41 6 0.02 0.03 -0.02 0.00 -0.02 0.00 -0.01 0.01 0.00 42 1 0.05 0.06 -0.01 0.03 -0.03 0.02 -0.03 0.02 -0.04 43 1 0.06 0.08 -0.07 0.07 -0.02 -0.03 -0.10 0.00 0.06 44 1 -0.09 -0.22 0.17 0.00 -0.03 0.01 0.02 0.08 -0.05 45 1 -0.05 0.23 0.04 0.01 0.00 0.00 -0.01 -0.05 -0.01 46 1 -0.03 0.21 0.06 0.00 0.00 0.01 0.00 -0.03 -0.03 47 6 -0.01 0.00 -0.05 0.00 -0.01 0.02 0.00 0.01 -0.01 48 6 -0.04 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 49 1 -0.03 0.01 -0.05 0.00 0.01 0.04 0.01 -0.01 -0.04 50 1 -0.02 0.01 -0.05 0.01 0.01 0.00 -0.02 -0.02 0.02 51 1 -0.08 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.01 0.00 52 1 -0.02 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.02 0.01 53 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 54 6 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.02 0.01 55 6 -0.02 0.01 -0.03 -0.03 0.02 -0.08 -0.01 0.01 -0.07 56 16 0.02 -0.02 0.00 0.05 -0.03 0.00 0.04 -0.02 0.00 57 6 -0.04 0.04 0.01 -0.07 0.07 0.04 -0.05 0.05 0.04 58 6 -0.01 0.04 0.02 -0.01 0.06 0.05 -0.01 0.04 0.04 59 1 -0.02 0.05 -0.06 -0.03 0.10 -0.13 -0.01 0.08 -0.10 60 1 0.04 0.05 -0.16 0.10 0.11 -0.41 0.09 0.08 -0.36 61 6 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 62 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 63 1 0.03 0.02 0.00 0.07 0.05 0.00 0.06 0.04 0.00 64 1 -0.01 -0.04 0.03 -0.03 -0.08 0.07 -0.02 -0.06 0.06 65 1 0.02 0.00 -0.02 0.05 0.00 -0.05 0.04 0.00 -0.04 66 1 0.00 0.01 0.04 -0.01 0.04 0.09 -0.01 0.03 0.07 67 1 0.02 0.01 0.00 0.04 0.02 0.00 0.03 0.02 0.00 70 71 72 A A A Frequencies -- 736.5262 742.7630 786.7015 Red. masses -- 1.1943 2.2534 1.2899 Frc consts -- 0.3817 0.7325 0.4703 IR Inten -- 23.9581 20.5780 2.2546 Raman Activ -- 1.8551 5.6396 7.0227 Depolar (P) -- 0.2433 0.6583 0.5598 Depolar (U) -- 0.3914 0.7940 0.7177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 -0.07 0.08 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.05 0.06 0.04 0.01 0.00 5 16 0.00 0.00 0.00 0.02 0.03 -0.03 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.05 -0.14 0.06 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.06 -0.02 -0.04 0.06 0.07 0.05 10 1 0.00 0.00 0.00 -0.02 0.01 0.05 0.01 -0.04 -0.11 11 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 0.03 -0.01 12 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.08 -0.05 13 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.03 0.09 0.02 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 -0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.16 0.88 0.09 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 36 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.13 -0.07 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.09 -0.15 0.15 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.12 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.15 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.02 0.03 -0.12 0.04 0.03 0.00 55 6 0.00 0.00 0.00 -0.07 0.00 0.20 -0.01 0.00 0.04 56 16 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 -0.01 57 6 0.00 0.00 0.00 -0.02 0.03 -0.12 0.04 -0.01 0.00 58 6 0.00 0.00 0.00 0.00 0.01 -0.07 0.04 0.00 0.01 59 1 0.00 0.00 0.00 -0.11 -0.03 0.18 0.05 0.00 0.00 60 1 0.00 0.00 0.00 -0.21 -0.10 0.81 0.02 0.02 0.05 61 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.09 0.02 -0.04 62 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.03 0.00 -0.03 63 1 0.00 0.00 0.00 -0.04 -0.07 -0.06 0.43 0.05 -0.24 64 1 0.00 0.00 0.00 0.03 0.02 -0.08 -0.07 -0.25 0.43 65 1 0.00 0.00 0.00 -0.09 -0.01 0.15 0.16 -0.07 0.07 66 1 0.00 0.00 0.00 0.02 -0.11 -0.12 -0.02 0.03 0.43 67 1 0.00 0.00 0.00 -0.02 -0.10 -0.09 0.31 -0.14 -0.29 73 74 75 A A A Frequencies -- 788.2476 791.0555 793.8654 Red. masses -- 1.2605 1.2800 1.2843 Frc consts -- 0.4614 0.4719 0.4769 IR Inten -- 6.7954 0.2207 3.2245 Raman Activ -- 17.3868 7.3179 7.0567 Depolar (P) -- 0.3780 0.2286 0.2539 Depolar (U) -- 0.5486 0.3721 0.4050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 0.00 4 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.00 5 16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 1 -0.02 0.01 -0.01 -0.04 0.00 -0.02 -0.07 0.00 -0.02 7 6 0.03 0.01 -0.01 0.05 0.01 -0.02 0.07 0.02 -0.02 8 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.01 9 1 -0.10 -0.11 -0.09 -0.15 -0.18 -0.13 -0.21 -0.26 -0.17 10 1 -0.03 0.07 0.16 -0.04 0.10 0.25 -0.06 0.15 0.35 11 1 -0.05 -0.02 0.03 -0.09 -0.04 0.04 -0.12 -0.07 0.05 12 1 -0.06 0.11 0.09 -0.10 0.17 0.13 -0.14 0.26 0.19 13 1 -0.04 -0.14 -0.03 -0.06 -0.22 -0.05 -0.09 -0.32 -0.08 14 6 -0.02 -0.01 0.01 -0.03 0.01 0.01 -0.02 0.02 0.00 15 6 -0.03 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 16 16 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 18 1 -0.06 -0.02 -0.04 -0.02 0.01 0.00 0.07 0.04 -0.01 19 6 -0.05 -0.01 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 20 6 -0.04 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.01 0.01 21 6 -0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 22 16 0.02 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 23 6 0.00 0.02 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.01 24 1 -0.02 -0.02 0.01 0.07 -0.01 -0.04 -0.05 0.01 0.03 25 6 -0.01 0.00 0.01 0.05 -0.01 -0.01 -0.03 0.00 0.00 26 6 -0.01 0.00 0.00 0.04 0.01 -0.01 -0.03 -0.01 0.01 27 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 30 1 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.02 0.01 0.02 31 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 32 1 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 33 6 0.08 -0.03 -0.03 0.02 0.00 -0.01 -0.04 0.02 0.02 34 6 0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.02 0.01 0.01 35 1 0.08 0.17 0.39 0.02 0.04 0.10 -0.04 -0.08 -0.24 36 1 -0.35 0.04 -0.22 -0.08 0.01 -0.05 0.21 -0.03 0.14 37 1 -0.13 0.07 0.06 -0.04 0.03 -0.01 0.08 -0.05 -0.04 38 1 -0.22 0.18 -0.24 -0.06 0.04 -0.06 0.14 -0.11 0.15 39 1 -0.01 -0.06 0.37 0.00 -0.02 0.10 0.00 0.04 -0.23 40 6 0.05 0.00 0.02 -0.08 0.00 -0.04 0.03 0.00 0.02 41 6 0.01 -0.01 0.01 -0.03 0.01 -0.02 0.01 0.00 0.01 42 1 0.03 0.09 -0.21 -0.04 -0.18 0.37 0.01 0.09 -0.16 43 1 -0.17 -0.11 0.07 0.32 0.22 -0.14 -0.14 -0.10 0.06 44 1 -0.07 -0.03 -0.04 0.13 0.02 0.09 -0.06 0.00 -0.04 45 1 -0.11 -0.17 0.02 0.19 0.31 -0.04 -0.08 -0.15 0.02 46 1 -0.02 0.17 -0.11 0.04 -0.30 0.21 -0.02 0.14 -0.10 47 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 50 1 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 51 1 0.01 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 -0.01 52 1 -0.01 0.00 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 53 1 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 57 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 58 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 59 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 60 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 61 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 63 1 0.03 0.00 -0.02 0.04 0.00 -0.02 0.06 0.00 -0.04 64 1 -0.01 -0.02 0.03 -0.01 -0.02 0.04 -0.02 -0.04 0.07 65 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.04 -0.01 -0.01 66 1 0.00 0.01 0.03 0.00 0.01 0.04 0.00 0.01 0.08 67 1 0.02 -0.01 -0.02 0.03 -0.01 -0.02 0.05 -0.02 -0.04 76 77 78 A A A Frequencies -- 799.4160 825.0409 838.5179 Red. masses -- 1.2512 5.0419 5.7436 Frc consts -- 0.4711 2.0221 2.3794 IR Inten -- 3.3413 24.9460 9.4985 Raman Activ -- 1.7771 3.6199 10.5989 Depolar (P) -- 0.3993 0.1980 0.3779 Depolar (U) -- 0.5708 0.3306 0.5485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.02 0.00 -0.15 0.04 -0.06 2 6 0.00 0.00 0.00 -0.02 -0.03 0.03 0.02 0.02 0.01 3 6 0.00 0.00 0.00 0.04 0.03 0.00 0.08 -0.01 -0.01 4 6 0.00 0.00 0.00 0.17 0.06 -0.03 0.06 0.01 -0.01 5 16 0.00 0.00 0.00 -0.03 -0.02 0.01 0.02 -0.02 0.02 6 1 0.00 0.00 0.00 -0.10 0.01 -0.16 0.09 0.08 0.10 7 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 9 1 0.00 0.00 0.00 -0.05 -0.07 -0.06 0.02 0.09 0.03 10 1 0.00 0.00 0.00 -0.04 0.05 0.02 0.03 -0.09 -0.06 11 1 0.00 0.00 0.00 -0.03 0.07 0.06 0.05 0.03 -0.01 12 1 0.00 0.00 0.00 -0.02 0.04 0.06 0.05 -0.12 -0.06 13 1 0.00 0.00 0.00 0.00 -0.08 0.00 0.04 0.11 0.03 14 6 0.00 0.00 0.00 -0.09 0.03 0.02 -0.17 0.03 0.04 15 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.12 -0.01 0.04 16 16 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.04 0.00 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 18 1 0.00 0.00 0.00 0.06 0.07 0.03 -0.09 0.03 -0.07 19 6 0.00 0.00 0.00 0.04 -0.01 -0.01 0.21 0.10 -0.04 20 6 0.00 0.00 0.00 0.05 0.01 0.01 0.25 0.01 0.06 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.12 -0.04 0.01 22 16 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.03 23 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.03 -0.04 24 1 0.01 -0.01 0.00 -0.03 0.01 0.04 0.02 0.13 -0.02 25 6 -0.02 0.00 0.02 -0.02 0.00 -0.01 -0.20 0.06 0.02 26 6 -0.01 0.02 0.00 -0.03 -0.01 0.01 -0.24 -0.06 0.07 27 6 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.06 -0.03 -0.01 28 16 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.01 0.00 29 6 0.01 -0.08 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.07 30 1 -0.05 0.28 0.03 0.02 -0.01 0.02 0.11 0.11 0.14 31 6 -0.01 0.06 0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 32 1 0.06 -0.34 -0.03 0.00 0.01 -0.02 -0.04 0.10 -0.18 33 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.00 -0.01 34 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 0.01 0.13 36 1 0.00 0.00 0.00 0.03 0.00 0.02 -0.07 0.05 -0.09 37 1 0.00 0.00 0.00 -0.01 0.01 -0.05 -0.08 0.05 -0.01 38 1 0.00 0.00 0.00 0.01 -0.02 0.02 -0.10 0.06 -0.10 39 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.06 0.19 40 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.01 0.02 41 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 42 1 0.00 -0.02 0.04 -0.01 0.01 0.00 -0.04 -0.05 0.09 43 1 0.04 0.02 -0.02 -0.02 -0.01 0.01 0.02 0.05 0.00 44 1 0.01 -0.01 0.02 0.00 0.03 -0.02 0.07 0.11 -0.03 45 1 0.02 0.04 0.00 0.00 -0.02 0.00 0.07 0.05 -0.03 46 1 0.00 -0.04 0.03 0.00 0.01 -0.01 0.02 -0.13 0.04 47 6 -0.01 0.08 0.01 0.00 0.00 0.01 0.00 -0.02 0.08 48 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.05 0.00 0.03 49 1 0.34 -0.10 -0.25 0.00 0.00 0.01 -0.07 -0.01 0.07 50 1 -0.28 -0.27 0.21 0.00 0.00 0.01 -0.01 0.01 0.05 51 1 0.04 -0.18 -0.02 0.03 0.00 -0.01 0.26 0.07 -0.08 52 1 -0.34 -0.23 0.05 -0.01 0.00 -0.01 -0.04 0.03 -0.07 53 1 0.40 -0.08 -0.09 -0.01 0.00 -0.01 -0.11 -0.01 -0.06 54 6 0.00 0.00 0.00 0.12 -0.01 0.05 0.04 0.07 0.02 55 6 0.00 0.00 0.00 0.07 -0.08 0.00 -0.03 0.03 -0.01 56 16 0.00 0.00 0.00 0.12 -0.03 0.02 -0.04 -0.01 -0.01 57 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.03 0.02 0.00 58 6 0.00 0.00 0.00 -0.45 0.04 -0.10 0.11 0.00 0.02 59 1 0.00 0.00 0.00 0.22 0.30 0.01 -0.12 -0.08 -0.04 60 1 0.00 0.00 0.00 -0.51 0.13 -0.13 0.14 -0.04 0.02 61 6 0.00 0.00 0.00 0.02 0.06 -0.03 0.00 -0.03 0.02 62 6 0.00 0.00 0.00 -0.02 0.04 0.03 0.02 -0.02 -0.01 63 1 0.00 0.00 0.00 0.14 0.03 -0.11 -0.09 0.01 0.09 64 1 0.00 0.00 0.00 0.03 0.06 0.11 0.00 -0.02 -0.08 65 1 0.00 0.00 0.00 -0.04 0.01 0.21 -0.01 0.00 -0.11 66 1 0.00 0.00 0.00 -0.01 -0.04 0.12 0.01 0.01 -0.12 67 1 0.00 0.00 0.00 0.07 -0.09 -0.10 -0.07 0.06 0.09 79 80 81 A A A Frequencies -- 846.1023 849.0899 851.9727 Red. masses -- 3.6019 2.8535 2.4735 Frc consts -- 1.5192 1.2121 1.0578 IR Inten -- 0.7134 5.5051 10.1098 Raman Activ -- 2.3087 3.0434 90.9609 Depolar (P) -- 0.5479 0.5102 0.2644 Depolar (U) -- 0.7080 0.6757 0.4182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.04 -0.02 -0.02 0.00 0.13 -0.09 0.06 2 6 0.00 0.01 0.04 -0.01 0.00 0.04 -0.02 -0.02 0.06 3 6 0.07 -0.05 -0.02 0.02 -0.06 -0.02 -0.02 -0.05 -0.01 4 6 0.13 0.03 -0.02 0.11 0.03 -0.01 0.09 0.02 -0.01 5 16 0.00 -0.01 0.02 -0.02 0.00 0.00 -0.06 0.02 -0.02 6 1 -0.01 0.23 0.23 -0.07 0.23 0.23 -0.12 0.16 0.13 7 6 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.06 8 6 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.05 -0.01 9 1 0.01 0.01 0.01 0.00 -0.05 -0.02 -0.02 -0.14 -0.07 10 1 0.00 -0.04 -0.04 -0.02 0.01 -0.02 -0.05 0.06 0.00 11 1 0.02 0.08 0.03 -0.01 0.09 0.06 -0.06 0.17 0.13 12 1 0.03 -0.08 -0.02 0.01 -0.02 0.03 -0.03 0.06 0.11 13 1 0.04 0.02 0.02 0.02 -0.05 0.01 0.01 -0.17 0.00 14 6 -0.14 0.03 0.03 -0.03 0.01 0.00 0.11 -0.01 0.01 15 6 -0.02 -0.02 0.02 0.04 0.00 -0.01 -0.02 0.04 -0.12 16 16 0.03 0.00 -0.01 0.04 0.03 -0.01 -0.04 -0.01 0.01 17 6 0.01 -0.04 -0.01 0.02 -0.04 0.00 0.00 0.04 0.05 18 1 0.05 0.06 -0.10 0.10 0.05 -0.03 0.08 0.00 0.69 19 6 0.02 -0.03 -0.01 -0.13 -0.12 0.02 0.04 0.06 -0.01 20 6 0.04 0.01 0.01 -0.13 -0.01 -0.02 0.03 0.01 0.00 21 6 -0.05 0.01 -0.02 0.00 0.08 -0.02 0.00 -0.05 0.03 22 16 -0.05 0.02 0.02 0.05 -0.02 -0.01 0.00 0.00 0.00 23 6 -0.02 -0.03 -0.03 0.01 0.01 0.06 0.00 0.02 -0.02 24 1 -0.13 -0.01 0.08 0.04 -0.34 0.28 0.04 0.24 -0.24 25 6 0.13 -0.08 -0.08 -0.05 0.06 0.05 -0.01 0.00 0.00 26 6 0.14 0.02 -0.03 -0.04 0.00 0.01 -0.01 -0.01 0.00 27 6 0.02 0.08 0.03 0.01 -0.08 -0.02 -0.01 0.01 0.00 28 16 -0.06 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 29 6 0.01 -0.05 0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 30 1 0.02 -0.45 -0.10 -0.07 0.46 0.06 0.01 -0.06 0.00 31 6 0.05 0.02 0.09 -0.05 -0.02 -0.05 0.00 0.00 0.00 32 1 0.10 -0.08 0.18 -0.08 0.04 -0.10 0.00 0.00 -0.01 33 6 0.02 0.02 0.02 0.01 0.03 0.03 -0.03 -0.03 -0.02 34 6 0.00 0.02 -0.01 -0.02 0.04 -0.02 0.00 -0.03 0.01 35 1 0.02 0.03 -0.02 0.02 0.04 -0.08 -0.03 -0.03 0.00 36 1 0.04 -0.01 0.05 0.08 -0.04 0.11 -0.03 0.05 -0.08 37 1 -0.03 0.02 -0.12 0.00 0.01 -0.14 0.05 -0.03 0.18 38 1 0.01 -0.05 0.04 0.06 -0.09 0.09 -0.01 0.09 -0.07 39 1 -0.01 -0.02 -0.04 -0.01 0.00 -0.14 0.01 0.05 0.03 40 6 0.00 0.00 0.05 0.03 0.00 -0.05 -0.01 0.00 0.01 41 6 0.01 0.04 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 42 1 -0.02 0.09 -0.04 0.03 -0.04 -0.01 -0.01 -0.01 0.01 43 1 -0.08 -0.12 0.06 0.05 0.10 -0.04 0.01 -0.02 0.00 44 1 -0.03 0.11 -0.09 -0.02 -0.17 0.11 0.02 0.04 -0.02 45 1 -0.06 -0.14 0.00 0.01 0.13 0.01 0.01 -0.02 0.00 46 1 0.00 0.13 -0.10 -0.01 -0.02 0.08 0.00 -0.02 -0.01 47 6 0.00 0.02 -0.06 0.00 -0.01 0.02 0.00 0.00 0.00 48 6 -0.04 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 49 1 0.12 0.00 -0.06 -0.10 0.01 0.03 0.01 0.00 0.00 50 1 -0.06 -0.04 -0.03 0.07 0.04 0.01 -0.01 0.00 0.00 51 1 -0.18 -0.09 0.05 0.07 0.06 -0.02 0.01 0.00 0.00 52 1 -0.04 -0.06 0.06 0.06 0.05 -0.03 -0.01 -0.01 0.00 53 1 0.15 -0.01 0.02 -0.12 0.01 0.00 0.01 0.00 -0.01 54 6 0.11 0.13 0.04 0.09 0.11 0.03 0.07 0.09 0.02 55 6 -0.03 0.04 -0.01 -0.01 0.03 0.00 -0.01 0.02 0.00 56 16 -0.04 -0.03 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 57 6 -0.05 0.01 -0.01 -0.04 0.00 -0.01 -0.03 0.00 -0.01 58 6 0.06 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 59 1 -0.11 -0.06 -0.06 -0.07 -0.04 -0.04 -0.05 -0.02 -0.02 60 1 0.07 -0.02 0.01 0.02 0.00 0.01 0.01 0.00 0.01 61 6 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 -0.02 0.02 62 6 0.02 -0.03 -0.02 0.02 -0.02 -0.02 0.01 -0.02 -0.01 63 1 -0.10 0.02 0.11 -0.06 0.01 0.08 -0.04 0.01 0.06 64 1 0.00 -0.03 -0.09 0.00 -0.02 -0.06 0.00 -0.02 -0.04 65 1 0.00 0.00 -0.15 0.01 0.00 -0.11 0.01 0.00 -0.08 66 1 0.02 0.01 -0.15 0.01 0.01 -0.10 0.01 0.01 -0.07 67 1 -0.08 0.07 0.10 -0.06 0.05 0.07 -0.04 0.04 0.05 82 83 84 A A A Frequencies -- 855.2039 860.0619 865.4202 Red. masses -- 3.0747 1.6696 1.9202 Frc consts -- 1.3249 0.7276 0.8473 IR Inten -- 24.5668 22.7652 23.5294 Raman Activ -- 2.3948 17.3890 26.0038 Depolar (P) -- 0.6960 0.4362 0.3727 Depolar (U) -- 0.8208 0.6074 0.5430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.06 0.01 -0.03 2 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.01 3 6 0.00 -0.01 0.00 0.03 0.07 0.05 0.02 0.04 0.04 4 6 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.02 -0.01 -0.02 5 16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 6 1 -0.01 0.02 0.02 0.09 -0.32 -0.35 0.05 -0.20 -0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.01 0.04 0.00 10 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.00 11 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.02 -0.02 12 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.02 13 1 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.04 0.00 14 6 0.00 0.00 0.00 -0.04 0.01 0.05 -0.06 0.01 0.03 15 6 0.00 0.00 0.01 -0.04 -0.01 -0.12 0.00 -0.02 -0.04 16 16 -0.01 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 17 6 0.00 0.01 0.00 0.01 -0.03 0.05 0.02 -0.01 0.01 18 1 -0.01 0.00 -0.06 0.15 0.03 0.68 0.09 0.02 0.19 19 6 0.02 0.02 0.00 -0.01 -0.05 -0.02 0.02 0.01 0.00 20 6 0.01 0.00 0.00 0.01 -0.01 0.02 0.01 0.02 -0.02 21 6 0.01 -0.02 0.01 0.02 0.07 -0.04 -0.06 -0.07 0.05 22 16 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 23 6 0.00 0.02 0.00 0.00 -0.03 0.02 -0.01 0.03 -0.03 24 1 0.02 0.09 -0.09 -0.05 -0.30 0.32 -0.03 0.37 -0.33 25 6 -0.08 0.04 0.05 -0.01 0.00 -0.02 0.07 -0.04 0.00 26 6 -0.04 0.02 0.01 -0.02 -0.01 0.01 0.08 0.07 -0.02 27 6 -0.01 -0.11 -0.05 -0.01 0.01 0.00 0.07 -0.11 0.00 28 16 -0.09 -0.01 -0.05 -0.01 0.00 -0.01 0.01 0.00 0.01 29 6 0.00 0.05 0.03 0.00 0.00 0.00 -0.01 0.04 0.03 30 1 -0.14 0.57 0.04 0.02 -0.08 0.00 -0.14 0.64 0.05 31 6 0.29 0.02 0.18 0.04 0.01 0.02 -0.11 -0.02 -0.02 32 1 0.36 0.08 0.44 0.05 0.01 0.05 -0.12 -0.03 -0.08 33 6 0.00 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 34 6 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.00 0.01 -0.01 35 1 0.00 0.00 0.01 0.02 0.02 -0.01 0.00 0.01 -0.01 36 1 -0.01 0.00 -0.01 0.05 0.03 0.02 0.02 0.00 0.01 37 1 0.00 -0.01 0.03 -0.01 0.02 -0.07 0.00 0.00 -0.02 38 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 39 1 0.00 0.00 0.02 -0.01 0.00 -0.04 0.00 0.00 -0.02 40 6 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 41 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.01 42 1 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.04 -0.01 43 1 0.03 0.04 -0.03 -0.02 0.02 0.01 0.00 -0.08 0.00 44 1 0.01 -0.05 0.04 -0.01 0.00 0.00 -0.01 0.03 -0.04 45 1 0.02 0.04 0.00 0.00 0.02 0.00 -0.03 -0.08 0.01 46 1 0.00 -0.05 0.04 0.00 0.02 0.00 0.00 0.04 -0.04 47 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.01 -0.01 -0.01 48 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.00 49 1 -0.07 0.02 -0.02 0.01 0.00 0.00 -0.07 0.01 -0.01 50 1 0.12 0.05 -0.04 -0.01 0.00 0.00 0.09 0.04 0.00 51 1 -0.20 0.01 0.06 -0.01 -0.01 0.00 -0.06 0.03 0.02 52 1 0.18 0.06 0.03 0.00 -0.01 0.00 0.07 0.04 0.00 53 1 -0.03 0.04 0.07 0.02 0.00 0.00 -0.09 0.01 0.03 54 6 0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.01 55 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 56 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 