Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/179463/Gau-7001.inp" -scrdir="/scratch/webmo-13362/179463/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7002. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Oct-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ C22H28O6N3FS ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 N 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 N 10 B14 11 A13 12 D12 0 N 14 B15 15 A14 10 D13 0 C 16 B16 14 A15 15 D14 0 H 17 B17 16 A16 14 D15 0 H 17 B18 16 A17 14 D16 0 H 17 B19 16 A18 14 D17 0 S 16 B20 17 A19 18 D18 0 C 21 B21 16 A20 17 D19 0 H 22 B22 21 A21 16 D20 0 H 22 B23 21 A22 16 D21 0 H 22 B24 21 A23 16 D22 0 O 21 B25 22 A24 23 D23 0 O 21 B26 22 A25