58 6 0.00 0.00 0.00 0.04 0.00 0.01 0.02 0.00 0.01 59 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 -0.02 60 1 0.00 0.00 0.00 0.06 -0.03 0.00 0.04 -0.02 0.00 61 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 65 1 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.01 0.00 0.00 66 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 85 86 87 A A A Frequencies -- 870.2324 872.0969 890.2140 Red. masses -- 1.8020 2.1028 1.3018 Frc consts -- 0.8040 0.9423 0.6078 IR Inten -- 15.8284 5.1275 1.7425 Raman Activ -- 5.3119 55.7665 3.8585 Depolar (P) -- 0.5833 0.2469 0.6022 Depolar (U) -- 0.7368 0.3961 0.7517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 -0.07 0.03 -0.05 0.00 -0.01 0.01 2 6 0.00 0.06 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 3 6 0.00 -0.08 -0.11 0.02 -0.02 -0.04 0.01 0.00 0.00 4 6 -0.08 0.02 0.05 -0.03 0.01 0.02 0.00 0.00 0.00 5 16 0.02 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 6 1 0.02 0.50 0.59 0.05 0.15 0.18 0.00 0.01 0.00 7 6 0.01 0.01 0.03 0.00 0.01 0.03 0.00 0.00 0.00 8 6 0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 9 1 0.03 0.03 0.05 0.01 0.05 0.03 0.00 -0.01 0.00 10 1 0.03 -0.02 0.01 0.02 -0.03 0.01 0.00 0.00 0.00 11 1 0.03 -0.07 -0.04 0.03 -0.07 -0.05 0.00 0.02 0.01 12 1 0.01 -0.05 -0.04 0.02 -0.04 -0.04 0.00 0.00 0.01 13 1 0.01 0.02 -0.01 0.00 0.05 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.03 -0.06 0.00 0.04 -0.01 0.00 0.00 15 6 -0.03 -0.01 -0.06 0.02 -0.03 -0.06 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.02 0.02 -0.04 0.01 0.00 -0.01 0.00 18 1 0.04 -0.02 0.37 0.16 0.02 0.30 0.00 0.01 -0.02 19 6 0.03 0.02 -0.02 -0.07 -0.07 0.03 0.00 -0.01 0.00 20 6 0.04 -0.01 0.02 -0.08 0.04 -0.05 0.00 0.00 0.00 21 6 0.00 0.03 -0.04 0.00 -0.07 0.11 0.00 0.00 0.00 22 16 -0.01 0.01 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 23 6 -0.01 -0.03 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 24 1 -0.07 -0.17 0.18 0.15 0.48 -0.48 0.00 0.02 -0.01 25 6 0.03 -0.03 -0.02 -0.04 0.05 0.04 0.00 0.00 0.00 26 6 0.02 0.03 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 27 6 0.02 -0.04 0.00 -0.03 0.07 -0.01 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 30 1 -0.05 0.25 0.03 0.07 -0.39 -0.06 0.00 0.01 0.00 31 6 -0.02 -0.01 0.00 0.03 0.01 0.01 0.00 0.00 0.00 32 1 -0.03 -0.02 -0.01 0.04 0.03 0.02 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 34 6 0.00 0.00 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 35 1 0.00 -0.01 0.01 0.02 0.03 -0.03 0.00 0.00 0.00 36 1 0.00 0.03 -0.03 0.04 -0.02 0.06 0.00 0.00 0.01 37 1 0.00 0.00 0.03 -0.01 0.02 -0.10 -0.01 0.01 -0.02 38 1 -0.01 0.03 -0.03 0.02 -0.04 0.04 0.00 -0.01 0.00 39 1 0.00 0.00 0.03 -0.01 0.00 -0.07 0.00 0.00 0.00 40 6 -0.01 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 41 6 0.00 0.02 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 42 1 -0.01 0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 43 1 -0.02 -0.03 0.02 0.05 0.04 -0.04 0.00 0.00 0.00 44 1 0.00 0.04 -0.03 0.00 -0.09 0.05 0.00 0.01 0.00 45 1 -0.01 -0.03 0.00 0.01 0.03 0.01 0.00 0.00 0.00 46 1 0.00 0.03 -0.03 0.00 -0.05 0.05 0.00 0.00 0.00 47 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 48 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 49 1 -0.02 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 50 1 0.03 0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 51 1 -0.02 0.01 0.01 0.04 -0.01 -0.01 0.00 0.00 0.00 52 1 0.03 0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 53 1 -0.03 0.01 0.01 0.05 -0.01 -0.02 0.00 0.00 0.00 54 6 -0.05 -0.04 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 55 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 56 16 0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 57 6 0.04 -0.01 0.00 0.01 0.00 0.00 0.03 0.02 -0.13 58 6 -0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.07 59 1 0.08 0.03 0.04 0.03 0.01 0.01 -0.20 -0.09 0.83 60 1 -0.06 0.04 -0.01 -0.01 0.01 0.00 0.11 0.04 -0.46 61 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 62 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 63 1 0.03 -0.02 -0.04 0.01 -0.01 -0.02 -0.01 -0.03 -0.02 64 1 0.00 0.01 0.03 0.00 0.01 0.01 0.00 0.01 -0.01 65 1 0.00 0.00 0.05 0.00 0.00 0.02 -0.02 0.00 0.04 66 1 -0.01 0.00 0.05 0.00 0.00 0.02 0.00 -0.02 -0.01 67 1 0.03 -0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.02 -0.03 88 89 90 A A A Frequencies -- 898.0098 908.2642 925.2282 Red. masses -- 3.1883 3.3190 3.3646 Frc consts -- 1.5148 1.6132 1.6970 IR Inten -- 16.7477 0.6852 11.7751 Raman Activ -- 6.4787 8.9461 6.5433 Depolar (P) -- 0.6253 0.5009 0.5927 Depolar (U) -- 0.7694 0.6674 0.7443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.10 0.05 0.05 -0.02 0.06 -0.05 0.06 2 6 -0.04 0.04 -0.06 -0.01 0.04 -0.05 0.05 -0.02 0.02 3 6 -0.05 -0.01 0.06 -0.06 -0.01 0.05 0.03 0.02 -0.01 4 6 0.02 -0.03 -0.02 -0.04 -0.05 -0.01 -0.10 -0.03 0.00 5 16 0.02 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.01 6 1 -0.03 -0.20 -0.14 0.01 -0.18 -0.08 0.13 -0.04 0.02 7 6 0.02 0.04 0.07 0.01 0.03 0.04 0.00 -0.04 -0.03 8 6 0.02 -0.09 0.01 0.02 -0.06 0.01 -0.02 0.07 0.00 9 1 -0.02 0.14 0.05 -0.01 0.11 0.03 0.01 -0.08 -0.03 10 1 0.02 0.05 0.06 0.01 0.04 0.03 0.02 -0.10 -0.02 11 1 0.04 -0.30 -0.18 0.02 -0.20 -0.12 -0.01 0.21 0.11 12 1 -0.01 0.00 -0.09 -0.01 0.01 -0.06 0.02 -0.02 0.05 13 1 -0.05 0.10 -0.04 -0.04 0.06 -0.03 0.04 -0.01 0.04 14 6 0.02 -0.01 0.03 0.07 -0.01 0.00 -0.01 0.01 -0.01 15 6 0.06 -0.05 -0.05 -0.01 0.01 0.00 -0.09 0.04 0.03 16 16 -0.02 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 17 6 0.03 0.08 0.00 -0.03 -0.03 0.01 -0.03 -0.08 0.02 18 1 0.08 -0.07 0.19 -0.07 -0.04 0.05 -0.10 0.04 -0.05 19 6 0.04 0.14 -0.01 -0.07 -0.09 0.02 0.07 -0.06 -0.03 20 6 -0.03 -0.04 0.01 -0.02 0.02 -0.01 0.10 0.01 0.01 21 6 -0.05 0.01 -0.06 0.07 0.01 0.05 -0.03 -0.02 -0.02 22 16 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.00 -0.01 -0.02 23 6 -0.02 0.04 0.05 0.04 -0.06 -0.06 -0.05 0.03 0.02 24 1 -0.04 -0.22 0.11 0.10 0.11 -0.06 -0.13 0.06 0.01 25 6 -0.01 0.07 0.07 0.03 -0.09 -0.10 -0.05 0.07 0.06 26 6 0.04 -0.02 -0.02 -0.05 0.02 0.03 0.01 -0.02 -0.02 27 6 0.03 0.04 -0.02 -0.07 -0.05 0.03 0.10 0.04 -0.04 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.04 0.00 0.07 30 1 0.03 -0.13 -0.07 -0.06 0.13 0.09 0.11 -0.05 -0.06 31 6 -0.04 -0.01 0.02 0.07 0.02 -0.04 -0.09 -0.02 0.05 32 1 -0.05 0.01 0.01 0.09 -0.01 -0.02 -0.10 0.00 0.03 33 6 -0.05 -0.02 -0.06 0.02 0.01 0.03 0.04 -0.01 0.07 34 6 0.01 -0.07 0.06 0.00 0.04 -0.03 0.00 0.07 -0.07 35 1 -0.05 -0.02 -0.06 0.02 -0.02 0.05 0.04 -0.04 0.10 36 1 -0.04 0.07 -0.13 0.01 -0.02 0.05 0.03 -0.07 0.12 37 1 0.10 -0.09 0.33 -0.05 0.05 -0.15 -0.12 0.10 -0.31 38 1 0.02 0.10 -0.05 -0.02 -0.03 0.01 -0.05 -0.06 0.01 39 1 0.03 0.07 0.06 -0.01 -0.04 -0.02 -0.03 -0.07 -0.02 40 6 0.03 0.02 -0.05 -0.04 -0.05 0.06 0.02 0.04 -0.03 41 6 0.00 -0.07 -0.01 -0.01 0.11 0.01 0.00 -0.08 0.00 42 1 0.03 0.02 -0.05 -0.04 -0.07 0.06 0.01 0.10 -0.02 43 1 0.02 0.11 -0.03 -0.02 -0.15 0.04 0.01 0.09 -0.02 44 1 -0.05 -0.24 0.13 0.08 0.34 -0.17 -0.06 -0.22 0.10 45 1 -0.02 0.08 0.03 0.05 -0.08 -0.04 -0.04 0.02 0.03 46 1 -0.02 0.00 0.07 0.03 -0.02 -0.09 -0.02 0.03 0.05 47 6 0.01 0.00 -0.02 -0.02 -0.01 0.03 0.04 0.01 -0.04 48 6 -0.02 0.00 -0.01 0.04 0.00 0.02 -0.07 -0.01 -0.03 49 1 0.03 0.01 0.00 -0.06 -0.01 0.01 0.10 0.02 0.00 50 1 0.01 0.00 -0.01 -0.04 -0.01 0.02 0.09 0.01 -0.01 51 1 -0.08 -0.02 0.03 0.18 0.04 -0.05 -0.27 -0.06 0.08 52 1 0.01 -0.01 0.02 -0.02 0.01 -0.04 0.03 -0.02 0.06 53 1 0.03 0.00 0.02 -0.04 -0.01 -0.04 0.04 0.01 0.07 54 6 0.04 0.13 0.03 0.00 0.15 0.01 -0.08 0.07 -0.03 55 6 0.01 0.06 0.02 0.02 0.09 0.03 0.01 0.08 0.03 56 16 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 57 6 0.05 -0.04 -0.01 0.10 -0.06 0.01 0.11 -0.05 0.02 58 6 -0.06 -0.01 0.00 -0.09 -0.02 -0.02 -0.06 -0.02 -0.02 59 1 0.04 -0.03 0.11 0.12 -0.03 0.03 0.13 -0.04 0.01 60 1 -0.12 0.13 -0.09 -0.21 0.21 -0.03 -0.19 0.20 0.00 61 6 -0.03 -0.02 0.05 -0.05 -0.02 0.07 -0.04 0.00 0.07 62 6 0.02 -0.05 -0.05 0.03 -0.07 -0.08 0.02 -0.07 -0.08 63 1 -0.04 0.03 0.10 -0.06 0.06 0.14 -0.05 0.07 0.13 64 1 -0.03 -0.02 0.03 -0.05 -0.02 0.08 -0.04 0.01 0.09 65 1 0.08 -0.03 -0.23 0.14 -0.05 -0.35 0.13 -0.05 -0.31 66 1 0.02 0.05 -0.05 0.02 0.08 -0.06 0.02 0.07 -0.04 67 1 0.00 0.06 0.04 0.01 0.09 0.05 0.03 0.07 0.02 91 92 93 A A A Frequencies -- 941.5391 951.4061 996.3073 Red. masses -- 3.0710 2.9550 2.4129 Frc consts -- 1.6040 1.5760 1.4112 IR Inten -- 4.6419 0.9171 0.6910 Raman Activ -- 20.6053 10.9174 14.2344 Depolar (P) -- 0.6564 0.6204 0.2901 Depolar (U) -- 0.7926 0.7658 0.4498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.03 0.05 0.01 0.00 0.01 -0.03 0.03 2 6 0.06 -0.05 0.05 -0.02 0.02 -0.02 -0.02 -0.01 0.01 3 6 0.09 0.04 -0.03 -0.03 -0.01 0.01 0.03 0.01 -0.02 4 6 -0.08 -0.01 0.00 0.02 0.00 0.00 0.03 0.02 0.02 5 16 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.15 0.03 0.02 -0.05 -0.01 0.00 0.03 0.05 0.02 7 6 0.01 -0.10 -0.05 0.00 0.04 0.02 -0.04 0.08 0.00 8 6 -0.04 0.14 0.00 0.02 -0.05 0.00 0.02 -0.07 -0.02 9 1 0.04 -0.20 -0.04 -0.02 0.08 0.01 -0.02 0.11 0.01 10 1 0.05 -0.21 -0.02 -0.02 0.09 0.01 -0.08 0.21 -0.06 11 1 -0.02 0.41 0.21 0.01 -0.15 -0.08 -0.01 -0.15 -0.06 12 1 0.03 -0.04 0.09 -0.01 0.02 -0.03 -0.02 0.02 -0.02 13 1 0.08 -0.01 0.08 -0.03 0.00 -0.03 -0.03 -0.08 -0.05 14 6 -0.11 0.01 0.01 0.04 0.00 -0.01 -0.01 0.00 -0.01 15 6 0.05 -0.03 -0.01 -0.06 0.03 0.01 -0.01 0.01 0.01 16 16 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.05 0.05 -0.02 -0.03 -0.05 0.02 0.01 0.00 0.00 18 1 0.14 0.04 -0.03 -0.09 0.00 0.00 -0.01 0.01 -0.01 19 6 -0.01 0.06 0.01 0.07 -0.01 -0.02 0.00 -0.02 0.00 20 6 -0.05 -0.01 -0.01 0.08 -0.01 0.01 0.01 0.00 0.00 21 6 -0.03 0.01 -0.01 -0.08 -0.02 -0.04 0.01 0.00 0.00 22 16 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.02 0.02 -0.05 0.06 0.04 0.00 0.00 0.00 24 1 0.01 -0.05 -0.01 -0.14 0.00 0.01 0.00 0.01 0.00 25 6 0.07 -0.02 0.00 0.09 0.00 0.04 0.00 0.00 -0.01 26 6 0.04 0.02 0.01 0.10 0.02 0.00 0.00 0.00 0.00 27 6 -0.09 -0.03 0.05 -0.11 -0.03 0.07 0.00 0.00 0.00 28 16 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 29 6 -0.05 0.00 -0.07 -0.07 0.00 -0.08 0.00 0.00 0.00 30 1 -0.15 0.00 0.02 -0.22 -0.02 0.00 0.00 0.00 0.00 31 6 0.07 0.02 -0.06 0.08 0.02 -0.07 0.00 0.00 0.00 32 1 0.09 0.01 -0.02 0.10 0.02 -0.02 0.00 0.00 0.00 33 6 -0.03 0.02 -0.07 0.02 -0.03 0.07 0.00 0.02 -0.02 34 6 0.00 -0.06 0.07 0.00 0.06 -0.07 0.00 -0.01 0.02 35 1 -0.02 0.09 -0.12 0.02 -0.09 0.12 0.01 0.07 -0.05 36 1 -0.02 0.07 -0.10 0.02 -0.09 0.11 0.00 0.03 -0.03 37 1 0.11 -0.10 0.27 -0.10 0.09 -0.25 0.03 -0.02 0.05 38 1 0.06 0.04 0.02 -0.06 -0.03 -0.02 0.02 0.00 0.02 39 1 0.03 0.07 0.00 -0.02 -0.06 -0.01 0.01 0.01 0.00 40 6 0.01 0.01 -0.01 0.02 0.10 -0.03 0.00 0.01 0.00 41 6 0.00 -0.02 0.00 0.01 -0.14 0.00 0.00 -0.01 0.00 42 1 0.01 0.02 -0.01 0.00 0.22 -0.02 -0.01 0.03 0.01 43 1 0.00 0.04 0.00 0.01 0.20 -0.02 0.00 0.02 0.00 44 1 -0.02 -0.06 0.03 -0.11 -0.37 0.16 -0.01 -0.02 0.01 45 1 -0.01 0.01 0.01 -0.08 0.00 0.06 -0.01 -0.01 0.01 46 1 -0.01 0.00 0.02 -0.04 0.04 0.07 0.00 0.00 0.00 47 6 -0.05 -0.01 0.03 -0.07 -0.02 0.03 0.00 0.00 0.00 48 6 0.08 0.01 0.03 0.11 0.01 0.04 0.00 0.00 0.00 49 1 -0.12 -0.02 -0.01 -0.17 -0.03 -0.02 0.01 0.00 0.00 50 1 -0.12 -0.02 -0.01 -0.17 -0.03 -0.02 0.01 0.00 0.00 51 1 0.30 0.06 -0.09 0.40 0.08 -0.11 -0.01 0.00 0.00 52 1 -0.04 0.02 -0.07 -0.04 0.03 -0.09 0.00 0.00 0.00 53 1 -0.04 -0.01 -0.07 -0.04 -0.02 -0.10 0.00 0.00 0.00 54 6 -0.08 0.00 -0.03 0.02 0.00 0.01 0.00 -0.13 -0.01 55 6 0.00 0.05 0.02 0.00 -0.01 0.00 0.04 -0.02 0.01 56 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 6 0.07 -0.03 0.01 -0.02 0.01 0.00 -0.10 0.04 -0.02 58 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 59 1 0.08 -0.03 0.01 -0.02 0.01 0.00 -0.14 0.00 -0.05 60 1 -0.11 0.12 0.00 0.02 -0.03 0.00 0.15 -0.30 0.02 61 6 -0.03 0.01 0.05 0.01 0.00 -0.01 -0.02 0.12 0.16 62 6 0.02 -0.04 -0.06 0.00 0.01 0.02 0.03 -0.08 -0.16 63 1 -0.03 0.06 0.09 0.01 -0.02 -0.03 -0.08 0.15 0.21 64 1 -0.03 0.03 0.08 0.01 -0.01 -0.02 -0.04 0.42 0.34 65 1 0.09 -0.04 -0.20 -0.02 0.01 0.05 0.23 -0.09 -0.34 66 1 0.01 0.05 -0.02 0.00 -0.01 0.01 0.03 0.09 0.05 67 1 0.03 0.04 0.00 -0.01 -0.01 0.00 0.17 0.01 -0.15 94 95 96 A A A Frequencies -- 1003.1533 1012.3704 1021.9033 Red. masses -- 2.7213 2.6391 2.4986 Frc consts -- 1.6135 1.5936 1.5373 IR Inten -- 0.6147 0.7792 1.7845 Raman Activ -- 7.3185 3.0992 83.2471 Depolar (P) -- 0.3194 0.7498 0.1941 Depolar (U) -- 0.4841 0.8570 0.3251 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.04 -0.03 0.08 -0.07 0.00 -0.07 0.06 2 6 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 -0.03 0.03 3 6 0.03 0.01 0.00 -0.07 -0.03 0.01 0.08 0.03 -0.01 4 6 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 5 16 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 6 1 0.11 -0.03 0.02 -0.21 0.04 -0.04 0.21 -0.03 0.04 7 6 -0.03 0.07 0.00 0.05 -0.12 0.00 -0.06 0.10 0.00 8 6 0.01 -0.06 -0.01 -0.03 0.09 0.03 0.02 -0.07 -0.04 9 1 -0.03 0.11 0.00 0.03 -0.16 -0.01 0.00 0.11 0.03 10 1 -0.06 0.15 -0.03 0.12 -0.29 0.08 -0.12 0.28 -0.10 11 1 0.00 -0.11 -0.05 0.02 0.16 0.06 -0.03 -0.11 -0.03 12 1 -0.01 -0.01 -0.03 0.02 0.01 0.02 -0.02 0.00 0.00 13 1 -0.02 -0.05 -0.03 0.03 0.12 0.06 -0.02 -0.15 -0.06 14 6 -0.02 -0.01 -0.01 0.05 0.00 0.01 -0.05 0.01 0.00 15 6 -0.07 0.02 0.02 0.04 -0.01 -0.01 0.05 -0.01 0.00 16 16 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.01 -0.03 -0.01 -0.02 0.03 0.00 0.01 0.02 0.00 18 1 -0.16 -0.04 0.02 0.03 -0.03 0.02 0.16 0.09 -0.06 19 6 -0.03 -0.12 0.01 -0.02 0.04 0.01 0.02 0.07 0.00 20 6 0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 21 6 0.07 0.01 0.03 0.08 0.01 0.02 -0.03 0.00 -0.01 22 16 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 6 -0.02 -0.02 -0.03 0.00 -0.02 -0.02 0.01 0.02 0.02 24 1 0.11 0.02 -0.02 0.21 -0.08 -0.03 -0.02 -0.02 0.00 25 6 0.01 -0.06 -0.07 0.02 -0.08 -0.08 0.01 0.01 0.02 26 6 -0.04 0.01 0.00 -0.05 0.01 0.00 0.02 0.00 -0.01 27 6 -0.01 -0.01 0.01 -0.06 -0.02 0.02 -0.12 -0.03 0.05 28 16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 29 6 0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 30 1 0.00 0.03 0.03 -0.09 0.02 0.01 -0.30 -0.05 -0.07 31 6 0.01 0.00 -0.01 0.04 0.01 -0.05 0.07 0.02 -0.09 32 1 0.00 0.00 -0.07 0.01 0.01 -0.19 0.02 0.04 -0.31 33 6 0.01 0.12 -0.12 -0.01 -0.05 0.05 0.00 -0.05 0.05 34 6 0.01 -0.07 0.12 0.00 0.02 -0.05 -0.01 0.02 -0.05 35 1 0.03 0.32 -0.23 -0.03 -0.17 0.10 -0.01 -0.13 0.09 36 1 -0.01 0.18 -0.18 0.02 -0.04 0.06 0.01 -0.07 0.07 37 1 0.13 -0.11 0.24 -0.06 0.05 -0.08 -0.04 0.03 -0.06 38 1 0.11 -0.02 0.12 -0.05 0.02 -0.07 -0.04 0.02 -0.06 39 1 0.04 0.04 0.01 -0.01 -0.02 0.02 -0.01 0.00 -0.01 40 6 -0.02 0.14 0.00 -0.02 0.12 0.00 0.02 -0.04 0.00 41 6 0.00 -0.11 0.03 0.00 -0.09 0.03 -0.01 0.03 -0.01 42 1 -0.06 0.35 0.09 -0.05 0.29 0.07 0.03 -0.13 -0.05 43 1 0.01 0.20 0.00 0.00 0.18 0.01 -0.02 -0.03 0.01 44 1 -0.10 -0.23 0.07 -0.07 -0.16 0.05 0.04 0.05 -0.01 45 1 -0.09 -0.11 0.06 -0.07 -0.10 0.05 0.03 0.05 -0.02 46 1 -0.03 0.04 0.03 -0.03 0.01 0.02 0.01 -0.03 0.01 47 6 0.05 0.01 0.01 0.10 0.01 0.03 0.13 0.02 0.04 48 6 -0.05 -0.01 -0.01 -0.10 -0.02 -0.02 -0.12 -0.02 -0.01 49 1 0.10 0.01 0.04 0.23 0.03 0.09 0.29 0.04 0.12 50 1 0.10 0.02 0.04 0.23 0.03 0.09 0.30 0.04 0.12 51 1 -0.13 -0.03 0.04 -0.27 -0.06 0.07 -0.29 -0.06 0.08 52 1 0.00 -0.01 0.03 -0.02 -0.03 0.07 -0.04 -0.04 0.07 53 1 -0.01 0.00 0.03 -0.02 0.01 0.07 -0.05 0.00 0.08 54 6 -0.01 0.04 0.00 0.02 -0.03 0.01 -0.02 0.01 -0.01 55 6 -0.02 0.01 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.04 -0.02 0.01 -0.04 0.02 -0.01 0.04 -0.01 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.05 -0.01 0.01 -0.04 0.02 -0.01 0.03 -0.02 0.01 60 1 -0.06 0.11 0.00 0.07 -0.12 0.00 -0.06 0.11 0.00 61 6 0.00 -0.03 -0.04 0.01 0.02 0.03 -0.01 -0.01 -0.02 62 6 0.00 0.02 0.04 0.00 -0.01 -0.03 0.01 0.00 0.02 63 1 0.02 -0.03 -0.05 -0.03 0.00 0.03 0.02 0.02 -0.01 64 1 0.01 -0.14 -0.09 0.00 0.14 0.08 0.00 -0.11 -0.05 65 1 -0.07 0.03 0.08 0.06 -0.02 -0.05 -0.04 0.02 0.03 66 1 0.00 -0.02 -0.03 0.00 0.02 0.04 0.00 -0.02 -0.05 67 1 -0.05 0.00 0.05 0.05 -0.01 -0.05 -0.04 0.01 0.04 97 98 99 A A A Frequencies -- 1029.7266 1067.0204 1068.4881 Red. masses -- 2.6573 1.8124 1.7399 Frc consts -- 1.6601 1.2158 1.1703 IR Inten -- 0.9327 6.1846 0.9482 Raman Activ -- 382.4711 6.2375 277.6411 Depolar (P) -- 0.2618 0.3812 0.4280 Depolar (U) -- 0.4150 0.5519 0.5995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.01 -0.02 0.01 0.01 0.00 0.00 2 6 -0.01 -0.03 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.07 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 5 16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.18 -0.03 0.03 0.08 -0.03 0.03 0.01 0.00 0.00 7 6 -0.05 0.07 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 8 6 0.02 -0.05 -0.03 0.00 -0.01 -0.01 0.01 0.01 0.01 9 1 0.03 0.05 0.04 0.00 0.01 0.01 0.02 -0.02 0.01 10 1 -0.10 0.22 -0.10 0.00 0.02 0.00 -0.02 0.02 -0.03 11 1 -0.04 -0.06 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 12 1 -0.02 0.01 0.02 0.00 -0.02 0.00 -0.01 0.05 0.01 13 1 -0.01 -0.14 -0.05 0.01 -0.03 0.00 -0.02 0.00 -0.01 14 6 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.10 -0.02 -0.01 0.01 0.00 0.00 0.04 -0.01 -0.01 16 16 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.06 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.02 18 1 0.25 0.10 -0.07 0.05 0.03 -0.01 0.15 0.08 -0.02 19 6 -0.01 0.10 0.02 0.00 0.00 0.00 0.01 -0.03 0.00 20 6 -0.06 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 21 6 0.09 0.02 0.02 0.00 0.00 0.00 0.05 0.00 0.01 22 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.06 0.03 -0.01 24 1 0.28 -0.12 -0.04 0.01 0.00 0.00 0.18 -0.06 -0.06 25 6 0.00 -0.06 -0.09 0.00 0.00 0.00 -0.01 0.03 0.04 26 6 -0.06 0.00 0.02 0.00 0.00 0.00 0.03 0.00 -0.01 27 6 0.09 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 28 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.28 0.06 0.09 0.00 0.00 0.00 -0.07 -0.01 -0.03 31 6 -0.05 -0.02 0.07 0.00 0.00 0.00 0.01 0.00 -0.01 32 1 -0.01 -0.04 0.21 0.00 0.00 0.00 0.00 0.01 -0.02 33 6 -0.02 -0.07 0.08 -0.01 0.00 -0.01 -0.08 0.04 -0.06 34 6 0.00 0.02 -0.07 0.01 0.00 0.00 0.08 0.02 0.04 35 1 -0.05 -0.28 0.15 -0.02 -0.04 0.00 -0.11 -0.24 -0.01 36 1 0.03 -0.07 0.09 0.02 0.02 -0.01 0.10 0.14 -0.08 37 1 -0.08 0.06 -0.07 -0.03 0.02 -0.02 -0.16 0.10 -0.19 38 1 -0.08 0.05 -0.12 -0.02 -0.01 0.00 -0.12 -0.08 0.04 39 1 -0.02 -0.01 0.03 0.00 -0.03 0.05 0.03 -0.21 0.30 40 6 -0.03 0.10 0.00 0.00 0.00 0.00 -0.10 -0.10 0.01 41 6 0.00 -0.07 0.03 0.00 0.00 0.00 0.09 0.04 -0.05 42 1 -0.06 0.28 0.10 0.00 0.01 0.01 -0.15 0.18 0.24 43 1 0.02 0.11 -0.01 0.00 -0.01 0.00 0.14 -0.20 -0.08 44 1 -0.06 -0.10 0.01 -0.01 -0.01 0.00 -0.17 -0.25 0.06 45 1 -0.07 -0.12 0.04 0.00 0.00 0.00 -0.15 0.08 0.04 46 1 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.45 -0.07 47 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 48 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 49 1 -0.16 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 50 1 -0.16 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.13 0.03 -0.03 0.00 0.00 0.00 0.02 0.00 -0.01 52 1 0.04 0.02 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.01 53 1 0.04 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.01 -0.01 54 6 -0.02 0.00 -0.01 -0.01 0.07 0.00 0.00 0.00 0.00 55 6 -0.02 0.01 0.00 0.06 0.03 0.05 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.03 -0.01 0.00 -0.06 0.00 -0.02 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 59 1 0.02 -0.01 0.00 -0.18 -0.14 -0.04 0.01 0.01 0.00 60 1 -0.04 0.08 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 61 6 -0.01 -0.01 -0.01 0.15 -0.04 -0.09 -0.01 0.00 0.01 62 6 0.01 0.00 0.01 -0.13 -0.05 0.06 0.01 0.00 -0.01 63 1 0.02 0.03 0.01 -0.11 -0.27 -0.17 0.01 0.02 0.01 64 1 0.00 -0.09 -0.03 0.11 0.40 0.00 -0.01 -0.03 0.00 65 1 -0.03 0.01 0.01 0.29 -0.09 -0.27 -0.02 0.01 0.02 66 1 0.01 -0.02 -0.05 -0.13 0.28 0.50 0.01 -0.02 -0.04 67 1 -0.03 0.01 0.03 0.16 0.15 0.09 -0.01 -0.01 -0.01 100 101 102 A A A Frequencies -- 1069.0763 1070.5171 1077.5182 Red. masses -- 1.6950 1.7097 1.8686 Frc consts -- 1.1414 1.1544 1.2783 IR Inten -- 7.2460 5.3620 0.8788 Raman Activ -- 40.6156 53.6828 25.0396 Depolar (P) -- 0.4453 0.4753 0.2756 Depolar (U) -- 0.6162 0.6443 0.4321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 0.03 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.07 0.02 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.07 0.02 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 0.01 -0.02 0.27 -0.06 0.10 0.00 0.00 0.00 7 6 0.02 0.03 0.01 -0.08 -0.14 -0.04 0.00 0.00 0.00 8 6 -0.02 -0.02 -0.02 0.09 0.07 0.08 0.00 0.00 0.00 9 1 -0.06 0.05 -0.04 0.22 -0.19 0.12 0.00 0.00 0.00 10 1 0.05 -0.05 0.09 -0.18 0.20 -0.33 0.00 0.00 0.00 11 1 0.03 0.08 0.02 -0.12 -0.35 -0.12 0.00 0.01 0.00 12 1 0.04 -0.13 -0.03 -0.15 0.52 0.09 0.00 -0.01 0.00 13 1 0.05 0.00 0.02 -0.20 0.05 -0.08 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 15 6 -0.05 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.09 0.02 -0.10 -0.06 0.02 0.00 0.00 0.00 19 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 24 1 0.21 -0.08 -0.07 0.02 -0.01 -0.01 0.02 -0.01 0.00 25 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 26 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.01 30 1 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.17 -0.02 -0.10 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.05 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.18 33 6 0.10 -0.05 0.06 0.03 -0.01 0.02 0.00 0.00 0.01 34 6 -0.09 -0.02 -0.05 -0.03 -0.01 -0.01 0.00 0.00 -0.01 35 1 0.13 0.29 0.02 0.04 0.10 0.00 0.00 0.00 0.00 36 1 -0.12 -0.18 0.09 -0.04 -0.05 0.02 0.01 0.01 0.00 37 1 0.19 -0.12 0.20 0.06 -0.04 0.07 0.01 -0.01 0.02 38 1 0.14 0.09 -0.04 0.04 0.03 -0.01 0.00 0.02 -0.02 39 1 -0.04 0.24 -0.35 -0.01 0.08 -0.11 0.00 0.02 -0.01 40 6 -0.08 -0.07 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 41 6 0.07 0.03 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.02 42 1 -0.12 0.16 0.20 -0.02 0.02 0.03 0.00 0.01 0.01 43 1 0.11 -0.15 -0.06 0.01 -0.02 -0.01 0.03 -0.03 -0.03 44 1 -0.14 -0.20 0.05 -0.02 -0.03 0.01 0.01 0.06 -0.04 45 1 -0.12 0.06 0.04 -0.02 0.01 0.00 0.01 -0.08 0.00 46 1 0.00 0.35 -0.05 0.00 0.05 -0.01 0.00 -0.04 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.04 -0.12 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 0.14 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.21 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.22 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.10 -0.15 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.00 -0.18 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.12 -0.19 54 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 61 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 64 1 0.01 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 65 1 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 66 1 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.00 67 1 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1087.0474 1087.7067 1088.8106 Red. masses -- 1.6225 1.6507 1.6825 Frc consts -- 1.1296 1.1507 1.1752 IR Inten -- 1.4529 2.3282 4.1126 Raman Activ -- 6.9263 1.7051 18.7389 Depolar (P) -- 0.6760 0.4568 0.1519 Depolar (U) -- 0.8067 0.6272 0.2638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 2 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 3 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 0.04 -0.02 -0.03 0.01 -0.01 0.02 -0.01 0.00 7 6 0.01 -0.01 -0.03 0.01 0.00 -0.02 -0.01 0.00 0.03 8 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.02 9 1 -0.06 0.05 -0.07 -0.05 0.04 -0.05 0.07 -0.06 0.07 10 1 0.00 -0.02 0.02 0.01 -0.02 0.03 0.00 0.02 -0.03 11 1 0.03 -0.08 -0.06 0.02 -0.04 -0.04 -0.03 0.06 0.05 12 1 0.00 0.04 -0.04 0.00 0.01 -0.03 0.00 -0.02 0.04 13 1 -0.03 0.11 0.01 -0.01 0.07 0.01 0.02 -0.11 -0.01 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 -0.04 0.00 -0.06 0.02 0.01 0.03 18 1 -0.01 0.00 0.00 0.09 0.05 -0.04 -0.05 -0.03 0.02 19 6 0.00 0.01 0.00 -0.02 -0.07 0.01 0.00 0.03 0.00 20 6 0.00 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.04 0.04 -0.04 24 1 0.01 -0.01 0.00 -0.10 0.07 0.02 -0.05 0.03 0.00 25 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.06 -0.05 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.02 0.01 0.01 0.08 0.02 0.04 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.07 33 6 0.00 -0.01 -0.01 -0.01 0.07 0.13 0.00 -0.03 -0.06 34 6 0.00 0.01 0.01 -0.01 -0.08 -0.08 0.01 0.04 0.04 35 1 0.00 0.02 0.00 -0.03 -0.18 -0.04 0.01 0.08 0.02 36 1 -0.03 -0.04 0.01 0.27 0.43 -0.07 -0.12 -0.20 0.03 37 1 0.00 0.00 -0.04 0.01 -0.03 0.38 -0.01 0.02 -0.18 38 1 0.01 -0.03 0.04 -0.08 0.30 -0.37 0.04 -0.14 0.17 39 1 0.00 -0.02 -0.01 0.01 0.19 0.09 -0.01 -0.09 -0.04 40 6 0.00 0.00 0.00 0.00 -0.03 0.07 0.02 -0.04 0.14 41 6 0.00 0.00 0.00 0.01 0.00 -0.06 0.01 0.00 -0.11 42 1 0.00 0.00 0.00 0.01 -0.04 -0.07 0.02 -0.08 -0.16 43 1 0.01 -0.01 -0.01 -0.13 0.14 0.13 -0.28 0.32 0.27 44 1 0.00 0.01 -0.01 0.00 -0.16 0.12 0.02 -0.31 0.23 45 1 0.00 -0.01 0.00 0.01 0.25 -0.02 0.03 0.48 -0.03 46 1 0.00 0.00 -0.01 0.00 0.05 0.10 -0.01 0.07 0.20 47 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 50 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.01 -0.02 52 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.02 53 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 -0.02 54 6 0.00 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 55 6 -0.05 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.12 0.13 0.07 0.01 0.01 0.00 0.01 0.01 0.00 60 1 0.05 -0.11 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 61 6 -0.01 0.08 -0.13 0.00 0.01 -0.01 0.00 0.00 0.00 62 6 -0.01 -0.10 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 63 1 0.20 0.49 0.12 0.01 0.03 0.01 0.01 0.01 0.00 64 1 0.01 -0.19 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 65 1 0.05 0.00 -0.42 0.00 0.00 -0.03 0.00 0.00 -0.01 66 1 -0.02 0.22 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 67 1 -0.15 0.28 0.42 -0.01 0.02 0.03 0.00 0.01 0.01 106 107 108 A A A Frequencies -- 1090.4696 1108.0147 1109.4692 Red. masses -- 1.6804 1.5354 1.2158 Frc consts -- 1.1773 1.1106 0.8818 IR Inten -- 1.1696 0.0346 4.0497 Raman Activ -- 46.4758 1.3001 74.5213 Depolar (P) -- 0.1944 0.7001 0.2258 Depolar (U) -- 0.3255 0.8236 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 0.00 0.00 0.00 0.01 -0.02 0.02 2 6 -0.03 -0.04 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 5 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.07 -0.04 0.01 0.00 0.00 0.00 0.10 -0.04 0.03 7 6 -0.04 0.02 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 8 6 0.01 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.33 -0.28 0.33 0.00 0.00 0.00 -0.02 0.02 -0.02 10 1 -0.01 0.07 -0.15 0.00 0.00 0.00 0.01 -0.01 0.02 11 1 -0.13 0.31 0.26 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.00 -0.09 0.21 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.11 -0.49 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.06 0.02 0.00 0.00 0.00 0.03 0.02 -0.01 19 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.00 0.00 0.00 30 1 -0.02 -0.01 -0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.02 0.01 -0.07 -0.01 0.00 0.00 0.00 33 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.06 0.10 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.01 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.04 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 -0.03 0.16 0.02 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.01 -0.16 -0.09 -0.49 0.00 0.00 0.00 50 1 0.00 0.00 0.01 0.19 -0.13 0.46 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 -0.04 0.22 0.02 0.00 0.00 0.00 52 1 0.01 0.00 0.00 0.36 0.20 -0.09 0.00 0.00 0.00 53 1 0.01 0.00 0.01 -0.41 0.04 0.11 0.00 0.00 0.00 54 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.08 0.01 55 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 57 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 59 1 0.05 0.07 0.03 0.00 0.00 0.00 0.40 0.50 0.15 60 1 0.04 -0.08 0.00 0.00 0.00 0.00 0.30 -0.65 0.00 61 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 0.01 62 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 63 1 0.05 0.11 0.03 0.00 0.00 0.00 -0.01 -0.06 -0.03 64 1 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 65 1 0.00 0.00 -0.08 0.00 0.00 0.00 -0.02 0.00 0.04 66 1 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 67 1 -0.04 0.06 0.09 0.00 0.00 0.00 0.00 -0.02 -0.03 109 110 111 A A A Frequencies -- 1154.7049 1200.6876 1207.8050 Red. masses -- 1.5527 2.3712 1.8144 Frc consts -- 1.2198 2.0141 1.5594 IR Inten -- 0.1655 8.2009 1.7242 Raman Activ -- 46.7699 562.3548 28.3186 Depolar (P) -- 0.4540 0.3188 0.4749 Depolar (U) -- 0.6244 0.4835 0.6439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 -0.02 0.03 -0.01 -0.03 0.03 2 6 0.00 0.00 0.00 -0.02 0.07 -0.08 -0.08 0.02 -0.03 3 6 0.00 0.00 0.00 -0.08 0.03 -0.03 -0.01 0.03 -0.03 4 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 0.01 -0.02 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.22 -0.10 0.11 0.51 -0.19 0.22 7 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.06 0.00 0.01 8 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 9 1 0.00 0.00 0.00 0.07 -0.06 0.06 -0.01 -0.11 -0.03 10 1 0.00 0.00 0.00 0.07 -0.15 0.02 0.05 -0.04 0.15 11 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.05 0.04 -0.02 12 1 0.00 0.00 0.00 0.00 0.03 0.04 0.04 -0.12 -0.05 13 1 0.00 0.00 0.00 0.00 -0.05 -0.01 0.04 0.07 0.05 14 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.01 -0.05 0.00 15 6 -0.01 0.00 0.00 -0.07 -0.05 0.02 0.04 0.02 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 -0.03 -0.11 0.00 -0.05 0.05 0.01 18 1 0.00 0.00 0.00 0.40 0.33 -0.08 0.25 0.19 -0.05 19 6 0.01 0.00 0.00 0.10 0.06 -0.02 -0.08 0.00 0.01 20 6 0.00 0.00 0.00 -0.08 0.01 0.01 0.06 -0.01 -0.01 21 6 -0.03 0.00 0.00 -0.03 0.03 0.03 0.03 -0.03 -0.03 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.02 0.03 -0.05 0.04 0.04 0.05 -0.04 -0.04 24 1 0.00 -0.01 -0.01 0.44 -0.25 -0.19 -0.38 0.20 0.16 25 6 0.05 0.00 0.01 0.03 -0.03 -0.04 -0.02 0.03 0.03 26 6 -0.02 0.00 -0.01 -0.03 0.00 0.00 0.02 0.00 0.01 27 6 0.03 0.01 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.00 28 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.12 -0.01 -0.11 0.01 0.00 0.01 0.00 0.00 -0.01 30 1 0.47 0.06 0.25 0.07 0.01 0.05 -0.12 -0.02 -0.09 31 6 -0.02 0.00 -0.06 0.01 0.00 0.02 -0.01 0.00 -0.02 32 1 0.19 -0.03 0.67 -0.04 0.00 -0.12 0.04 0.00 0.16 33 6 0.00 0.01 0.00 0.03 0.04 0.00 0.03 -0.02 -0.02 34 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 0.01 35 1 0.00 0.00 -0.01 0.05 0.15 -0.06 0.03 0.00 0.10 36 1 0.01 0.02 0.00 0.03 0.10 -0.05 -0.08 -0.03 -0.04 37 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.05 -0.03 -0.01 38 1 0.00 0.01 -0.01 0.01 0.03 -0.01 0.06 -0.03 0.07 39 1 0.00 0.00 0.01 0.01 0.03 -0.02 -0.02 0.02 -0.11 40 6 -0.01 -0.01 -0.02 0.05 -0.02 -0.01 -0.04 0.01 0.01 41 6 0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 42 1 0.00 -0.04 0.02 0.06 -0.07 -0.10 -0.05 0.07 0.09 43 1 0.05 -0.05 -0.04 -0.01 -0.07 0.00 0.01 0.08 0.00 44 1 -0.02 0.01 -0.02 0.03 0.03 0.01 -0.03 -0.02 -0.01 45 1 -0.02 -0.04 0.01 0.04 0.02 -0.02 -0.04 -0.02 0.02 46 1 0.00 0.03 -0.03 0.00 -0.08 0.02 0.00 0.08 -0.02 47 6 0.06 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 48 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.25 0.02 0.12 -0.02 0.00 -0.02 0.01 0.00 0.01 50 1 0.25 0.04 0.13 -0.02 0.00 -0.01 0.01 0.00 0.01 51 1 0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 52 1 -0.07 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 53 1 -0.07 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 54 6 0.00 0.00 0.00 0.09 0.01 0.02 0.08 0.01 0.02 55 6 0.00 0.00 0.00 0.05 -0.05 0.01 0.05 -0.04 0.01 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 58 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 59 1 0.00 0.00 0.00 -0.15 -0.12 -0.05 -0.13 -0.11 -0.04 60 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 61 6 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.03 0.02 -0.02 62 6 0.00 0.00 0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 63 1 0.00 0.00 0.00 0.08 0.06 -0.03 0.07 0.05 -0.03 64 1 0.00 0.00 0.00 -0.03 -0.03 0.10 -0.03 -0.01 0.10 65 1 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.05 0.02 -0.01 66 1 0.00 0.00 0.00 0.03 -0.01 -0.11 0.03 -0.01 -0.10 67 1 0.00 0.00 0.00 -0.07 0.02 0.07 -0.06 0.01 0.07 112 113 114 A A A Frequencies -- 1211.5824 1214.2914 1215.9873 Red. masses -- 2.5912 1.5862 2.3362 Frc consts -- 2.2411 1.3780 2.0352 IR Inten -- 29.8486 1.9948 1.2624 Raman Activ -- 19.4060 25.6279 85.5955 Depolar (P) -- 0.4488 0.7050 0.4364 Depolar (U) -- 0.6195 0.8270 0.6076 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.04 -0.02 0.01 0.02 -0.02 0.01 2 6 0.03 0.02 -0.01 -0.09 -0.02 0.00 0.07 0.01 0.00 3 6 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.02 0.06 -0.06 4 6 -0.03 -0.03 0.02 0.00 0.05 -0.05 -0.11 -0.10 0.07 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 -0.09 0.04 -0.05 0.52 -0.21 0.24 -0.29 0.18 -0.19 7 6 -0.02 -0.01 0.01 0.06 0.01 -0.01 -0.03 0.00 0.00 8 6 0.01 0.00 0.00 -0.04 -0.01 0.01 0.02 0.00 -0.01 9 1 0.01 0.03 0.02 -0.03 -0.11 -0.06 0.00 0.08 0.01 10 1 0.00 -0.03 -0.04 0.02 0.04 0.14 -0.01 -0.01 -0.07 11 1 -0.02 -0.01 0.01 0.07 0.04 -0.03 -0.03 -0.02 0.01 12 1 -0.01 0.04 0.03 0.04 -0.13 -0.08 -0.02 0.07 0.04 13 1 -0.01 -0.04 -0.02 0.04 0.11 0.06 -0.02 -0.05 -0.03 14 6 -0.04 0.05 0.00 0.03 0.03 -0.01 -0.06 0.07 0.01 15 6 -0.04 -0.02 0.01 -0.01 0.04 0.00 0.02 -0.03 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.06 -0.03 -0.01 0.09 0.01 -0.02 0.06 0.04 -0.01 18 1 -0.22 -0.17 0.04 -0.44 -0.30 0.08 -0.30 -0.28 0.06 19 6 0.07 0.02 0.00 0.05 -0.03 -0.01 -0.02 -0.01 0.01 20 6 -0.08 -0.07 -0.08 -0.04 -0.01 -0.02 0.00 -0.02 -0.02 21 6 -0.06 0.04 0.03 -0.01 0.03 0.03 0.04 0.00 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.11 0.02 0.04 -0.02 0.02 0.02 0.01 -0.03 -0.03 24 1 -0.42 0.24 0.21 0.10 -0.03 -0.03 -0.16 0.13 0.10 25 6 0.12 -0.01 -0.02 0.01 -0.02 -0.01 -0.07 0.01 0.02 26 6 -0.13 -0.03 0.14 -0.01 0.00 -0.02 0.06 0.01 -0.08 27 6 0.00 0.01 -0.10 -0.01 0.00 0.00 -0.01 0.00 0.05 28 16 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 6 0.07 0.02 -0.01 -0.01 0.00 0.01 -0.05 -0.01 0.01 30 1 -0.37 -0.03 -0.36 0.18 0.02 0.14 0.29 0.02 0.25 31 6 -0.03 0.00 0.00 0.02 0.00 0.03 0.02 0.00 0.02 32 1 0.04 -0.02 0.21 -0.05 0.01 -0.20 -0.05 0.02 -0.23 33 6 -0.03 0.01 0.01 -0.06 0.00 0.02 -0.03 -0.01 0.01 34 6 0.03 -0.01 -0.01 0.04 -0.01 -0.02 0.01 0.00 -0.01 35 1 -0.03 -0.04 -0.08 -0.06 -0.09 -0.10 -0.04 -0.08 -0.01 36 1 0.06 -0.01 0.06 0.07 -0.04 0.10 0.01 -0.07 0.06 37 1 -0.05 0.03 0.01 -0.07 0.04 0.01 -0.02 0.02 0.00 38 1 -0.05 0.02 -0.06 -0.08 0.02 -0.08 -0.03 0.00 -0.03 39 1 0.02 -0.02 0.10 0.02 -0.05 0.15 0.01 -0.03 0.06 40 6 -0.06 0.00 -0.03 0.02 -0.01 -0.01 -0.01 0.01 0.01 41 6 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.04 -0.07 0.13 0.02 -0.04 -0.03 -0.02 0.05 0.02 43 1 0.09 0.10 -0.06 0.00 -0.04 -0.01 -0.02 0.03 0.02 44 1 -0.08 -0.03 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 45 1 -0.08 -0.11 0.05 0.01 0.00 -0.01 0.00 0.01 0.00 46 1 0.01 0.15 -0.09 0.00 -0.02 0.00 0.00 0.01 0.01 47 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 48 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 49 1 -0.05 -0.01 -0.02 0.01 0.00 -0.01 0.04 0.01 0.01 50 1 -0.05 0.00 -0.02 0.01 0.00 -0.01 0.04 0.00 0.01 51 1 -0.05 -0.01 0.01 0.02 0.00 0.00 0.04 0.01 -0.01 52 1 0.03 -0.01 0.02 -0.02 0.00 -0.01 -0.03 0.01 -0.02 53 1 0.03 0.01 0.02 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 54 6 0.03 0.01 0.01 0.01 0.00 0.01 0.10 0.03 0.02 55 6 0.02 -0.01 0.01 0.00 -0.02 0.00 0.11 -0.01 0.03 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.01 58 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 59 1 -0.06 -0.05 -0.02 0.00 0.00 0.00 -0.25 -0.21 -0.08 60 1 0.01 -0.02 0.00 -0.01 0.03 0.00 0.05 -0.11 0.01 61 6 -0.02 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 62 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.01 0.02 63 1 0.03 0.00 -0.02 0.01 0.02 0.01 0.11 -0.01 -0.11 64 1 -0.01 -0.02 0.03 0.00 0.03 0.03 -0.06 -0.09 0.12 65 1 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.09 0.04 -0.02 66 1 0.01 -0.01 -0.04 0.00 0.00 -0.01 0.04 -0.03 -0.17 67 1 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.10 0.01 0.10 115 116 117 A A A Frequencies -- 1219.7954 1226.6944 1235.0484 Red. masses -- 1.5154 3.5801 4.2103 Frc consts -- 1.3285 3.1740 3.7838 IR Inten -- 3.7498 2.9844 3.8467 Raman Activ -- 18.6135 6.0003 6.9834 Depolar (P) -- 0.4124 0.3686 0.7001 Depolar (U) -- 0.5840 0.5386 0.8236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.15 0.01 -0.01 -0.17 0.03 -0.02 2 6 0.00 -0.01 0.01 0.00 -0.06 0.06 -0.01 -0.06 0.06 3 6 0.01 0.02 -0.02 0.07 0.05 -0.04 0.09 0.03 -0.02 4 6 -0.04 -0.02 0.01 -0.07 -0.06 0.04 -0.03 -0.03 0.03 5 16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.01 0.03 -0.02 -0.18 0.16 -0.16 -0.17 0.15 -0.15 7 6 0.01 0.00 -0.01 0.01 0.02 -0.02 0.02 0.01 -0.02 8 6 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.01 9 1 -0.02 0.00 -0.02 -0.05 0.00 -0.06 -0.04 -0.03 -0.05 10 1 -0.01 0.03 0.01 -0.06 0.16 0.02 -0.07 0.18 0.02 11 1 0.01 0.01 0.00 0.04 0.03 -0.01 0.05 0.04 -0.01 12 1 0.01 -0.02 -0.02 0.02 -0.07 -0.06 0.02 -0.08 -0.06 13 1 0.01 0.02 0.01 0.02 0.08 0.03 0.02 0.08 0.04 14 6 0.01 0.03 0.00 0.13 -0.09 -0.01 0.19 -0.15 -0.01 15 6 0.02 0.01 0.00 0.03 0.09 -0.01 -0.09 0.14 0.01 16 16 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 17 6 0.03 0.02 0.00 -0.05 0.03 0.01 -0.02 -0.10 0.00 18 1 -0.22 -0.18 0.05 0.10 0.15 -0.01 0.24 0.41 -0.04 19 6 -0.03 -0.03 0.00 -0.05 -0.05 0.00 0.19 0.02 -0.01 20 6 0.04 0.05 0.05 0.10 0.05 0.06 -0.17 -0.09 -0.09 21 6 0.01 -0.02 -0.01 -0.09 -0.04 -0.05 0.05 0.09 0.10 22 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 6 -0.08 0.00 -0.01 -0.01 0.08 0.09 0.00 -0.03 -0.04 24 1 0.38 -0.23 -0.19 0.20 -0.22 -0.20 -0.10 0.17 0.19 25 6 -0.02 0.00 -0.01 0.18 -0.02 -0.02 -0.11 -0.01 -0.01 26 6 0.02 0.00 0.05 -0.15 -0.02 0.06 0.08 0.01 -0.04 27 6 0.03 0.00 0.01 -0.04 0.00 -0.10 0.02 0.00 0.06 28 16 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 29 6 0.05 0.01 -0.03 0.00 0.00 0.02 0.01 0.00 -0.01 30 1 -0.42 -0.04 -0.30 0.21 0.04 0.08 -0.13 -0.03 -0.04 31 6 -0.04 0.00 -0.06 0.02 0.00 0.08 -0.02 0.00 -0.04 32 1 0.12 -0.03 0.48 -0.12 0.02 -0.41 0.07 -0.02 0.24 33 6 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.01 34 6 0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 35 1 -0.03 -0.04 -0.02 0.01 -0.02 0.06 0.00 0.11 -0.13 36 1 0.01 -0.04 0.04 -0.03 0.03 -0.05 0.07 0.07 0.01 37 1 -0.02 0.01 0.00 0.03 -0.01 -0.01 -0.04 0.02 0.00 38 1 -0.03 0.00 -0.02 0.03 -0.02 0.04 -0.05 0.04 -0.06 39 1 0.00 -0.02 0.05 -0.01 0.01 -0.06 0.02 -0.01 0.06 40 6 0.05 0.00 0.01 -0.01 -0.02 -0.04 0.02 0.01 0.02 41 6 -0.03 0.00 -0.02 0.03 0.01 0.01 -0.02 0.00 -0.01 42 1 0.04 0.04 -0.10 0.03 -0.20 0.00 0.00 0.11 -0.03 43 1 -0.05 -0.09 0.03 0.09 -0.05 -0.07 -0.06 -0.01 0.04 44 1 0.05 0.02 0.03 -0.05 -0.02 -0.02 0.04 0.02 0.02 45 1 0.06 0.07 -0.04 -0.04 -0.09 0.02 0.04 0.06 -0.02 46 1 -0.01 -0.11 0.06 0.01 0.06 -0.05 -0.01 -0.07 0.04 47 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.00 0.02 48 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 49 1 -0.04 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 0.00 50 1 -0.04 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 0.00 51 1 -0.06 -0.01 0.01 0.03 0.01 0.00 -0.02 0.00 0.00 52 1 0.06 -0.01 0.03 -0.04 0.01 -0.03 0.03 -0.01 0.02 53 1 0.05 0.02 0.04 -0.04 -0.01 -0.03 0.03 0.01 0.02 54 6 0.03 0.01 0.01 0.04 0.01 0.00 0.00 0.00 -0.01 55 6 0.04 0.00 0.01 0.07 0.03 0.02 0.05 0.05 0.02 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.02 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 58 6 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 59 1 -0.09 -0.08 -0.03 -0.17 -0.16 -0.06 -0.13 -0.13 -0.05 60 1 0.02 -0.04 0.00 0.06 -0.15 0.00 0.07 -0.16 0.00 61 6 -0.02 0.00 -0.01 -0.04 -0.01 -0.02 -0.03 -0.02 -0.01 62 6 0.02 0.00 0.01 0.03 0.00 0.02 0.02 0.00 0.01 63 1 0.04 -0.01 -0.04 0.06 -0.06 -0.10 0.03 -0.08 -0.09 64 1 -0.02 -0.02 0.05 -0.04 -0.07 0.07 -0.03 -0.07 0.02 65 1 -0.03 0.01 -0.01 -0.05 0.02 -0.01 -0.03 0.01 -0.01 66 1 0.02 -0.01 -0.06 0.02 -0.02 -0.11 0.02 -0.02 -0.07 67 1 -0.04 0.00 0.04 -0.07 0.00 0.06 -0.04 0.00 0.04 118 119 120 A A A Frequencies -- 1249.4306 1286.9763 1289.2103 Red. masses -- 2.3378 1.3401 1.3191 Frc consts -- 2.1502 1.3078 1.2918 IR Inten -- 5.7340 0.6644 2.2204 Raman Activ -- 20.7678 397.0964 13.9327 Depolar (P) -- 0.4945 0.2727 0.4620 Depolar (U) -- 0.6617 0.4286 0.6320 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 -0.04 -0.02 0.02 0.03 0.01 -0.01 2 6 -0.02 0.01 -0.01 0.02 0.01 0.00 -0.02 0.00 -0.01 3 6 -0.01 -0.06 0.05 -0.02 -0.01 0.01 0.01 0.01 -0.01 4 6 0.10 0.08 -0.04 0.00 0.03 -0.02 0.00 -0.02 0.02 5 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 -0.10 0.12 0.09 -0.06 0.06 -0.08 0.05 -0.06 7 6 -0.01 0.00 0.00 -0.04 -0.01 0.02 0.03 0.01 -0.01 8 6 0.01 0.00 0.00 0.06 0.02 -0.03 -0.04 -0.01 0.02 9 1 0.01 -0.01 0.01 -0.13 0.43 -0.02 0.11 -0.34 0.02 10 1 0.01 -0.04 0.00 0.13 -0.37 -0.01 -0.09 0.26 0.01 11 1 -0.01 -0.01 0.00 -0.10 -0.03 0.05 0.08 0.02 -0.04 12 1 0.00 0.01 0.01 -0.03 0.14 0.12 0.03 -0.11 -0.09 13 1 -0.01 -0.01 -0.01 -0.04 -0.18 -0.09 0.03 0.13 0.06 14 6 -0.03 0.03 0.00 0.03 -0.06 0.00 -0.01 0.01 0.00 15 6 0.00 -0.03 0.00 -0.02 0.04 0.00 -0.01 -0.02 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.03 0.01 0.01 0.00 -0.02 0.00 18 1 0.00 -0.03 -0.01 0.08 0.12 -0.01 0.05 0.02 -0.01 19 6 -0.01 0.01 0.00 -0.04 0.01 0.00 -0.02 0.02 0.00 20 6 0.01 0.00 0.00 0.02 0.02 0.02 0.01 0.03 0.03 21 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.02 24 1 -0.01 0.00 0.00 0.03 -0.04 -0.04 0.10 -0.08 -0.08 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.01 26 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 -0.03 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 32 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.07 33 6 0.01 0.00 0.00 -0.04 0.02 0.01 -0.01 0.02 0.00 34 6 -0.01 0.00 0.00 0.05 -0.03 -0.03 0.03 -0.02 -0.01 35 1 0.01 0.00 0.02 -0.01 0.20 -0.24 0.01 0.15 -0.15 36 1 -0.01 0.02 -0.02 0.02 -0.34 0.31 0.01 -0.15 0.15 37 1 0.01 -0.01 0.00 -0.08 0.04 0.06 -0.04 0.02 0.03 38 1 0.01 0.00 0.01 -0.10 0.06 -0.15 -0.05 0.03 -0.08 39 1 0.00 0.01 -0.02 0.04 -0.01 0.18 0.02 0.00 0.09 40 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 -0.01 -0.02 41 6 0.00 0.00 0.00 0.02 0.00 0.02 0.06 0.00 0.05 42 1 0.00 0.00 0.01 0.01 -0.13 0.01 0.03 -0.36 0.01 43 1 0.00 0.01 0.00 -0.01 0.18 0.01 -0.03 0.51 0.04 44 1 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.10 0.01 -0.08 45 1 0.00 0.00 0.00 -0.04 -0.06 0.03 -0.09 -0.17 0.07 46 1 0.00 0.01 0.00 0.01 0.06 -0.05 0.02 0.16 -0.13 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 50 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.02 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 54 6 -0.13 -0.07 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 55 6 0.11 0.17 0.03 0.00 -0.01 0.00 0.00 0.02 0.00 56 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.06 0.04 0.02 0.00 0.00 0.00 0.01 0.00 0.00 58 6 -0.09 0.03 -0.02 0.01 0.00 0.00 -0.01 0.01 0.00 59 1 -0.35 -0.41 -0.13 0.02 0.02 0.01 -0.03 -0.04 -0.01 60 1 0.22 -0.53 -0.01 -0.01 0.02 0.00 0.02 -0.05 0.00 61 6 -0.07 -0.05 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 62 6 0.03 0.00 0.03 0.01 -0.01 0.01 -0.02 0.01 -0.01 63 1 0.06 -0.25 -0.24 0.02 -0.05 -0.07 -0.03 0.09 0.11 64 1 -0.06 -0.21 0.00 -0.01 0.07 0.08 0.02 -0.11 -0.13 65 1 -0.05 0.03 -0.04 -0.02 0.01 -0.01 0.04 -0.01 0.02 66 1 0.03 -0.04 -0.14 0.01 0.00 -0.04 -0.02 -0.01 0.07 67 1 -0.08 -0.02 0.06 -0.03 0.01 0.04 0.04 -0.01 -0.06 121 122 123 A A A Frequencies -- 1293.4445 1296.3498 1297.6515 Red. masses -- 1.2905 1.1491 1.2475 Frc consts -- 1.2720 1.1377 1.2376 IR Inten -- 1.5977 0.1226 9.0383 Raman Activ -- 53.2857 8.0096 48.4705 Depolar (P) -- 0.3070 0.7204 0.6669 Depolar (U) -- 0.4698 0.8375 0.8002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 2 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 4 6 0.00 0.02 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.03 0.03 0.00 0.00 0.00 0.10 -0.03 0.04 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 8 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 -0.02 9 1 -0.06 0.15 -0.02 0.00 -0.01 0.00 -0.10 0.27 -0.02 10 1 0.02 -0.06 -0.01 0.00 0.01 0.00 0.10 -0.24 0.02 11 1 -0.03 0.00 0.02 0.00 0.00 0.00 -0.06 -0.01 0.03 12 1 -0.01 0.04 0.03 0.00 0.00 0.00 -0.02 0.08 0.07 13 1 -0.01 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.10 -0.05 14 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 18 1 -0.09 -0.09 0.02 0.00 0.00 0.00 -0.07 -0.04 0.01 19 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 20 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 24 1 0.10 -0.05 -0.04 0.00 0.00 0.00 0.04 -0.01 -0.01 25 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 26 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.01 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 0.01 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 30 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.02 31 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.01 0.08 0.00 -0.01 0.00 0.01 0.00 0.04 33 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 34 6 -0.04 0.03 0.03 0.00 0.00 0.00 -0.02 0.02 0.01 35 1 0.00 -0.18 0.19 0.00 0.00 0.00 -0.01 -0.15 0.13 36 1 0.00 0.32 -0.28 0.00 0.00 0.00 0.00 0.19 -0.17 37 1 0.06 -0.03 -0.06 0.00 0.00 0.00 0.04 -0.02 -0.03 38 1 0.07 -0.05 0.12 0.00 0.00 0.00 0.04 -0.04 0.08 39 1 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.02 0.00 -0.09 40 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 41 6 0.04 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.01 42 1 0.04 -0.32 -0.01 0.00 -0.01 0.00 0.02 -0.12 -0.01 43 1 -0.03 0.39 0.03 0.00 0.01 0.00 -0.01 0.13 0.01 44 1 -0.07 0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.02 45 1 -0.06 -0.13 0.05 0.00 0.00 0.00 -0.02 -0.05 0.02 46 1 0.02 0.11 -0.10 0.00 0.00 0.00 0.01 0.03 -0.03 47 6 0.00 0.00 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 -0.01 -0.02 0.09 0.01 0.00 0.00 0.00 49 1 -0.03 -0.01 -0.02 -0.59 -0.07 -0.22 -0.05 -0.01 -0.02 50 1 -0.07 -0.01 -0.03 0.60 0.09 0.23 -0.01 0.00 0.00 51 1 -0.02 0.00 0.00 0.03 -0.14 -0.02 -0.01 -0.01 0.00 52 1 0.02 0.00 0.01 -0.23 -0.11 0.08 0.00 -0.01 0.01 53 1 0.01 0.01 0.02 0.25 -0.01 -0.10 0.02 0.00 0.00 54 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 55 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 58 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 59 1 0.08 0.10 0.03 0.01 0.01 0.00 -0.12 -0.16 -0.04 60 1 -0.04 0.10 0.00 0.00 0.01 0.00 0.07 -0.14 0.00 61 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 62 6 0.04 -0.02 0.02 0.00 0.00 0.00 -0.06 0.03 -0.03 63 1 0.06 -0.21 -0.24 0.00 -0.02 -0.02 -0.09 0.35 0.38 64 1 -0.04 0.21 0.23 0.00 0.01 0.02 0.05 -0.28 -0.31 65 1 -0.07 0.02 -0.04 0.00 0.00 0.00 0.09 -0.03 0.07 66 1 0.04 0.01 -0.13 0.00 0.00 -0.01 -0.05 -0.02 0.18 67 1 -0.08 0.03 0.11 -0.01 0.00 0.01 0.11 -0.04 -0.16 124 125 126 A A A Frequencies -- 1327.1869 1346.5845 1353.1990 Red. masses -- 1.8322 1.5200 1.4727 Frc consts -- 1.9015 1.6239 1.5888 IR Inten -- 20.7839 2.6346 4.5748 Raman Activ -- 51.7400 20.9651 58.2326 Depolar (P) -- 0.3319 0.3699 0.4067 Depolar (U) -- 0.4984 0.5401 0.5783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.01 0.01 2 6 0.00 0.01 -0.01 0.05 -0.02 0.05 -0.03 0.00 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.03 0.02 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 -0.03 0.04 -0.04 0.00 -0.01 0.01 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 -0.01 0.06 -0.07 0.07 0.01 0.02 -0.01 7 6 0.00 0.00 0.00 0.04 -0.10 0.01 0.00 0.01 0.00 8 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.01 0.00 0.00 9 1 0.02 -0.05 0.01 -0.13 0.44 -0.05 -0.01 -0.01 -0.01 10 1 0.01 -0.01 0.00 -0.24 0.54 -0.05 0.05 -0.11 0.03 11 1 0.00 -0.01 -0.01 0.00 0.14 0.06 -0.01 -0.02 -0.01 12 1 0.00 0.00 -0.01 -0.01 -0.06 0.07 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.09 -0.01 0.03 -0.01 -0.01 -0.01 14 6 -0.01 -0.01 0.00 0.02 0.04 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.03 0.01 -0.04 -0.04 0.00 0.01 -0.03 -0.02 18 1 0.03 0.03 -0.01 0.01 -0.05 0.00 -0.03 -0.04 0.00 19 6 -0.02 -0.01 0.00 -0.01 0.03 0.00 -0.02 0.03 0.00 20 6 0.03 -0.02 -0.02 -0.01 0.01 0.02 -0.01 0.03 0.03 21 6 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.03 0.05 0.03 -0.01 -0.01 0.05 -0.02 -0.02 24 1 -0.08 0.06 0.05 -0.01 -0.02 -0.01 -0.01 -0.04 -0.04 25 6 0.02 -0.02 0.00 0.00 0.01 0.01 0.01 0.02 0.02 26 6 -0.02 0.01 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 27 6 -0.11 -0.03 0.04 -0.01 0.00 0.00 -0.02 0.00 -0.01 28 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.13 0.03 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 30 1 0.23 0.01 0.29 0.03 0.00 0.03 0.06 0.00 0.05 31 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.03 -0.02 0.24 0.00 0.00 0.01 -0.01 0.00 0.01 33 6 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.10 0.08 34 6 0.00 -0.01 -0.01 0.02 0.01 0.00 0.04 0.04 0.01 35 1 0.00 -0.03 0.03 0.03 0.22 -0.18 0.04 0.42 -0.42 36 1 -0.01 -0.11 0.09 -0.01 0.08 -0.06 -0.01 0.38 -0.31 37 1 0.00 -0.01 0.03 -0.03 0.02 -0.05 -0.05 0.07 -0.12 38 1 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.10 -0.06 0.02 39 1 0.00 0.01 0.02 0.01 -0.02 0.01 0.01 -0.11 0.01 40 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 41 6 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 42 1 0.02 -0.12 -0.01 -0.02 0.09 0.02 -0.06 0.28 0.05 43 1 0.05 -0.30 -0.05 0.01 -0.03 0.00 0.01 0.07 0.01 44 1 0.00 -0.06 0.03 0.01 0.01 0.00 0.03 0.05 -0.01 45 1 -0.01 0.04 -0.01 0.01 0.02 0.00 0.03 0.02 -0.01 46 1 0.00 0.00 0.04 -0.01 0.00 0.01 -0.01 -0.02 -0.01 47 6 0.09 0.01 0.08 0.01 0.00 0.01 0.02 0.00 0.02 48 6 -0.01 0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 49 1 -0.45 -0.08 -0.23 -0.05 -0.01 -0.03 -0.09 -0.02 -0.05 50 1 -0.43 -0.03 -0.21 -0.05 0.00 -0.02 -0.09 0.00 -0.04 51 1 -0.20 -0.04 0.03 -0.02 0.00 0.00 -0.04 -0.01 0.01 52 1 0.08 -0.07 0.10 0.01 -0.01 0.01 0.01 -0.02 0.02 53 1 0.06 0.07 0.11 0.00 0.01 0.01 0.00 0.01 0.02 54 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.01 0.00 55 6 0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 0.01 -0.01 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 58 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 59 1 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.01 0.03 0.00 60 1 0.00 0.00 0.00 0.04 -0.06 0.00 -0.02 0.03 0.00 61 6 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 0.04 62 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 63 1 0.00 -0.02 -0.02 -0.05 0.24 0.23 0.05 -0.18 -0.18 64 1 0.00 0.00 0.00 -0.03 0.18 0.22 0.03 -0.20 -0.23 65 1 0.00 0.00 0.00 -0.03 0.02 0.08 0.03 -0.02 -0.06 66 1 0.00 0.00 0.00 0.01 -0.06 0.00 -0.02 0.06 0.01 67 1 0.00 0.00 0.00 -0.04 -0.04 -0.03 0.04 0.04 0.02 127 128 129 A A A Frequencies -- 1354.6343 1356.2946 1380.6291 Red. masses -- 1.4502 1.4314 3.5381 Frc consts -- 1.5679 1.5513 3.9735 IR Inten -- 0.9410 10.9174 4.2560 Raman Activ -- 99.0173 77.1510 10.3472 Depolar (P) -- 0.5299 0.4763 0.6618 Depolar (U) -- 0.6927 0.6453 0.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.06 -0.02 0.03 2 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.10 0.11 -0.10 3 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.02 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.07 -0.06 0.07 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.13 0.12 -0.11 7 6 0.05 -0.10 0.03 0.00 -0.01 0.00 0.06 -0.10 0.05 8 6 -0.02 0.02 -0.03 0.00 0.00 0.00 -0.03 0.04 -0.02 9 1 -0.11 0.39 -0.04 -0.01 0.03 0.00 -0.01 0.24 0.02 10 1 -0.15 0.35 0.01 -0.01 0.03 0.00 -0.10 0.26 0.07 11 1 -0.01 0.10 0.03 0.00 0.01 0.00 -0.01 -0.03 -0.07 12 1 0.00 -0.07 0.07 0.00 -0.01 0.01 0.07 -0.17 0.05 13 1 0.09 -0.04 0.03 0.01 0.00 0.00 0.10 -0.15 0.06 14 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.08 -0.12 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 0.05 0.02 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.16 0.14 -0.04 18 1 0.01 0.00 0.00 0.00 0.01 0.00 0.11 0.24 -0.04 19 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.04 -0.04 0.01 20 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.04 -0.05 21 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.05 0.02 0.03 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.01 -0.01 0.02 -0.01 -0.11 0.05 0.03 24 1 0.00 0.01 0.01 0.02 -0.01 -0.02 -0.05 0.10 0.08 25 6 0.00 -0.01 -0.01 0.03 0.02 0.03 0.02 -0.02 -0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 0.01 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 30 1 -0.02 0.00 -0.02 0.07 0.01 0.05 -0.02 0.00 -0.01 31 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 33 6 0.01 0.04 -0.03 0.01 0.04 -0.03 -0.05 -0.10 0.05 34 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.01 0.05 -0.03 35 1 -0.01 -0.12 0.13 -0.02 -0.18 0.18 -0.04 0.00 -0.13 36 1 0.00 -0.13 0.10 0.01 -0.14 0.12 -0.01 0.20 -0.19 37 1 0.02 -0.02 0.04 0.02 -0.03 0.05 0.05 0.03 0.08 38 1 0.03 0.02 -0.01 0.04 0.03 -0.01 -0.05 -0.17 0.11 39 1 0.00 0.04 0.00 -0.01 0.05 -0.01 -0.02 -0.17 0.09 40 6 0.00 0.02 0.00 0.04 -0.15 -0.03 0.03 -0.04 -0.02 41 6 0.01 0.00 0.00 -0.04 0.02 0.04 0.00 0.02 0.01 42 1 0.02 -0.12 -0.01 -0.10 0.67 0.03 0.04 -0.06 -0.06 43 1 0.00 -0.05 -0.01 -0.02 0.53 0.06 -0.02 0.15 0.02 44 1 -0.01 -0.02 0.01 0.04 0.15 -0.04 -0.03 -0.03 0.04 45 1 -0.02 0.00 0.00 0.12 -0.06 -0.04 0.02 -0.10 -0.02 46 1 0.00 0.01 0.01 -0.01 -0.10 -0.09 0.02 -0.08 -0.03 47 6 -0.01 0.00 -0.01 0.03 0.00 0.02 -0.01 0.00 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 49 1 0.03 0.01 0.02 -0.11 -0.02 -0.06 0.04 0.01 0.02 50 1 0.03 0.00 0.02 -0.11 -0.01 -0.05 0.04 0.00 0.02 51 1 0.01 0.00 0.00 -0.05 -0.01 0.01 0.02 0.00 0.00 52 1 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 0.01 -0.01 53 1 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 -0.01 -0.01 54 6 0.03 -0.02 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.02 55 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.09 0.01 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 59 1 0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.09 0.02 60 1 -0.03 0.05 0.00 0.00 0.00 0.00 -0.08 0.08 0.00 61 6 0.00 0.10 0.08 0.00 0.00 0.00 0.00 -0.07 -0.05 62 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.02 0.02 0.01 63 1 0.08 -0.30 -0.30 0.00 -0.01 -0.01 -0.07 0.05 0.09 64 1 0.05 -0.35 -0.41 0.00 -0.01 -0.01 -0.03 0.20 0.26 65 1 0.06 -0.04 -0.11 0.00 0.00 0.00 -0.01 0.03 0.00 66 1 -0.03 0.11 0.02 0.00 0.00 0.00 0.02 -0.09 -0.05 67 1 0.08 0.07 0.04 0.00 0.00 0.00 -0.05 -0.07 -0.03 130 131 132 A A A Frequencies -- 1387.4184 1394.8444 1403.1253 Red. masses -- 3.3500 2.8566 1.9707 Frc consts -- 3.7994 3.2745 2.2860 IR Inten -- 0.2586 4.0573 3.9318 Raman Activ -- 32.9088 628.8079 227.0424 Depolar (P) -- 0.6812 0.4440 0.5394 Depolar (U) -- 0.8104 0.6150 0.7008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.01 0.00 0.01 -0.02 0.01 -0.01 2 6 0.20 -0.02 0.04 0.11 0.03 -0.02 0.10 -0.01 0.02 3 6 -0.10 -0.05 0.04 -0.05 -0.02 0.02 -0.06 -0.02 0.01 4 6 -0.05 0.07 -0.07 0.00 0.02 -0.02 -0.01 0.04 -0.03 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 -0.15 0.13 0.00 -0.06 0.05 0.09 -0.09 0.09 7 6 -0.05 0.03 -0.03 -0.02 -0.01 0.00 -0.02 0.01 -0.01 8 6 0.00 -0.04 0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.01 9 1 0.11 -0.24 0.05 0.09 -0.10 0.05 0.05 -0.09 0.02 10 1 -0.09 0.17 -0.13 -0.10 0.20 -0.06 -0.05 0.09 -0.06 11 1 0.03 0.08 0.07 0.02 0.03 0.02 0.02 0.12 0.11 12 1 -0.06 0.10 -0.05 -0.01 0.01 -0.02 -0.08 0.14 0.01 13 1 -0.05 0.16 -0.02 0.00 0.05 0.01 -0.02 0.18 -0.01 14 6 -0.02 -0.05 0.01 -0.02 -0.10 0.01 0.00 -0.02 0.00 15 6 -0.01 0.01 0.00 -0.12 0.04 0.02 -0.02 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.09 -0.01 0.20 0.03 -0.04 0.03 0.01 -0.01 18 1 0.09 0.10 -0.02 0.08 0.23 -0.02 0.03 0.05 -0.01 19 6 -0.03 -0.02 0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.00 20 6 0.05 -0.08 -0.08 -0.03 0.08 0.07 0.00 0.01 0.00 21 6 0.10 0.02 0.04 -0.09 -0.02 -0.03 -0.01 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.17 0.08 0.05 0.15 -0.07 -0.04 0.01 0.00 0.00 24 1 -0.11 0.17 0.15 0.13 -0.16 -0.15 0.01 -0.01 -0.01 25 6 0.03 -0.03 -0.03 -0.03 0.02 0.02 0.00 0.00 0.00 26 6 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 30 1 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 33 6 -0.02 -0.07 0.04 -0.04 -0.01 -0.01 -0.01 0.00 0.00 34 6 0.02 0.02 -0.01 -0.03 0.03 -0.04 -0.01 0.01 -0.02 35 1 0.01 0.20 -0.22 -0.07 -0.37 0.23 -0.01 -0.04 0.02 36 1 -0.05 0.05 -0.07 0.07 0.12 -0.07 0.01 0.02 -0.01 37 1 0.00 0.03 0.02 0.12 -0.02 0.19 0.04 0.00 0.08 38 1 -0.06 -0.07 0.03 0.07 -0.17 0.16 0.02 -0.07 0.06 39 1 0.00 -0.09 0.05 -0.05 -0.11 0.13 -0.02 -0.05 0.07 40 6 0.05 -0.05 -0.03 -0.04 0.04 0.02 0.00 0.00 0.00 41 6 0.00 0.04 0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 42 1 0.06 -0.12 -0.10 -0.05 0.11 0.08 0.00 0.01 0.01 43 1 -0.03 0.20 0.03 0.03 -0.14 -0.02 0.00 -0.01 0.00 44 1 -0.06 -0.09 0.08 0.07 0.12 -0.11 0.01 0.02 -0.01 45 1 0.02 -0.19 -0.03 0.00 0.21 0.03 0.00 0.02 0.00 46 1 0.04 -0.15 -0.04 -0.05 0.18 0.01 -0.01 0.02 0.00 47 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 49 1 0.06 0.01 0.03 -0.06 -0.01 -0.03 -0.01 0.00 0.00 50 1 0.06 0.01 0.03 -0.06 -0.01 -0.03 -0.01 0.00 0.00 51 1 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 52 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 53 1 0.01 -0.01 -0.02 -0.02 0.01 0.02 0.00 0.00 0.00 54 6 0.01 0.04 0.01 -0.01 0.03 0.01 0.00 -0.03 0.00 55 6 -0.02 -0.12 -0.02 -0.04 -0.07 -0.02 0.14 0.06 0.04 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 6 0.04 -0.05 0.00 0.05 -0.03 0.01 -0.12 0.02 -0.03 58 6 -0.02 0.10 0.01 -0.02 0.07 0.00 0.05 -0.11 0.00 59 1 -0.06 -0.18 -0.04 -0.04 -0.14 -0.03 0.08 0.27 0.06 60 1 0.14 -0.17 0.01 0.11 -0.15 0.01 -0.18 0.28 -0.01 61 6 0.01 0.07 0.04 0.01 0.03 0.02 -0.03 -0.02 -0.01 62 6 -0.01 -0.03 -0.02 0.01 -0.02 -0.02 -0.04 0.04 0.08 63 1 0.06 -0.05 -0.08 0.01 -0.04 -0.04 0.02 0.10 0.07 64 1 0.03 -0.12 -0.19 0.01 0.02 -0.02 0.00 -0.23 -0.15 65 1 -0.02 -0.03 0.05 -0.05 -0.02 0.08 0.21 0.04 -0.34 66 1 -0.01 0.11 0.08 0.00 0.08 0.08 -0.02 -0.18 -0.32 67 1 0.03 0.10 0.07 -0.02 0.09 0.07 0.18 -0.25 -0.26 133 134 135 A A A Frequencies -- 1410.1539 1411.4846 1412.7118 Red. masses -- 1.6985 1.2936 1.3844 Frc consts -- 1.9900 1.5185 1.6279 IR Inten -- 1.5999 4.5479 2.1378 Raman Activ -- 108.5228 123.5616 19.0382 Depolar (P) -- 0.3962 0.3537 0.5007 Depolar (U) -- 0.5675 0.5226 0.6673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.06 0.02 9 1 0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.03 -0.06 0.01 0.00 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.05 -0.03 -0.22 -0.19 12 1 0.00 0.00 0.00 -0.04 0.06 0.02 0.15 -0.23 -0.07 13 1 0.00 0.00 0.00 0.00 0.07 -0.01 -0.02 -0.28 0.01 14 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 -0.02 0.01 -0.02 -0.01 0.00 18 1 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.02 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.04 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.07 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.15 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 34 6 0.00 0.00 -0.01 -0.03 0.05 -0.11 -0.01 0.01 -0.03 35 1 0.00 0.00 0.00 0.02 0.06 -0.04 0.01 0.01 -0.01 36 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.01 0.01 37 1 0.01 0.00 0.03 0.24 -0.03 0.49 0.05 -0.01 0.11 38 1 0.01 -0.02 0.02 0.20 -0.39 0.31 0.05 -0.08 0.07 39 1 0.00 -0.01 0.03 -0.08 -0.21 0.48 -0.02 -0.04 0.11 40 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 -0.03 0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 42 1 -0.03 0.13 0.02 0.00 0.01 0.00 0.00 0.01 0.00 43 1 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.05 0.10 -0.07 -0.04 -0.08 0.06 -0.03 -0.07 0.06 45 1 0.05 0.12 0.00 -0.03 -0.10 -0.01 -0.03 -0.09 -0.01 46 1 -0.03 0.09 -0.04 0.03 -0.10 0.03 0.02 -0.09 0.03 47 6 -0.10 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.09 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.28 0.03 0.12 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.27 0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.43 0.10 -0.23 0.00 0.00 0.00 0.01 0.00 0.00 52 1 0.36 0.26 0.01 0.00 0.00 0.00 0.01 0.00 0.00 53 1 0.43 -0.12 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 55 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.05 -0.02 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.02 0.01 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.06 0.00 59 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.12 -0.02 60 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.09 -0.13 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 62 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.03 0.09 63 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.03 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.08 0.05 65 1 0.00 0.00 0.00 -0.06 -0.01 0.10 0.22 0.04 -0.39 66 1 0.00 0.00 0.00 0.01 0.04 0.11 -0.02 -0.14 -0.42 67 1 0.00 0.00 0.00 -0.06 0.07 0.07 0.24 -0.25 -0.27 136 137 138 A A A Frequencies -- 1412.8954 1414.3586 1419.7853 Red. masses -- 1.3118 1.4163 1.6956 Frc consts -- 1.5429 1.6693 2.0138 IR Inten -- 1.5348 2.0743 7.2438 Raman Activ -- 219.1960 165.5110 116.6766 Depolar (P) -- 0.3460 0.3808 0.4963 Depolar (U) -- 0.5141 0.5516 0.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.06 0.01 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.04 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.02 -0.11 -0.04 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 -0.03 0.05 -0.01 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.04 -0.05 0.03 0.00 0.00 0.00 11 1 0.01 0.05 0.04 0.05 0.39 0.33 0.00 0.00 0.00 12 1 -0.03 0.05 0.02 -0.26 0.41 0.15 0.00 0.00 0.00 13 1 0.00 0.06 0.00 0.05 0.49 -0.01 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.06 -0.02 -0.01 -0.01 0.00 0.00 -0.04 -0.02 -0.02 24 1 0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.02 0.02 25 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.06 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.03 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.13 -0.02 -0.03 30 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 -0.10 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 32 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 -0.19 33 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 -0.08 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.04 0.00 -0.09 -0.01 0.00 -0.02 0.00 0.00 0.00 38 1 -0.03 0.08 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 39 1 0.01 0.05 -0.10 0.00 0.01 -0.02 0.00 0.00 0.00 40 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.02 0.12 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 -0.03 0.08 0.02 0.00 -0.01 0.00 0.03 -0.12 -0.02 43 1 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.04 0.02 0.02 44 1 -0.20 -0.40 0.32 0.01 0.03 -0.02 0.00 0.01 -0.01 45 1 -0.16 -0.51 -0.06 0.01 0.03 0.00 -0.01 0.01 0.01 46 1 0.13 -0.49 0.17 -0.01 0.03 -0.01 0.00 0.03 0.00 47 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.11 0.01 0.05 48 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.13 -0.02 -0.01 49 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.25 -0.04 -0.15 50 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.25 -0.02 -0.14 51 1 0.07 0.02 -0.04 0.00 0.00 0.00 0.37 0.10 -0.25 52 1 0.07 0.04 0.01 0.00 0.00 0.00 0.43 0.19 0.15 53 1 0.08 -0.02 0.00 0.00 0.00 0.00 0.48 -0.06 0.12 54 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.08 -0.02 -0.02 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.06 0.00 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 59 1 0.00 0.01 0.00 -0.03 -0.11 -0.02 0.00 0.00 0.00 60 1 -0.01 0.01 0.00 0.07 -0.11 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 62 6 0.00 0.00 -0.01 -0.01 0.01 0.05 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.03 -0.05 -0.03 0.00 0.00 0.00 64 1 0.00 -0.01 0.00 0.00 0.12 0.10 0.00 0.00 0.00 65 1 -0.02 0.00 0.03 0.10 0.02 -0.18 0.00 0.00 0.00 66 1 0.00 0.01 0.03 -0.01 -0.07 -0.21 0.00 0.00 0.00 67 1 -0.02 0.02 0.02 0.11 -0.12 -0.12 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1459.6976 1462.8500 1476.6223 Red. masses -- 4.8676 5.0530 3.1914 Frc consts -- 6.1106 6.3709 4.0998 IR Inten -- 14.5816 15.2018 1.9971 Raman Activ -- 38.4912 19.7549 199.9458 Depolar (P) -- 0.6296 0.4640 0.6524 Depolar (U) -- 0.7727 0.6339 0.7896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.03 -0.10 -0.06 0.04 0.00 0.04 -0.03 2 6 0.11 0.06 -0.04 0.17 0.05 -0.02 -0.01 -0.07 0.07 3 6 -0.11 0.04 -0.04 -0.18 0.07 -0.08 0.00 0.01 -0.01 4 6 0.04 -0.02 0.03 0.05 -0.04 0.04 -0.05 0.01 -0.01 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 -0.07 0.07 0.27 -0.13 0.13 0.07 -0.03 0.03 7 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.02 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 9 1 0.08 -0.07 0.05 0.11 -0.09 0.06 -0.04 0.04 -0.03 10 1 -0.07 0.13 -0.03 -0.09 0.16 -0.04 0.03 -0.07 0.02 11 1 -0.01 0.00 0.01 -0.03 -0.01 0.01 0.00 0.01 0.01 12 1 0.01 -0.02 0.00 0.02 -0.04 -0.04 0.02 0.00 -0.09 13 1 -0.01 0.02 0.00 -0.05 0.01 -0.02 -0.07 -0.05 -0.04 14 6 -0.04 -0.04 0.01 0.02 -0.01 0.00 0.10 0.09 -0.02 15 6 0.11 0.06 -0.02 0.05 0.04 -0.01 -0.13 -0.11 0.03 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.12 0.08 0.02 -0.05 -0.04 0.01 0.13 -0.10 -0.02 18 1 -0.11 -0.11 0.03 -0.11 -0.09 0.03 0.18 0.13 -0.04 19 6 0.05 -0.06 -0.01 0.04 0.00 -0.01 -0.11 0.09 0.02 20 6 0.08 -0.05 -0.04 -0.07 0.03 0.03 0.00 0.02 0.02 21 6 -0.14 0.07 0.05 0.06 -0.03 -0.02 0.08 -0.05 -0.04 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.17 0.08 0.11 -0.08 -0.07 -0.08 -0.06 0.03 0.02 24 1 0.14 -0.10 -0.08 -0.03 0.02 0.02 -0.17 0.09 0.07 25 6 -0.08 -0.06 -0.08 0.04 0.04 0.05 0.05 0.00 0.01 26 6 -0.10 -0.01 -0.11 0.09 0.00 0.09 -0.07 0.00 -0.06 27 6 0.15 0.01 0.12 -0.11 -0.01 -0.09 0.04 0.00 0.04 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.11 -0.04 0.14 0.08 0.03 -0.11 -0.02 -0.01 0.09 30 1 -0.20 -0.03 -0.10 0.14 0.02 0.07 -0.03 0.00 0.01 31 6 0.06 0.02 -0.12 -0.04 -0.02 0.10 0.02 0.01 -0.08 32 1 0.13 0.02 0.07 -0.10 -0.01 -0.06 0.08 0.01 0.09 33 6 0.02 -0.02 0.01 0.01 0.01 0.00 -0.02 0.02 -0.02 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.03 0.13 -0.16 0.01 0.02 0.00 -0.03 -0.08 0.20 36 1 -0.13 -0.10 0.03 0.01 0.00 0.01 0.18 0.11 -0.02 37 1 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.02 0.04 38 1 -0.01 0.01 -0.02 0.05 0.00 0.01 -0.01 -0.04 0.03 39 1 0.00 -0.01 0.01 0.00 0.02 0.04 0.00 0.03 -0.01 40 6 -0.02 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.01 -0.01 41 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 42 1 -0.07 0.29 -0.01 0.04 -0.17 0.02 0.01 -0.02 -0.01 43 1 0.18 -0.11 -0.08 -0.12 0.06 0.06 -0.01 0.01 0.00 44 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.03 45 1 0.02 0.05 -0.01 -0.04 -0.04 0.01 0.08 0.00 -0.03 46 1 -0.01 -0.02 -0.02 0.01 0.00 0.04 -0.01 0.03 -0.06 47 6 0.04 0.01 -0.04 -0.03 -0.01 0.04 0.03 0.01 -0.06 48 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 49 1 -0.25 0.11 0.10 0.19 -0.10 -0.10 -0.27 0.23 0.33 50 1 -0.19 -0.20 0.06 0.14 0.18 -0.07 -0.16 -0.38 0.26 51 1 0.03 0.01 -0.02 -0.01 0.00 0.01 -0.03 -0.01 0.01 52 1 0.04 0.04 -0.02 -0.03 -0.04 0.02 0.03 0.08 -0.07 53 1 0.05 -0.02 -0.03 -0.04 0.02 0.03 0.05 -0.05 -0.09 54 6 0.07 -0.05 0.01 0.15 -0.10 0.03 0.09 -0.04 0.02 55 6 -0.09 0.06 -0.02 -0.18 0.11 -0.03 -0.07 0.03 -0.01 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.06 0.09 0.03 0.12 0.19 0.05 0.05 0.10 0.02 58 6 -0.02 -0.08 -0.01 -0.05 -0.16 -0.03 -0.02 -0.08 -0.01 59 1 -0.09 -0.07 -0.03 -0.20 -0.15 -0.07 -0.12 -0.07 -0.04 60 1 -0.08 0.00 -0.02 -0.16 0.00 -0.04 -0.09 0.01 -0.02 61 6 0.01 -0.01 -0.01 0.02 -0.03 -0.02 0.01 -0.01 0.00 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 -0.07 -0.09 -0.03 -0.14 -0.16 -0.06 -0.04 -0.05 -0.02 64 1 0.00 0.08 0.12 0.00 0.15 0.22 0.00 0.04 0.06 65 1 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 0.02 66 1 0.01 -0.02 0.01 0.01 -0.04 0.01 0.00 -0.02 0.00 67 1 -0.02 0.01 0.02 -0.04 0.02 0.05 -0.01 0.02 0.02 142 143 144 A A A Frequencies -- 1484.3246 1491.6868 1491.8726 Red. masses -- 1.4154 1.0670 1.0602 Frc consts -- 1.8373 1.3988 1.3903 IR Inten -- 11.2761 0.5429 0.5148 Raman Activ -- 169.8570 34.5968 27.0780 Depolar (P) -- 0.3622 0.6805 0.7117 Depolar (U) -- 0.5318 0.8099 0.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.03 -0.02 0.01 0.00 0.01 0.04 0.02 0.02 10 1 0.02 -0.04 0.01 0.00 0.00 0.01 -0.01 0.00 0.05 11 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 12 1 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 13 1 -0.03 -0.03 -0.02 -0.01 0.00 0.00 -0.03 -0.01 -0.02 14 6 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.04 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 18 1 0.08 0.06 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 19 6 -0.04 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.04 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.08 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 -0.03 -0.03 -0.04 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 35 1 -0.01 -0.01 0.05 0.00 0.37 0.42 0.00 -0.04 -0.05 36 1 0.05 0.02 0.00 0.52 0.03 0.13 -0.06 -0.01 -0.01 37 1 -0.02 0.01 0.03 0.11 -0.02 0.18 -0.01 0.00 -0.02 38 1 -0.04 -0.03 0.01 -0.34 -0.07 -0.06 0.04 0.01 0.01 39 1 0.00 0.00 -0.03 -0.02 -0.27 -0.23 0.00 0.03 0.03 40 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 -0.01 0.06 -0.05 -0.01 0.02 -0.17 0.00 0.00 -0.01 43 1 0.08 -0.02 -0.03 0.16 0.04 -0.04 0.01 0.00 0.00 44 1 -0.01 0.00 -0.01 0.02 0.04 -0.04 0.00 0.00 0.00 45 1 0.02 0.03 0.00 -0.10 0.00 0.03 -0.01 0.00 0.00 46 1 0.00 -0.01 -0.03 0.00 0.00 0.10 0.00 0.00 0.01 47 6 -0.04 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.29 -0.31 -0.50 -0.01 0.01 0.02 0.00 0.00 0.00 50 1 0.15 0.50 -0.41 0.00 -0.02 0.02 0.00 0.00 0.00 51 1 0.06 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.02 -0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.05 0.05 0.10 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 55 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.02 0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.00 58 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.05 -0.03 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.00 60 1 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 63 1 -0.01 -0.01 -0.01 0.05 0.01 -0.01 0.55 0.14 -0.10 64 1 0.00 0.01 0.01 0.00 0.04 -0.04 -0.05 0.41 -0.41 65 1 0.02 -0.01 0.01 0.01 0.00 -0.02 0.14 0.00 -0.17 66 1 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.02 -0.31 0.20 67 1 0.00 0.01 0.01 -0.03 -0.01 0.00 -0.32 -0.12 0.05 145 146 147 A A A Frequencies -- 1492.1117 1492.9095 1496.5956 Red. masses -- 1.0647 1.0698 1.3824 Frc consts -- 1.3966 1.4049 1.8243 IR Inten -- 1.1674 3.4060 7.8917 Raman Activ -- 18.6460 155.2886 505.8412 Depolar (P) -- 0.7356 0.3128 0.3315 Depolar (U) -- 0.8476 0.4765 0.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.02 0.02 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.02 -0.03 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 -0.01 7 6 0.00 0.00 0.00 -0.02 -0.02 -0.05 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 -0.01 0.02 9 1 -0.01 -0.01 0.00 0.45 0.22 0.23 -0.02 0.06 0.00 10 1 0.00 0.00 -0.01 -0.13 0.03 0.54 0.02 -0.05 0.01 11 1 0.00 -0.01 -0.01 0.01 0.18 0.16 0.36 0.16 -0.14 12 1 -0.01 0.00 0.02 0.06 0.03 -0.38 -0.08 0.24 -0.26 13 1 0.02 0.00 0.01 -0.34 -0.09 -0.19 0.05 -0.26 0.05 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 18 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.03 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.03 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 24 1 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.07 -0.03 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 26 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 0.03 27 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 33 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 35 1 0.00 0.11 0.12 0.00 0.01 0.01 0.00 -0.02 -0.06 36 1 0.15 0.01 0.04 0.01 0.00 0.00 -0.07 -0.03 0.01 37 1 0.04 -0.01 0.05 -0.01 0.00 -0.01 0.11 -0.05 -0.02 38 1 -0.10 -0.02 -0.02 0.02 0.00 0.01 -0.05 0.06 -0.05 39 1 -0.01 -0.08 -0.07 0.00 0.02 0.02 -0.02 -0.13 -0.03 40 6 0.03 0.01 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 41 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.02 42 1 0.03 -0.06 0.57 0.00 0.00 0.02 0.00 0.03 0.02 43 1 -0.53 -0.12 0.14 -0.02 0.00 0.00 -0.03 -0.04 0.01 44 1 -0.07 -0.15 0.12 0.01 0.00 0.01 -0.33 -0.03 -0.23 45 1 0.33 0.01 -0.11 0.01 -0.01 -0.01 -0.11 0.24 0.09 46 1 0.00 0.00 -0.34 0.00 0.01 -0.01 0.07 -0.25 -0.14 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.02 -0.03 0.00 -0.01 -0.01 -0.04 0.06 0.11 50 1 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.01 -0.09 0.09 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 55 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.05 0.01 58 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 59 1 0.01 0.00 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.02 60 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.01 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 63 1 0.03 0.01 -0.01 -0.04 -0.01 0.01 -0.02 -0.01 -0.01 64 1 0.00 0.02 -0.03 0.00 -0.04 0.03 -0.01 -0.02 0.04 65 1 0.01 0.00 -0.01 -0.04 0.01 0.00 0.21 -0.09 0.13 66 1 0.00 -0.02 0.01 0.00 0.04 -0.01 0.00 -0.15 -0.10 67 1 -0.02 -0.01 0.00 0.02 -0.01 -0.02 0.06 0.17 0.09 148 149 150 A A A Frequencies -- 1497.1709 1497.5306 1497.8449 Red. masses -- 1.0477 1.0504 1.0432 Frc consts -- 1.3837 1.3879 1.3790 IR Inten -- 7.1197 5.2733 6.7664 Raman Activ -- 164.4248 171.9032 16.6460 Depolar (P) -- 0.4187 0.4122 0.7371 Depolar (U) -- 0.5903 0.5838 0.8486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 8 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 9 1 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 -0.01 0.00 10 1 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.02 0.04 11 1 0.07 0.03 -0.03 0.33 0.11 -0.16 -0.30 -0.10 0.15 12 1 -0.02 0.05 -0.04 -0.09 0.22 -0.15 0.09 -0.20 0.12 13 1 0.02 -0.05 0.02 0.12 -0.21 0.09 -0.13 0.19 -0.09 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 34 6 -0.04 0.02 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 35 1 -0.01 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 36 1 -0.01 -0.02 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 37 1 0.51 -0.28 -0.27 -0.22 0.12 0.12 -0.02 0.01 0.01 38 1 0.14 0.36 -0.19 -0.07 -0.16 0.08 -0.01 -0.02 0.01 39 1 -0.08 -0.43 0.15 0.04 0.18 -0.08 0.00 0.01 -0.01 40 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 41 6 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 42 1 0.00 -0.02 0.00 -0.01 -0.03 0.03 0.00 0.00 0.01 43 1 0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 44 1 0.23 0.02 0.16 0.41 0.03 0.28 0.05 0.00 0.03 45 1 0.07 -0.17 -0.06 0.12 -0.30 -0.11 0.01 -0.03 -0.01 46 1 -0.05 0.17 0.10 -0.08 0.30 0.18 -0.01 0.04 0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 50 1 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 60 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 62 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 -0.02 63 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 64 1 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 0.07 65 1 0.04 -0.02 0.02 0.13 -0.05 0.07 0.51 -0.20 0.27 66 1 0.00 -0.03 -0.02 0.00 -0.10 -0.05 0.00 -0.39 -0.18 67 1 0.01 0.03 0.02 0.02 0.10 0.06 0.07 0.35 0.21 151 152 153 A A A Frequencies -- 1499.4646 1502.7251 1508.6964 Red. masses -- 1.8657 1.0387 1.1511 Frc consts -- 2.4715 1.3820 1.5437 IR Inten -- 2.0486 7.9682 8.1867 Raman Activ -- 704.1702 16.1216 671.9964 Depolar (P) -- 0.2863 0.6734 0.3281 Depolar (U) -- 0.4451 0.8048 0.4941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.07 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.05 0.00 0.00 0.00 0.04 0.01 0.02 10 1 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 11 1 0.34 0.06 -0.22 0.00 0.00 0.00 -0.01 -0.03 -0.02 12 1 -0.13 0.23 0.01 0.00 0.00 0.00 -0.01 0.00 0.06 13 1 0.27 -0.16 0.17 0.00 0.00 0.00 0.05 0.02 0.03 14 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.06 -0.05 0.01 0.00 0.00 0.00 0.01 0.01 0.00 19 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 -0.04 0.03 0.03 0.00 0.00 0.00 0.02 -0.01 -0.01 21 6 0.06 -0.05 -0.04 0.00 0.00 0.00 -0.02 0.01 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 24 1 -0.12 0.06 0.04 0.00 0.00 0.00 0.03 -0.01 -0.01 25 6 0.05 0.01 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 26 6 -0.06 0.00 -0.05 0.00 0.00 0.00 0.03 0.00 0.02 27 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.01 -0.04 30 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 31 6 0.02 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.03 32 1 0.05 0.01 0.05 0.00 -0.01 0.00 -0.03 0.00 -0.03 33 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 34 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 35 1 -0.01 0.05 0.10 0.00 0.00 0.00 -0.01 0.15 0.12 36 1 0.13 0.05 0.00 0.00 0.00 0.00 0.18 0.04 0.02 37 1 0.00 -0.01 -0.08 0.00 0.00 0.00 -0.05 0.00 -0.15 38 1 0.17 0.05 0.03 0.00 0.00 0.00 0.26 0.07 0.04 39 1 0.00 0.09 0.13 0.00 0.00 0.00 0.00 0.17 0.19 40 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 0.04 41 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.03 42 1 0.01 0.00 -0.08 0.00 0.00 0.00 -0.02 -0.01 -0.30 43 1 0.05 0.00 0.00 0.00 0.00 0.00 0.30 -0.01 -0.08 44 1 -0.24 -0.02 -0.16 0.00 0.00 0.00 -0.06 -0.19 0.19 45 1 -0.05 0.17 0.06 0.00 0.00 0.00 0.45 0.01 -0.15 46 1 0.05 -0.17 -0.12 0.00 0.00 0.00 -0.02 0.05 -0.44 47 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 0.00 -0.01 49 1 0.04 -0.07 -0.13 -0.04 -0.01 0.01 -0.01 0.04 0.07 50 1 0.01 0.11 -0.11 0.04 0.01 -0.01 0.00 -0.06 0.06 51 1 0.00 0.01 0.00 -0.12 0.69 0.08 0.04 0.02 -0.03 52 1 0.00 0.02 -0.02 -0.37 0.02 -0.34 -0.01 -0.08 0.07 53 1 0.01 -0.01 -0.01 0.34 0.08 0.35 -0.03 0.05 0.09 54 6 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.09 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.06 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.04 0.02 0.00 64 1 0.00 -0.02 0.03 0.00 0.00 0.00 -0.01 0.04 -0.03 65 1 0.26 -0.09 0.10 0.00 0.00 0.00 -0.02 0.00 0.03 66 1 0.00 -0.23 -0.05 0.00 0.00 0.00 0.00 0.05 -0.04 67 1 -0.02 0.15 0.11 0.00 0.00 0.00 0.06 0.03 -0.01 154 155 156 A A A Frequencies -- 1508.7870 1509.1612 1510.0077 Red. masses -- 1.1020 1.1037 1.1508 Frc consts -- 1.4780 1.4810 1.5460 IR Inten -- 3.1370 0.1795 7.2086 Raman Activ -- 322.5552 64.7063 132.1011 Depolar (P) -- 0.3190 0.3504 0.3309 Depolar (U) -- 0.4836 0.5190 0.4972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 3 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 4 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 7 6 0.01 0.00 0.01 0.02 0.00 0.03 -0.03 0.01 -0.05 8 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 9 1 -0.06 -0.02 -0.03 -0.18 -0.05 -0.08 0.32 0.09 0.15 10 1 0.02 0.01 -0.07 0.04 0.02 -0.19 -0.07 -0.06 0.36 11 1 0.00 0.04 0.03 -0.01 0.09 0.10 0.00 -0.19 -0.18 12 1 0.02 0.00 -0.08 0.05 -0.01 -0.21 -0.09 0.00 0.42 13 1 -0.07 -0.02 -0.04 -0.20 -0.05 -0.11 0.37 0.11 0.21 14 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 15 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 19 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 20 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 24 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 -0.01 25 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 26 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 32 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 33 6 0.01 0.01 0.00 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 34 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 35 1 0.00 -0.08 -0.06 -0.01 0.24 0.18 0.00 0.07 0.05 36 1 -0.09 -0.02 -0.01 0.29 0.05 0.03 0.08 0.01 0.01 37 1 0.03 0.00 0.07 -0.10 0.00 -0.23 -0.02 0.00 -0.07 38 1 -0.13 -0.03 -0.02 0.41 0.10 0.06 0.12 0.04 0.01 39 1 0.00 -0.09 -0.09 0.01 0.28 0.30 0.00 0.07 0.09 40 6 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.02 41 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 42 1 -0.01 0.00 -0.10 0.01 0.02 0.15 0.00 0.02 0.12 43 1 0.09 0.00 -0.02 -0.14 0.00 0.03 -0.11 -0.01 0.02 44 1 -0.02 -0.06 0.06 0.04 0.09 -0.08 0.05 0.08 -0.06 45 1 0.14 0.00 -0.05 -0.20 -0.01 0.07 -0.16 -0.02 0.05 46 1 0.00 0.01 -0.14 0.00 -0.01 0.21 0.00 0.00 0.18 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.02 0.04 50 1 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.03 0.04 51 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.05 0.01 -0.03 52 1 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.08 0.08 53 1 -0.01 0.01 0.03 0.00 0.01 0.01 -0.03 0.05 0.10 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 55 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 59 1 0.03 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 60 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 6 0.03 0.05 -0.01 0.01 0.01 0.00 0.01 0.02 0.00 62 6 0.02 0.03 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 63 1 -0.32 -0.13 0.00 -0.08 -0.03 0.00 -0.10 -0.04 0.00 64 1 0.05 -0.27 0.20 0.01 -0.07 0.05 0.02 -0.09 0.06 65 1 0.13 0.04 -0.27 0.03 0.01 -0.07 0.03 0.02 -0.09 66 1 0.03 -0.36 0.33 0.01 -0.09 0.09 0.01 -0.10 0.11 67 1 -0.47 -0.21 0.04 -0.12 -0.06 0.01 -0.15 -0.07 0.01 157 158 159 A A A Frequencies -- 1511.3047 1516.7594 1562.4971 Red. masses -- 1.0848 4.9480 5.7578 Frc consts -- 1.4598 6.7068 8.2822 IR Inten -- 4.3490 6.8181 10.5981 Raman Activ -- 405.4015 23506.4160 615.0533 Depolar (P) -- 0.3471 0.3167 0.2068 Depolar (U) -- 0.5153 0.4810 0.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.12 -0.06 0.03 0.06 0.11 -0.09 2 6 0.00 -0.01 0.01 0.04 0.02 -0.02 -0.01 -0.15 0.14 3 6 0.01 -0.01 0.01 -0.09 0.08 -0.08 -0.12 0.10 -0.10 4 6 -0.02 0.01 -0.01 0.13 -0.08 0.08 0.07 -0.07 0.07 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.00 -0.01 0.21 -0.03 0.06 0.32 -0.07 0.10 7 6 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.03 -0.03 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 9 1 0.06 0.02 0.03 -0.09 -0.05 -0.04 -0.03 0.09 -0.04 10 1 -0.01 -0.02 0.07 0.02 0.03 -0.13 0.03 -0.09 0.08 11 1 -0.01 -0.04 -0.03 0.06 0.05 -0.01 0.00 -0.04 -0.04 12 1 -0.01 -0.01 0.08 -0.01 0.04 -0.07 0.00 0.00 0.04 13 1 0.06 0.02 0.03 -0.01 -0.05 0.00 0.05 -0.02 0.02 14 6 -0.01 -0.01 0.00 0.15 0.15 -0.03 0.02 0.07 0.00 15 6 0.00 0.01 0.00 -0.08 -0.13 0.02 -0.09 -0.13 0.02 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.04 -0.05 -0.01 -0.03 0.22 0.00 18 1 0.00 0.00 0.00 0.20 0.07 -0.04 0.27 0.16 -0.05 19 6 0.01 -0.01 0.00 -0.14 0.08 0.03 0.10 -0.15 -0.02 20 6 0.00 0.00 0.00 0.16 -0.11 -0.09 -0.01 -0.02 -0.03 21 6 0.00 0.00 0.00 -0.08 0.08 0.08 -0.07 0.07 0.06 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 -0.01 0.05 0.07 0.08 -0.02 -0.13 -0.14 24 1 0.01 -0.01 0.00 0.15 -0.04 -0.02 0.21 -0.09 -0.07 25 6 0.00 0.00 0.00 -0.14 -0.06 -0.09 0.09 0.09 0.11 26 6 0.01 0.00 0.01 0.11 0.01 0.08 -0.03 -0.01 0.00 27 6 0.00 0.00 -0.01 -0.02 0.00 -0.04 -0.05 0.00 -0.05 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.00 0.00 0.02 -0.14 0.01 -0.02 0.15 30 1 0.01 0.00 0.00 -0.01 0.00 -0.04 0.15 0.01 0.08 31 6 0.00 0.00 0.00 -0.03 -0.02 0.10 0.02 0.02 -0.11 32 1 0.01 0.00 0.01 -0.10 -0.02 -0.11 0.10 0.01 0.11 33 6 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 34 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 35 1 0.00 0.05 0.03 0.00 -0.08 -0.01 0.01 0.13 -0.04 36 1 0.04 0.00 0.01 -0.03 0.02 -0.01 -0.03 -0.09 0.04 37 1 -0.02 0.00 -0.04 0.09 -0.04 0.02 -0.02 0.00 -0.06 38 1 0.06 0.01 0.01 -0.05 0.02 -0.03 0.04 0.03 -0.01 39 1 0.00 0.05 0.05 -0.01 -0.10 -0.02 0.01 0.03 0.03 40 6 0.00 0.00 0.01 0.01 -0.02 -0.03 -0.01 0.03 0.03 41 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 42 1 0.00 -0.01 -0.04 -0.01 0.08 0.15 0.02 -0.10 -0.06 43 1 0.04 0.00 -0.01 -0.09 -0.05 0.00 -0.03 0.08 0.04 44 1 -0.01 -0.03 0.03 0.11 0.10 -0.04 -0.02 -0.04 0.03 45 1 0.06 0.00 -0.02 -0.16 -0.03 0.04 0.04 -0.02 -0.01 46 1 0.00 0.00 -0.06 -0.01 0.05 0.21 0.00 0.00 -0.04 47 6 0.01 0.00 0.04 0.02 0.00 0.03 -0.01 0.00 -0.02 48 6 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 49 1 -0.01 -0.07 -0.11 -0.04 0.05 0.12 0.00 -0.04 -0.11 50 1 -0.04 0.08 -0.09 -0.02 -0.09 0.10 -0.02 0.06 -0.09 51 1 -0.31 -0.07 0.19 -0.16 -0.03 0.09 0.05 0.01 -0.02 52 1 0.06 0.43 -0.44 0.01 0.16 -0.18 0.01 -0.02 0.03 53 1 0.19 -0.28 -0.51 0.07 -0.11 -0.20 0.00 0.01 0.03 54 6 0.01 0.00 0.00 -0.06 0.00 -0.02 0.05 -0.09 0.00 55 6 0.00 0.00 0.00 0.00 0.04 0.01 -0.06 0.15 0.01 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.01 0.00 -0.03 -0.10 -0.02 -0.04 -0.15 -0.03 58 6 0.00 -0.01 0.00 0.01 0.08 0.01 0.01 0.12 0.02 59 1 -0.02 -0.01 -0.01 0.14 0.08 0.04 0.22 0.13 0.07 60 1 -0.01 0.00 0.00 0.09 -0.03 0.02 0.11 -0.02 0.03 61 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.04 -0.01 62 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 63 1 -0.04 -0.01 0.00 0.10 0.02 -0.02 0.00 -0.07 -0.04 64 1 0.01 -0.03 0.02 -0.02 0.11 -0.04 -0.01 0.11 0.04 65 1 0.01 0.01 -0.03 0.00 -0.02 0.09 -0.01 -0.01 0.04 66 1 0.00 -0.03 0.04 -0.01 0.06 -0.10 0.00 0.02 -0.03 67 1 -0.05 -0.03 0.00 0.12 0.08 0.01 0.03 0.03 0.02 160 161 162 A A A Frequencies -- 1577.7159 1595.2138 1608.4002 Red. masses -- 6.1509 6.7964 7.3327 Frc consts -- 9.0208 10.1899 11.1764 IR Inten -- 9.0599 0.6400 9.8151 Raman Activ -- 3437.6060 25.5241 544.2460 Depolar (P) -- 0.3224 0.7424 0.4509 Depolar (U) -- 0.4876 0.8521 0.6216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.13 0.09 0.04 0.01 0.00 -0.12 -0.15 0.11 2 6 0.00 0.13 -0.12 0.01 0.02 -0.02 0.03 0.17 -0.15 3 6 0.07 -0.05 0.05 0.04 -0.06 0.06 0.13 -0.14 0.14 4 6 0.02 0.02 -0.02 -0.12 0.07 -0.07 -0.18 0.14 -0.13 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.17 0.06 -0.07 -0.12 0.00 -0.01 -0.35 0.05 -0.08 7 6 0.01 -0.03 0.03 0.00 0.00 0.00 0.00 -0.03 0.03 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.03 -0.07 0.03 0.01 -0.02 0.01 0.06 -0.10 0.05 10 1 -0.02 0.07 -0.06 -0.01 0.02 -0.01 -0.04 0.09 -0.07 11 1 0.01 0.03 0.03 -0.01 0.00 0.00 0.00 0.02 0.02 12 1 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 13 1 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 14 6 0.11 0.12 -0.02 -0.08 -0.13 0.02 0.11 0.12 -0.03 15 6 -0.04 -0.09 0.01 0.10 0.16 -0.02 -0.04 -0.10 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.03 0.00 0.05 -0.23 0.00 -0.02 0.07 0.00 18 1 0.14 0.03 -0.03 -0.29 -0.14 0.05 0.15 0.04 -0.03 19 6 -0.04 0.00 0.01 -0.15 0.18 0.03 0.01 -0.04 0.00 20 6 0.10 -0.10 -0.09 0.12 -0.09 -0.07 0.02 -0.04 -0.04 21 6 -0.10 0.12 0.11 -0.03 0.06 0.06 -0.05 0.05 0.05 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 -0.13 -0.14 -0.01 -0.01 -0.01 -0.02 -0.10 -0.10 24 1 0.30 -0.10 -0.07 0.12 -0.02 0.00 0.14 -0.06 -0.04 25 6 0.06 0.08 0.10 -0.05 0.00 -0.01 0.12 0.08 0.10 26 6 0.02 -0.01 0.06 0.11 0.01 0.14 -0.14 -0.01 -0.15 27 6 -0.09 0.00 -0.11 -0.11 0.00 -0.16 0.10 0.00 0.15 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.02 0.22 -0.01 -0.03 0.22 0.01 0.02 -0.17 30 1 0.26 0.03 0.12 0.31 0.04 0.11 -0.26 -0.04 -0.08 31 6 0.03 0.02 -0.16 0.02 0.02 -0.16 -0.02 -0.02 0.12 32 1 0.14 0.01 0.14 0.13 0.01 0.12 -0.10 0.00 -0.08 33 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 34 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 35 1 0.01 0.04 -0.02 -0.01 -0.12 0.05 0.01 0.05 -0.02 36 1 -0.01 -0.02 0.01 0.04 0.10 -0.04 -0.02 -0.03 0.02 37 1 0.01 -0.01 -0.01 0.01 0.00 0.04 0.00 0.00 -0.01 38 1 0.01 0.01 0.00 -0.02 -0.03 0.02 0.00 0.01 -0.01 39 1 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 40 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.02 0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.02 -0.11 -0.05 0.01 -0.02 -0.01 0.01 -0.06 -0.03 43 1 -0.04 0.08 0.04 -0.01 0.01 0.00 -0.03 0.06 0.03 44 1 0.00 -0.02 0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 45 1 0.03 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 46 1 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 47 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.02 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.02 -0.06 -0.15 -0.03 -0.05 -0.14 0.02 0.04 0.11 50 1 -0.04 0.08 -0.13 -0.05 0.07 -0.13 0.04 -0.05 0.10 51 1 0.06 0.01 -0.03 0.06 0.01 -0.03 -0.04 -0.01 0.02 52 1 0.01 -0.02 0.03 0.01 -0.01 0.03 -0.01 0.01 -0.02 53 1 0.00 0.01 0.03 0.01 0.01 0.03 -0.01 0.00 -0.02 54 6 -0.12 0.13 -0.01 0.17 -0.14 0.03 0.19 -0.14 0.03 55 6 0.08 -0.20 -0.01 -0.08 0.20 0.01 -0.07 0.18 0.01 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.05 0.17 0.03 -0.05 -0.15 -0.03 -0.04 -0.13 -0.03 58 6 -0.01 -0.13 -0.02 0.00 0.11 0.01 0.00 0.09 0.01 59 1 -0.25 -0.15 -0.08 0.22 0.14 0.07 0.18 0.12 0.06 60 1 -0.11 0.01 -0.03 0.09 0.00 0.02 0.07 0.00 0.01 61 6 -0.01 0.04 0.01 0.01 -0.04 -0.01 0.01 -0.04 0.00 62 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 1 0.02 0.10 0.05 -0.02 -0.10 -0.05 -0.02 -0.09 -0.04 64 1 0.01 -0.12 -0.06 -0.01 0.11 0.05 -0.01 0.09 0.04 65 1 0.01 0.01 -0.04 -0.01 -0.01 0.03 -0.01 -0.01 0.02 66 1 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 0.01 0.00 67 1 -0.02 -0.03 -0.02 0.01 0.02 0.02 0.01 0.02 0.02 163 164 165 A A A Frequencies -- 1616.1779 3009.4636 3025.4742 Red. masses -- 7.4886 1.0598 1.0700 Frc consts -- 11.5246 5.6553 5.7706 IR Inten -- 6.2596 20.6877 22.7026 Raman Activ -- 217.8329 161.2052 169.9771 Depolar (P) -- 0.7266 0.0833 0.2147 Depolar (U) -- 0.8417 0.1538 0.3535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.17 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.10 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.08 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.15 -0.16 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.15 0.14 0.13 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.11 -0.14 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.05 0.16 0.17 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.32 0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.16 -0.12 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.16 0.02 0.17 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.10 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.02 -0.02 0.16 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.26 0.04 0.07 0.00 0.00 0.01 0.00 0.00 0.00 31 6 0.01 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.09 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.09 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 36 1 -0.04 -0.09 0.04 0.00 0.00 0.00 -0.02 0.04 0.04 37 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 38 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 39 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 40 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.03 0.11 0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.05 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 -0.02 -0.03 -0.01 0.06 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 49 1 -0.03 -0.04 -0.10 0.07 0.63 -0.30 0.00 0.00 0.00 50 1 -0.04 0.05 -0.09 0.27 -0.49 -0.43 0.00 0.00 0.00 51 1 0.04 0.01 -0.02 0.02 0.00 0.04 0.00 0.00 0.00 52 1 0.01 0.00 0.02 -0.03 0.05 0.04 0.00 0.00 0.00 53 1 0.01 0.00 0.02 -0.01 -0.06 0.02 0.00 0.00 0.00 54 6 0.07 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.06 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 60 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.05 -0.06 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 63 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.32 -0.58 0.68 64 1 0.00 0.03 0.01 0.00 0.00 0.00 -0.25 -0.01 -0.02 65 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 67 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.06 0.09 -0.12 166 167 168 A A A Frequencies -- 3025.8727 3026.2332 3026.3061 Red. masses -- 1.0693 1.0664 1.0686 Frc consts -- 5.7686 5.7540 5.7661 IR Inten -- 20.9813 37.4252 12.7901 Raman Activ -- 107.3873 138.4899 231.8894 Depolar (P) -- 0.2769 0.1488 0.1442 Depolar (U) -- 0.4337 0.2591 0.2520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.02 0.01 -0.01 -0.07 0.00 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.10 0.01 -0.18 -0.42 -0.04 0.75 0.10 0.01 -0.19 10 1 -0.07 -0.03 -0.01 0.28 0.12 0.04 -0.07 -0.03 -0.01 11 1 -0.01 0.01 -0.01 0.02 -0.03 0.03 0.00 0.00 0.00 12 1 0.02 0.01 0.00 -0.09 -0.04 -0.01 0.02 0.01 0.00 13 1 -0.02 0.00 0.04 0.10 0.00 -0.16 -0.02 0.00 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 -0.04 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 34 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.24 -0.03 -0.01 0.05 -0.01 0.00 -0.02 0.00 0.00 36 1 -0.25 0.55 0.69 -0.06 0.12 0.15 0.02 -0.04 -0.05 37 1 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.03 0.00 38 1 0.05 -0.10 -0.14 0.01 -0.02 -0.03 0.00 -0.01 -0.01 39 1 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.07 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 42 1 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.24 -0.04 -0.02 43 1 0.00 0.00 0.00 0.07 -0.02 0.21 0.29 -0.10 0.85 44 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 0.03 45 1 0.00 0.00 -0.01 -0.02 0.01 -0.05 -0.07 0.03 -0.19 46 1 0.01 0.00 0.00 0.03 0.01 0.00 0.09 0.02 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.02 0.04 -0.04 0.00 0.01 -0.01 0.01 -0.01 0.01 64 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 -0.01 0.00 -0.01 -0.04 -0.01 0.00 0.01 0.00 66 1 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.01 169 170 171 A A A Frequencies -- 3027.5187 3027.8879 3027.9649 Red. masses -- 1.0350 1.0360 1.0355 Frc consts -- 5.5893 5.5963 5.5936 IR Inten -- 44.9828 14.0960 51.5233 Raman Activ -- 140.9837 48.2771 28.1729 Depolar (P) -- 0.0513 0.4226 0.1578 Depolar (U) -- 0.0977 0.5942 0.2725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 9 1 0.03 0.00 -0.06 0.04 0.00 -0.07 0.04 0.00 -0.08 10 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 11 1 0.01 -0.01 0.02 0.12 -0.13 0.16 0.14 -0.15 0.18 12 1 -0.02 -0.01 0.00 -0.20 -0.09 -0.03 -0.23 -0.11 -0.04 13 1 0.00 0.00 -0.01 0.10 0.00 -0.17 0.11 0.01 -0.19 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 35 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 36 1 0.01 -0.02 -0.02 0.01 -0.01 -0.02 -0.03 0.08 0.10 37 1 0.00 0.01 0.00 0.03 0.06 -0.01 -0.24 -0.49 0.04 38 1 0.00 0.00 0.00 0.02 -0.03 -0.04 -0.13 0.27 0.35 39 1 -0.01 0.00 0.00 -0.07 0.01 0.00 0.51 -0.06 0.02 40 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 43 1 0.00 0.00 0.01 -0.06 0.02 -0.17 0.02 -0.01 0.05 44 1 0.00 0.00 0.00 -0.27 0.35 0.34 0.02 -0.03 -0.03 45 1 0.00 0.00 0.00 -0.16 0.06 -0.43 0.01 0.00 0.03 46 1 0.00 0.00 0.00 0.51 0.10 0.01 -0.04 -0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.03 0.06 -0.07 0.00 0.00 0.00 0.00 -0.01 0.01 64 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 -0.17 -0.58 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 66 1 0.57 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 67 1 -0.19 0.31 -0.38 0.00 0.00 0.01 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3028.0235 3029.0091 3029.3614 Red. masses -- 1.0355 1.0355 1.1013 Frc consts -- 5.5938 5.5978 5.9547 IR Inten -- 26.8567 29.2631 13.3753 Raman Activ -- 318.8484 172.7844 89.4407 Depolar (P) -- 0.0354 0.0328 0.7342 Depolar (U) -- 0.0684 0.0635 0.8467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.07 -0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.25 0.26 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.41 0.20 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.21 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.12 -0.24 0.02 0.01 0.01 0.00 0.00 0.00 0.00 38 1 -0.07 0.14 0.17 0.00 -0.01 -0.01 0.00 0.00 0.00 39 1 0.25 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 44 1 -0.12 0.15 0.15 0.01 -0.01 -0.01 -0.01 0.01 0.01 45 1 -0.07 0.03 -0.20 0.01 0.00 0.01 0.00 0.00 -0.01 46 1 0.22 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 -0.01 48 6 0.00 0.00 0.00 -0.05 -0.01 0.01 0.00 0.02 0.00 49 1 0.00 -0.01 0.00 0.01 0.06 -0.03 0.08 0.61 -0.32 50 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.27 0.46 0.44 51 1 0.01 0.00 0.01 0.22 -0.01 0.45 -0.01 0.01 -0.02 52 1 0.01 -0.01 -0.01 0.26 -0.43 -0.36 0.05 -0.08 -0.07 53 1 0.00 0.01 -0.01 0.08 0.55 -0.24 -0.02 -0.15 0.07 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3075.6035 3083.4153 3083.5145 Red. masses -- 1.0957 1.0972 1.0971 Frc consts -- 6.1067 6.1459 6.1459 IR Inten -- 1.2980 3.9344 4.9377 Raman Activ -- 88.9876 119.4182 97.4944 Depolar (P) -- 0.6718 0.6623 0.7117 Depolar (U) -- 0.8037 0.7969 0.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.11 0.01 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.73 0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.11 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.35 -0.17 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.01 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.11 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.14 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.22 0.22 45 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.03 -0.26 46 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.60 -0.13 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.07 0.02 0.02 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.04 -0.09 0.10 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.62 0.05 0.02 0.01 0.00 0.00 65 1 0.00 0.00 0.00 -0.09 -0.36 -0.06 0.00 -0.01 0.00 66 1 0.00 0.00 0.00 -0.62 -0.03 0.00 -0.01 0.00 0.00 67 1 0.00 0.00 0.00 -0.07 0.15 -0.18 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3084.0969 3091.0603 3094.0937 Red. masses -- 1.0972 1.1026 1.1008 Frc consts -- 6.1488 6.2068 6.2088 IR Inten -- 5.0014 35.0286 40.0006 Raman Activ -- 109.6925 38.7070 99.1828 Depolar (P) -- 0.6917 0.7500 0.5466 Depolar (U) -- 0.8177 0.8571 0.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.08 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.11 0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.41 0.50 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 0.19 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.35 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.07 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.62 -0.06 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.03 -0.09 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.15 -0.33 0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 38 1 -0.06 0.16 0.20 0.00 0.00 0.00 0.01 -0.01 -0.01 39 1 -0.61 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.02 0.09 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.02 -0.12 0.06 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.06 -0.09 -0.09 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.30 -0.47 -0.41 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.11 -0.61 0.29 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 181 182 183 A A A Frequencies -- 3094.6350 3094.8475 3095.2324 Red. masses -- 1.0999 1.1002 1.1001 Frc consts -- 6.2059 6.2087 6.2097 IR Inten -- 30.3058 45.6265 41.8024 Raman Activ -- 88.6294 152.0128 135.8067 Depolar (P) -- 0.4726 0.4850 0.4295 Depolar (U) -- 0.6418 0.6532 0.6009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.02 0.02 -0.02 0.01 -0.02 0.02 0.01 -0.01 0.02 12 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.00 13 1 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.04 35 1 0.01 0.00 0.00 0.01 0.00 0.00 0.28 -0.03 0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 37 1 0.01 0.03 0.00 0.01 0.01 0.00 0.31 0.61 -0.07 38 1 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.19 0.36 0.49 39 1 0.01 0.00 0.00 0.00 0.00 0.00 0.14 -0.04 0.00 40 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.02 -0.03 -0.08 0.00 0.00 0.00 42 1 0.01 0.00 0.00 -0.27 -0.05 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.02 -0.01 0.05 0.00 0.00 0.00 44 1 0.01 -0.01 -0.01 -0.33 0.45 0.42 0.01 -0.01 -0.01 45 1 0.00 0.00 -0.01 0.22 -0.09 0.59 -0.01 0.00 -0.02 46 1 0.00 0.00 0.00 -0.14 -0.04 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.01 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.30 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 65 1 -0.19 -0.64 -0.13 0.00 -0.01 0.00 0.01 0.03 0.01 66 1 -0.14 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 67 1 0.23 -0.36 0.48 0.00 -0.01 0.01 -0.01 0.02 -0.02 184 185 186 A A A Frequencies -- 3096.9162 3101.1741 3106.0888 Red. masses -- 1.1012 1.1026 1.0993 Frc consts -- 6.2226 6.2480 6.2485 IR Inten -- 42.6309 43.0044 40.7610 Raman Activ -- 174.5093 9.5270 18.9089 Depolar (P) -- 0.5296 0.7224 0.1824 Depolar (U) -- 0.6924 0.8389 0.3085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.07 0.02 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.19 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.36 -0.17 -0.07 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.05 -0.03 0.04 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.50 -0.25 -0.10 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.34 0.00 0.59 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.03 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.12 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.22 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.14 -0.07 0.43 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.11 0.00 47 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.40 0.02 -0.77 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.15 -0.24 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.06 0.32 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 187 188 189 A A A Frequencies -- 3106.2719 3106.7735 3189.2692 Red. masses -- 1.0991 1.0991 1.0907 Frc consts -- 6.2484 6.2504 6.5364 IR Inten -- 38.9802 33.5515 13.1929 Raman Activ -- 6.2108 17.9852 196.1522 Depolar (P) -- 0.1040 0.1827 0.4008 Depolar (U) -- 0.1884 0.3090 0.5722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.00 0.00 0.00 34 6 0.00 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 35 1 -0.05 0.00 0.00 0.68 -0.07 0.02 0.00 0.00 0.00 36 1 0.00 0.01 0.01 0.05 -0.13 -0.17 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.01 0.06 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 0.03 0.12 -0.26 -0.35 0.00 0.00 0.00 39 1 -0.04 0.00 0.00 0.50 -0.06 0.03 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.06 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.71 -0.66 0.09 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.08 -0.05 61 6 0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.06 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.06 0.14 -0.16 0.00 0.01 -0.01 0.00 -0.01 0.01 64 1 -0.68 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 65 1 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 1 -0.51 -0.03 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 67 1 -0.15 0.27 -0.34 -0.01 0.02 -0.02 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 3189.6514 3190.6929 3191.1551 Red. masses -- 1.0927 1.0926 1.0926 Frc consts -- 6.5502 6.5535 6.5554 IR Inten -- 2.9942 8.9663 5.1551 Raman Activ -- 45.8080 99.4034 54.6829 Depolar (P) -- 0.4475 0.2805 0.4592 Depolar (U) -- 0.6183 0.4381 0.6294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.06 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.53 0.64 -0.54 -0.02 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.03 0.04 0.01 -0.08 0.10 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 0.02 0.03 0.01 0.01 0.01 0.58 0.50 0.62 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.05 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.53 -0.21 0.81 0.00 0.00 0.00 0.02 0.01 -0.04 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.04 -0.04 0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 3191.6144 3241.9266 3243.1885 Red. masses -- 1.0924 1.0970 1.0935 Frc consts -- 6.5564 6.7932 6.7765 IR Inten -- 10.2335 0.1738 0.4912 Raman Activ -- 65.0814 330.3430 208.2624 Depolar (P) -- 0.2616 0.2776 0.3122 Depolar (U) -- 0.4147 0.4345 0.4758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.60 0.77 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.08 -0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.03 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.19 -0.27 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.13 -0.12 0.02 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.82 0.47 0.25 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 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 16 and mass 31.97207 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 16 and mass 31.97207 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 16 and mass 31.97207 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 16 and mass 31.97207 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 1 and mass 1.00783 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Molecular mass: 552.11076 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 7399.82959******************** X 0.99998 -0.00571 0.00084 Y 0.00571 0.99998 -0.00187 Z -0.00083 0.00188 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01170 0.00130 0.00125 Rotational constants (GHZ): 0.24389 0.02703 0.02614 Zero-point vibrational energy 1404516.4 (Joules/Mol) 335.68748 (Kcal/Mol) Warning -- explicit consideration of 60 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.59 15.20 23.84 25.08 32.39 (Kelvin) 34.24 42.34 49.36 50.07 58.34 71.52 76.99 89.23 116.05 122.12 152.28 164.47 178.44 185.58 193.46 198.47 203.58 253.38 261.86 269.46 273.36 290.04 308.07 322.30 325.17 340.01 359.16 371.30 383.66 411.91 422.57 435.02 440.97 461.91 481.13 530.42 532.83 567.87 578.83 604.81 620.01 643.70 688.40 707.68 723.43 749.30 775.44 787.58 799.77 805.01 808.43 817.93 838.81 843.77 872.47 937.95 948.03 971.69 976.00 990.94 1014.76 1021.64 1030.88 1037.62 1059.70 1068.67 1131.89 1134.11 1138.15 1142.19 1150.18 1187.05 1206.44 1217.35 1221.65 1225.80 1230.45 1237.44 1245.15 1252.07 1254.75 1280.82 1292.03 1306.79 1331.20 1354.66 1368.86 1433.46 1443.31 1456.57 1470.29 1481.55 1535.20 1537.31 1538.16 1540.23 1550.31 1564.02 1564.97 1566.55 1568.94 1594.18 1596.28 1661.36 1727.52 1737.76 1743.19 1747.09 1749.53 1755.01 1764.94 1776.96 1797.65 1851.67 1854.88 1860.98 1865.16 1867.03 1909.52 1937.43 1946.95 1949.01 1951.40 1986.41 1996.18 2006.87 2018.78 2028.89 2030.81 2032.57 2032.84 2034.94 2042.75 2100.18 2104.71 2124.53 2135.61 2146.20 2146.47 2146.81 2147.96 2153.26 2154.09 2154.61 2155.06 2157.39 2162.08 2170.68 2170.81 2171.34 2172.56 2174.43 2182.28 2248.08 2269.98 2295.15 2314.13 2325.32 4329.94 4352.98 4353.55 4354.07 4354.17 4355.92 4356.45 4356.56 4356.65 4358.06 4358.57 4425.10 4436.34 4436.48 4437.32 4447.34 4451.71 4452.48 4452.79 4453.34 4455.77 4461.89 4468.96 4469.23 4469.95 4588.64 4589.19 4590.69 4591.35 4592.02 4664.40 4666.22 Zero-point correction= 0.534952 (Hartree/Particle) Thermal correction to Energy= 0.572565 Thermal correction to Enthalpy= 0.573509 Thermal correction to Gibbs Free Energy= 0.456304 Sum of electronic and zero-point Energies= -3153.279378 Sum of electronic and thermal Energies= -3153.241765 Sum of electronic and thermal Enthalpies= -3153.240821 Sum of electronic and thermal Free Energies= -3153.358026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 359.290 138.233 246.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.811 Rotational 0.889 2.981 38.764 Vibrational 357.512 132.271 163.102 Vibration 1 0.593 1.987 8.441 Vibration 2 0.593 1.987 7.902 Vibration 3 0.593 1.986 7.008 Vibration 4 0.593 1.986 6.908 Vibration 5 0.593 1.985 6.399 Vibration 6 0.593 1.985 6.289 Vibration 7 0.593 1.984 5.868 Vibration 8 0.594 1.983 5.563 Vibration 9 0.594 1.983 5.535 Vibration 10 0.594 1.981 5.232 Vibration 11 0.595 1.978 4.829 Vibration 12 0.596 1.976 4.683 Vibration 13 0.597 1.972 4.392 Vibration 14 0.600 1.962 3.875 Vibration 15 0.601 1.960 3.775 Vibration 16 0.605 1.945 3.344 Vibration 17 0.607 1.938 3.194 Vibration 18 0.610 1.929 3.037 Vibration 19 0.611 1.924 2.961 Vibration 20 0.613 1.919 2.881 Vibration 21 0.614 1.915 2.832 Vibration 22 0.615 1.912 2.784 Vibration 23 0.628 1.872 2.369 Vibration 24 0.630 1.864 2.308 Vibration 25 0.632 1.857 2.255 Vibration 26 0.633 1.854 2.228 Vibration 27 0.638 1.838 2.119 Vibration 28 0.644 1.819 2.008 Vibration 29 0.649 1.805 1.926 Vibration 30 0.650 1.801 1.910 Vibration 31 0.655 1.785 1.830 Vibration 32 0.662 1.763 1.733 Vibration 33 0.667 1.749 1.675 Vibration 34 0.672 1.734 1.618 Vibration 35 0.684 1.699 1.496 Vibration 36 0.688 1.685 1.453 Vibration 37 0.694 1.669 1.404 Vibration 38 0.697 1.661 1.381 Vibration 39 0.707 1.633 1.305 Vibration 40 0.716 1.607 1.239 Vibration 41 0.741 1.537 1.085 Vibration 42 0.742 1.533 1.078 Vibration 43 0.762 1.482 0.982 Vibration 44 0.768 1.465 0.954 Vibration 45 0.783 1.426 0.891 Vibration 46 0.792 1.403 0.856 Vibration 47 0.807 1.367 0.804 Vibration 48 0.835 1.298 0.714 Vibration 49 0.848 1.268 0.679 Vibration 50 0.858 1.244 0.651 Vibration 51 0.876 1.204 0.608 Vibration 52 0.894 1.164 0.568 Vibration 53 0.903 1.145 0.550 Vibration 54 0.911 1.127 0.532 Vibration 55 0.915 1.119 0.525 Vibration 56 0.918 1.114 0.520 Vibration 57 0.924 1.099 0.507 Vibration 58 0.940 1.068 0.480 Vibration 59 0.944 1.061 0.474 Vibration 60 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.130305-209 -209.885040 -483.278163 Total V=0 0.149731D+37 36.175312 83.296734 Vib (Bot) 0.386517-226 -226.412831 -521.334810 Vib (Bot) 1 0.257290D+02 1.410422 3.247617 Vib (Bot) 2 0.196183D+02 1.292661 2.976462 Vib (Bot) 3 0.125043D+02 1.097061 2.526076 Vib (Bot) 4 0.118866D+02 1.075059 2.475416 Vib (Bot) 5 0.919920D+01 0.963750 2.219116 Vib (Bot) 6 0.870402D+01 0.939720 2.163785 Vib (Bot) 7 0.703668D+01 0.847368 1.951136 Vib (Bot) 8 0.603290D+01 0.780526 1.797228 Vib (Bot) 9 0.594753D+01 0.774337 1.782976 Vib (Bot) 10 0.510257D+01 0.707789 1.629744 Vib (Bot) 11 0.415866D+01 0.618953 1.425192 Vib (Bot) 12 0.386169D+01 0.586778 1.351106 Vib (Bot) 13 0.332899D+01 0.522313 1.202670 Vib (Bot) 14 0.255301D+01 0.407053 0.937273 Vib (Bot) 15 0.242450D+01 0.384622 0.885625 Vib (Bot) 16 0.193674D+01 0.287071 0.661006 Vib (Bot) 17 0.179004D+01 0.252863 0.582239 Vib (Bot) 18 0.164615D+01 0.216470 0.498440 Vib (Bot) 19 0.158090D+01 0.198903 0.457992 Vib (Bot) 20 0.151448D+01 0.180263 0.415070 Vib (Bot) 21 0.147484D+01 0.168744 0.388547 Vib (Bot) 22 0.143648D+01 0.157301 0.362199 Vib (Bot) 23 0.114200D+01 0.057664 0.132777 Vib (Bot) 24 0.110278D+01 0.042490 0.097836 Vib (Bot) 25 0.106969D+01 0.029258 0.067369 Vib (Bot) 26 0.105342D+01 0.022601 0.052040 Vib (Bot) 27 0.988502D+00 -0.005022 -0.011564 Vib (Bot) 28 0.926062D+00 -0.033360 -0.076814 Vib (Bot) 29 0.881531D+00 -0.054763 -0.126095 Vib (Bot) 30 0.872984D+00 -0.058994 -0.135838 Vib (Bot) 31 0.831108D+00 -0.080343 -0.184996 Vib (Bot) 32 0.781974D+00 -0.106808 -0.245934 Vib (Bot) 33 0.753362D+00 -0.122996 -0.283209 Vib (Bot) 34 0.725979D+00 -0.139076 -0.320234 Vib (Bot) 35 0.669318D+00 -0.174367 -0.401496 Vib (Bot) 36 0.649802D+00 -0.187219 -0.431088 Vib (Bot) 37 0.628155D+00 -0.201933 -0.464969 Vib (Bot) 38 0.618215D+00 -0.208861 -0.480919 Vib (Bot) 39 0.585165D+00 -0.232722 -0.535862 Vib (Bot) 40 0.557225D+00 -0.253969 -0.584786 Vib (Bot) 41 0.494288D+00 -0.306020 -0.704637 Vib (Bot) 42 0.491496D+00 -0.308480 -0.710301 Vib (Bot) 43 0.453335D+00 -0.343581 -0.791125 Vib (Bot) 44 0.442286D+00 -0.354296 -0.815798 Vib (Bot) 45 0.417591D+00 -0.379249 -0.873253 Vib (Bot) 46 0.404037D+00 -0.393579 -0.906249 Vib (Bot) 47 0.384115D+00 -0.415539 -0.956814 Vib (Bot) 48 0.350011D+00 -0.455918 -1.049791 Vib (Bot) 49 0.336547D+00 -0.472954 -1.089018 Vib (Bot) 50 0.326054D+00 -0.486710 -1.120692 Vib (Bot) 51 0.309716D+00 -0.509037 -1.172100 Vib (Bot) 52 0.294254D+00 -0.531277 -1.223311 Vib (Bot) 53 0.287404D+00 -0.541508 -1.246867 Vib (Bot) 54 0.280729D+00 -0.551713 -1.270366 Vib (Bot) 55 0.277916D+00 -0.556087 -1.280437 Vib (Bot) 56 0.276099D+00 -0.558935 -1.286994 Vib (Bot) 57 0.271129D+00 -0.566824 -1.305159 Vib (Bot) 58 0.260590D+00 -0.584042 -1.344807 Vib (Bot) 59 0.258157D+00 -0.588116 -1.354188 Vib (Bot) 60 0.244620D+00 -0.611507 -1.408048 Vib (V=0) 0.444140D+20 19.647520 45.240087 Vib (V=0) 1 0.262338D+02 1.418862 3.267049 Vib (V=0) 2 0.201247D+02 1.303728 3.001946 Vib (V=0) 3 0.130143D+02 1.114422 2.566052 Vib (V=0) 4 0.123972D+02 1.093322 2.517467 Vib (V=0) 5 0.971278D+01 0.987343 2.273442 Vib (V=0) 6 0.921837D+01 0.964654 2.221198 Vib (V=0) 7 0.755442D+01 0.878201 2.022133 Vib (V=0) 8 0.655358D+01 0.816479 1.880012 Vib (V=0) 9 0.646851D+01 0.810804 1.866946 Vib (V=0) 10 0.562701D+01 0.750278 1.727578 Vib (V=0) 11 0.468861D+01 0.671044 1.545136 Vib (V=0) 12 0.439393D+01 0.642853 1.480223 Vib (V=0) 13 0.386633D+01 0.587299 1.352307 Vib (V=0) 14 0.310151D+01 0.491573 1.131890 Vib (V=0) 15 0.297552D+01 0.473563 1.090419 Vib (V=0) 16 0.250024D+01 0.397982 0.916387 Vib (V=0) 17 0.235856D+01 0.372647 0.858052 Vib (V=0) 18 0.222041D+01 0.346433 0.797693 Vib (V=0) 19 0.215808D+01 0.334068 0.769220 Vib (V=0) 20 0.209488D+01 0.321159 0.739496 Vib (V=0) 21 0.205729D+01 0.313295 0.721388 Vib (V=0) 22 0.202102D+01 0.305570 0.703600 Vib (V=0) 23 0.174666D+01 0.242208 0.557704 Vib (V=0) 24 0.171084D+01 0.233209 0.536983 Vib (V=0) 25 0.168078D+01 0.225510 0.519257 Vib (V=0) 26 0.166606D+01 0.221690 0.510460 Vib (V=0) 27 0.160776D+01 0.206222 0.474843 Vib (V=0) 28 0.155242D+01 0.191010 0.439816 Vib (V=0) 29 0.151346D+01 0.179970 0.414397 Vib (V=0) 30 0.150603D+01 0.177834 0.409479 Vib (V=0) 31 0.146992D+01 0.167293 0.385206 Vib (V=0) 32 0.142816D+01 0.154777 0.356388 Vib (V=0) 33 0.140419D+01 0.147425 0.339459 Vib (V=0) 34 0.138150D+01 0.140352 0.323171 Vib (V=0) 35 0.133546D+01 0.125630 0.289273 Vib (V=0) 36 0.131990D+01 0.120542 0.277559 Vib (V=0) 37 0.130286D+01 0.114897 0.264559 Vib (V=0) 38 0.129510D+01 0.112305 0.258591 Vib (V=0) 39 0.126969D+01 0.103697 0.238770 Vib (V=0) 40 0.124867D+01 0.096446 0.222075 Vib (V=0) 41 0.120308D+01 0.080294 0.184885 Vib (V=0) 42 0.120112D+01 0.079586 0.183254 Vib (V=0) 43 0.117492D+01 0.070007 0.161197 Vib (V=0) 44 0.116755D+01 0.067274 0.154904 Vib (V=0) 45 0.115145D+01 0.061244 0.141019 Vib (V=0) 46 0.114284D+01 0.057986 0.133518 Vib (V=0) 47 0.113051D+01 0.053275 0.122670 Vib (V=0) 48 0.111033D+01 0.045454 0.104661 Vib (V=0) 49 0.110271D+01 0.042463 0.097774 Vib (V=0) 50 0.109692D+01 0.040174 0.092505 Vib (V=0) 51 0.108815D+01 0.036690 0.084482 Vib (V=0) 52 0.108016D+01 0.033488 0.077109 Vib (V=0) 53 0.107672D+01 0.032101 0.073915 Vib (V=0) 54 0.107342D+01 0.030769 0.070848 Vib (V=0) 55 0.107205D+01 0.030214 0.069569 Vib (V=0) 56 0.107117D+01 0.029857 0.068748 Vib (V=0) 57 0.106878D+01 0.028888 0.066518 Vib (V=0) 58 0.106383D+01 0.026873 0.061878 Vib (V=0) 59 0.106271D+01 0.026416 0.060824 Vib (V=0) 60 0.105663D+01 0.023924 0.055086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.509911D+09 8.707494 20.049747 Rotational 0.661146D+08 7.820297 18.006900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000390 0.000001995 -0.000000202 2 6 0.000000234 0.000000425 -0.000000388 3 6 -0.000000756 0.000001571 0.000004470 4 6 0.000001164 0.000005874 -0.000010617 5 16 0.000001203 -0.000002370 0.000003315 6 1 0.000001059 -0.000001077 -0.000001343 7 6 0.000000753 -0.000000022 -0.000000630 8 6 0.000000095 0.000001247 -0.000000118 9 1 0.000000631 0.000000768 -0.000000063 10 1 0.000000057 -0.000000432 -0.000000221 11 1 0.000000505 0.000000224 -0.000000150 12 1 0.000000512 0.000000132 -0.000000342 13 1 0.000000348 -0.000000003 -0.000000043 14 6 0.000000073 0.000000971 -0.000000354 15 6 -0.000000334 0.000000811 0.000000083 16 16 -0.000000852 -0.000001905 0.000001110 17 6 0.000002033 0.000000080 -0.000000556 18 1 0.000000182 0.000000208 -0.000000463 19 6 0.000000941 -0.000001006 0.000000240 20 6 -0.000002368 0.000001403 -0.000000001 21 6 0.000001055 -0.000000114 0.000000186 22 16 0.000000049 -0.000000554 0.000001013 23 6 -0.000003240 -0.000001480 -0.000001296 24 1 -0.000000128 -0.000000367 0.000000086 25 6 0.000000497 -0.000000609 0.000001058 26 6 -0.000000468 -0.000001437 0.000000725 27 6 0.000000614 -0.000000411 0.000000288 28 16 -0.000000224 0.000000045 0.000001368 29 6 -0.000000207 -0.000000599 0.000001782 30 1 -0.000000046 -0.000000574 0.000000735 31 6 -0.000000332 -0.000001895 0.000000210 32 1 -0.000000623 -0.000001070 0.000000783 33 6 -0.000000893 0.000000740 0.000000113 34 6 -0.000000599 -0.000000718 -0.000000066 35 1 -0.000000332 0.000000449 0.000000295 36 1 -0.000000177 -0.000000394 -0.000000076 37 1 -0.000000542 -0.000000116 0.000000160 38 1 -0.000000441 0.000000163 -0.000000249 39 1 -0.000000227 0.000000137 -0.000000305 40 6 0.000001111 -0.000000041 -0.000001915 41 6 -0.000000459 -0.000000476 0.000002452 42 1 -0.000000562 -0.000000203 0.000000874 43 1 -0.000001002 -0.000000389 0.000000481 44 1 -0.000000515 -0.000000621 0.000000509 45 1 -0.000000099 -0.000000848 -0.000000248 46 1 -0.000000504 -0.000000569 0.000000091 47 6 -0.000000434 -0.000000861 0.000000239 48 6 0.000000035 -0.000000852 0.000001338 49 1 -0.000000011 -0.000001479 0.000001137 50 1 0.000000111 -0.000001054 0.000000617 51 1 0.000000007 -0.000001345 0.000001205 52 1 -0.000000220 -0.000001294 0.000001042 53 1 -0.000000060 -0.000001292 0.000001080 54 6 0.000000255 -0.000001994 0.000000479 55 6 -0.000000312 0.000000711 0.000002024 56 16 -0.000004501 0.000000534 0.000001077 57 6 0.000000230 -0.000000345 -0.000001207 58 6 0.000003782 0.000003820 -0.000001304 59 1 -0.000000081 0.000001391 -0.000000703 60 1 0.000000607 0.000000618 -0.000002026 61 6 -0.000000292 0.000003895 -0.000006240 62 6 0.000001313 -0.000004608 0.000001682 63 1 -0.000000292 0.000000503 -0.000000594 64 1 0.000001647 0.000001938 0.000000257 65 1 0.000000929 0.000001351 0.000000303 66 1 -0.000000866 0.000002177 -0.000001753 67 1 0.000001362 0.000001242 -0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010617 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005299 RMS 0.000000842 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00040 0.00068 0.00072 0.00090 0.00191 Eigenvalues --- 0.00197 0.00236 0.00240 0.00243 0.00247 Eigenvalues --- 0.00305 0.00321 0.00335 0.00406 0.01175 Eigenvalues --- 0.01181 0.01195 0.01253 0.01312 0.01389 Eigenvalues --- 0.01407 0.01432 0.01456 0.01465 0.01538 Eigenvalues --- 0.01552 0.01581 0.01591 0.01628 0.01988 Eigenvalues --- 0.02053 0.02089 0.02144 0.02185 0.03099 Eigenvalues --- 0.03127 0.03171 0.03223 0.03399 0.03812 Eigenvalues --- 0.03828 0.03852 0.03922 0.04114 0.04131 Eigenvalues --- 0.04157 0.04191 0.04327 0.04357 0.04360 Eigenvalues --- 0.04369 0.04371 0.04410 0.04512 0.04526 Eigenvalues --- 0.04535 0.04536 0.04551 0.04589 0.04612 Eigenvalues --- 0.04616 0.04618 0.04629 0.04662 0.07827 Eigenvalues --- 0.07833 0.07842 0.07863 0.08130 0.09509 Eigenvalues --- 0.09684 0.10659 0.10683 0.10751 0.10768 Eigenvalues --- 0.10804 0.11055 0.11063 0.11085 0.11159 Eigenvalues --- 0.11267 0.12079 0.12081 0.12099 0.12104 Eigenvalues --- 0.12171 0.13576 0.13585 0.13610 0.13661 Eigenvalues --- 0.13739 0.13889 0.13988 0.14160 0.14202 Eigenvalues --- 0.14663 0.14914 0.15152 0.15185 0.16001 Eigenvalues --- 0.16031 0.16040 0.16146 0.16152 0.16477 Eigenvalues --- 0.16729 0.16955 0.17155 0.17309 0.17776 Eigenvalues --- 0.18095 0.18300 0.18859 0.19424 0.19697 Eigenvalues --- 0.19880 0.19916 0.19927 0.20361 0.21643 Eigenvalues --- 0.22092 0.22426 0.22559 0.22997 0.23218 Eigenvalues --- 0.24018 0.24353 0.24522 0.24725 0.25285 Eigenvalues --- 0.25456 0.25775 0.25875 0.26121 0.28160 Eigenvalues --- 0.28185 0.28228 0.28252 0.29319 0.30804 Eigenvalues --- 0.30953 0.31114 0.31265 0.31751 0.31966 Eigenvalues --- 0.32748 0.32824 0.32840 0.32862 0.33162 Eigenvalues --- 0.33226 0.33228 0.33235 0.33242 0.33322 Eigenvalues --- 0.33323 0.33324 0.33330 0.33337 0.33720 Eigenvalues --- 0.33974 0.34007 0.34172 0.34185 0.34204 Eigenvalues --- 0.34252 0.34265 0.34298 0.34315 0.34370 Eigenvalues --- 0.34593 0.34989 0.35471 0.36038 0.36079 Eigenvalues --- 0.36111 0.36119 0.36191 0.36882 0.37146 Eigenvalues --- 0.39179 0.39276 0.39608 0.40118 0.40757 Eigenvalues --- 0.45003 0.45577 0.46341 0.46875 0.47313 Eigenvalues --- 0.48262 0.48410 0.48555 0.49226 0.49581 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 80.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049135 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00000 0.00000 0.00001 0.00001 2.60977 R2 3.31803 0.00000 0.00000 0.00001 0.00001 3.31804 R3 2.75074 0.00000 0.00000 -0.00001 -0.00001 2.75073 R4 2.69358 0.00000 0.00000 0.00000 0.00000 2.69358 R5 2.85172 0.00000 0.00000 0.00000 0.00000 2.85172 R6 2.59357 0.00000 0.00000 0.00001 0.00001 2.59358 R7 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R8 3.30542 0.00000 0.00000 -0.00003 -0.00003 3.30539 R9 2.75600 0.00000 0.00000 0.00000 0.00000 2.75599 R10 2.90772 0.00000 0.00000 0.00000 0.00000 2.90772 R11 2.07035 0.00000 0.00000 0.00000 0.00000 2.07034 R12 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R13 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R14 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R15 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R16 2.59613 0.00000 0.00000 0.00000 0.00000 2.59614 R17 3.30592 0.00000 0.00000 0.00000 0.00000 3.30593 R18 2.69291 0.00000 0.00000 0.00000 0.00000 2.69291 R19 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R20 3.31822 0.00000 0.00000 0.00000 0.00000 3.31822 R21 2.60829 0.00000 0.00000 0.00000 0.00000 2.60829 R22 2.85306 0.00000 0.00000 0.00000 0.00000 2.85305 R23 2.75562 0.00000 0.00000 0.00001 0.00001 2.75562 R24 2.59361 0.00000 0.00000 0.00000 0.00000 2.59361 R25 3.30763 0.00000 0.00000 0.00000 0.00000 3.30763 R26 2.69503 0.00000 0.00000 0.00000 0.00000 2.69503 R27 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R28 3.31674 0.00000 0.00000 0.00000 0.00000 3.31674 R29 2.60657 0.00000 0.00000 0.00000 0.00000 2.60658 R30 2.85287 0.00000 0.00000 0.00000 0.00000 2.85288 R31 2.75839 0.00000 0.00000 -0.00001 -0.00001 2.75838 R32 2.59168 0.00000 0.00000 0.00000 0.00000 2.59168 R33 3.31466 0.00000 0.00000 0.00000 0.00000 3.31466 R34 2.70306 0.00000 0.00000 0.00000 0.00000 2.70306 R35 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R36 3.27662 0.00000 0.00000 0.00000 0.00000 3.27662 R37 2.58444 0.00000 0.00000 0.00000 0.00000 2.58444 R38 2.85491 0.00000 0.00000 0.00000 0.00000 2.85491 R39 2.03862 0.00000 0.00000 0.00000 0.00000 2.03862 R40 2.90803 0.00000 0.00000 -0.00001 -0.00001 2.90802 R41 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 R42 2.07079 0.00000 0.00000 0.00001 0.00001 2.07080 R43 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R44 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R45 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R46 2.90790 0.00000 0.00000 0.00001 0.00001 2.90791 R47 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R48 2.07075 0.00000 0.00000 0.00000 0.00000 2.07074 R49 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R50 2.06518 0.00000 0.00000 0.00000 0.00000 2.06517 R51 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R52 2.89049 0.00000 0.00000 0.00000 0.00000 2.89049 R53 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R54 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 R55 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R56 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R57 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R58 2.60816 0.00000 0.00000 0.00000 0.00000 2.60816 R59 3.31980 0.00000 0.00000 0.00001 0.00001 3.31980 R60 2.70387 0.00000 0.00000 0.00000 0.00000 2.70387 R61 2.85265 0.00000 0.00000 0.00001 0.00001 2.85266 R62 3.26627 0.00000 0.00000 0.00002 0.00002 3.26628 R63 2.57472 0.00000 0.00000 0.00000 0.00000 2.57472 R64 2.04668 0.00000 0.00000 0.00000 0.00000 2.04667 R65 2.03941 0.00000 0.00000 0.00000 0.00000 2.03941 R66 2.90819 0.00000 0.00000 0.00002 0.00002 2.90820 R67 2.07086 0.00000 0.00000 0.00000 0.00000 2.07085 R68 2.06099 0.00000 0.00000 0.00000 0.00000 2.06098 R69 2.06651 0.00000 0.00000 0.00000 0.00000 2.06650 R70 2.06578 0.00000 0.00000 0.00000 0.00000 2.06577 R71 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 A1 1.93575 0.00000 0.00000 -0.00001 -0.00001 1.93574 A2 2.28544 0.00000 0.00000 0.00001 0.00001 2.28545 A3 2.06190 0.00000 0.00000 -0.00001 -0.00001 2.06189 A4 1.95563 0.00000 0.00000 0.00000 0.00000 1.95563 A5 2.19733 0.00000 0.00000 0.00001 0.00001 2.19734 A6 2.12961 0.00000 0.00000 -0.00001 -0.00001 2.12961 A7 2.00784 0.00000 0.00000 0.00000 0.00000 2.00784 A8 2.14502 0.00000 0.00000 0.00000 0.00000 2.14502 A9 2.12961 0.00000 0.00000 0.00000 0.00000 2.12961 A10 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A11 2.23174 -0.00001 0.00000 -0.00004 -0.00004 2.23170 A12 2.13307 0.00001 0.00000 0.00004 0.00004 2.13311 A13 1.60878 0.00000 0.00000 0.00001 0.00001 1.60878 A14 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A15 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A16 1.91724 0.00000 0.00000 0.00001 0.00001 1.91725 A17 1.90158 0.00000 0.00000 0.00000 0.00000 1.90158 A18 1.91211 0.00000 0.00000 0.00000 0.00000 1.91212 A19 1.85708 0.00000 0.00000 0.00000 0.00000 1.85707 A20 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A21 1.94147 0.00000 0.00000 -0.00001 -0.00001 1.94146 A22 1.93979 0.00000 0.00000 0.00000 0.00000 1.93980 A23 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A24 1.88501 0.00000 0.00000 0.00000 0.00000 1.88501 A25 1.87948 0.00000 0.00000 0.00000 0.00000 1.87948 A26 2.23133 0.00000 0.00000 -0.00001 -0.00001 2.23132 A27 2.13514 0.00000 0.00000 0.00001 0.00001 2.13515 A28 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A29 2.00780 0.00000 0.00000 0.00000 0.00000 2.00780 A30 2.12995 0.00000 0.00000 -0.00001 -0.00001 2.12994 A31 2.14530 0.00000 0.00000 0.00001 0.00001 2.14531 A32 1.60922 0.00000 0.00000 0.00000 0.00000 1.60922 A33 1.95639 0.00000 0.00000 0.00000 0.00000 1.95639 A34 2.12951 0.00000 0.00000 0.00003 0.00003 2.12954 A35 2.19606 0.00000 0.00000 -0.00002 -0.00002 2.19603 A36 1.93605 0.00000 0.00000 0.00000 0.00000 1.93606 A37 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 A38 2.28690 0.00000 0.00000 0.00000 0.00000 2.28690 A39 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A40 2.13574 0.00000 0.00000 0.00000 0.00000 2.13574 A41 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A42 2.00730 0.00000 0.00000 0.00000 0.00000 2.00730 A43 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A44 2.14652 0.00000 0.00000 0.00000 0.00000 2.14652 A45 1.60832 0.00000 0.00000 0.00000 0.00000 1.60832 A46 1.95591 0.00000 0.00000 0.00000 0.00000 1.95591 A47 2.13104 0.00000 0.00000 -0.00003 -0.00003 2.13101 A48 2.19506 0.00000 0.00000 0.00003 0.00003 2.19509 A49 1.93730 0.00000 0.00000 0.00000 0.00000 1.93730 A50 2.06374 0.00000 0.00000 -0.00001 -0.00001 2.06373 A51 2.28211 0.00000 0.00000 0.00002 0.00002 2.28212 A52 2.23428 0.00000 0.00000 -0.00001 -0.00001 2.23428 A53 2.12916 0.00000 0.00000 0.00001 0.00001 2.12917 A54 1.91771 0.00000 0.00000 0.00000 0.00000 1.91771 A55 1.99989 0.00000 0.00000 0.00000 0.00000 1.99989 A56 2.13116 0.00000 0.00000 0.00000 0.00000 2.13116 A57 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A58 1.59885 0.00000 0.00000 0.00000 0.00000 1.59885 A59 1.94477 0.00000 0.00000 0.00000 0.00000 1.94477 A60 2.14203 0.00000 0.00000 0.00000 0.00000 2.14204 A61 2.19634 0.00000 0.00000 0.00000 0.00000 2.19633 A62 1.96331 0.00000 0.00000 0.00000 0.00000 1.96331 A63 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A64 2.23987 0.00000 0.00000 0.00000 0.00000 2.23987 A65 1.96799 0.00000 0.00000 0.00005 0.00005 1.96803 A66 1.92211 0.00000 0.00000 -0.00004 -0.00004 1.92207 A67 1.90052 0.00000 0.00000 0.00001 0.00001 1.90053 A68 1.90463 0.00000 0.00000 0.00000 0.00000 1.90463 A69 1.90789 0.00000 0.00000 -0.00001 -0.00001 1.90788 A70 1.85738 0.00000 0.00000 -0.00001 -0.00001 1.85738 A71 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93120 A72 1.93282 0.00000 0.00000 0.00001 0.00001 1.93283 A73 1.94534 0.00000 0.00000 0.00002 0.00002 1.94537 A74 1.88743 0.00000 0.00000 0.00000 0.00000 1.88742 A75 1.88422 0.00000 0.00000 -0.00001 -0.00001 1.88421 A76 1.88071 0.00000 0.00000 0.00000 0.00000 1.88070 A77 1.96804 0.00000 0.00000 -0.00002 -0.00002 1.96802 A78 1.92043 0.00000 0.00000 0.00003 0.00003 1.92046 A79 1.90097 0.00000 0.00000 0.00000 0.00000 1.90097 A80 1.90549 0.00000 0.00000 -0.00001 -0.00001 1.90548 A81 1.90778 0.00000 0.00000 0.00001 0.00001 1.90778 A82 1.85784 0.00000 0.00000 0.00000 0.00000 1.85784 A83 1.93142 0.00000 0.00000 0.00001 0.00001 1.93143 A84 1.93286 0.00000 0.00000 -0.00001 -0.00001 1.93284 A85 1.94539 0.00000 0.00000 -0.00001 -0.00001 1.94539 A86 1.88746 0.00000 0.00000 0.00000 0.00000 1.88746 A87 1.88384 0.00000 0.00000 0.00001 0.00001 1.88385 A88 1.88075 0.00000 0.00000 0.00000 0.00000 1.88075 A89 2.01276 0.00000 0.00000 0.00000 0.00000 2.01276 A90 1.89362 0.00000 0.00000 0.00000 0.00000 1.89362 A91 1.89265 0.00000 0.00000 0.00000 0.00000 1.89265 A92 1.90781 0.00000 0.00000 0.00000 0.00000 1.90782 A93 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A94 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 A95 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A96 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A97 1.94437 0.00000 0.00000 0.00000 0.00000 1.94437 A98 1.87945 0.00000 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File lengths (MBytes): RWF= 8076 Int= 0 D2E= 0 Chk= 73 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 11 14:33:51 2010.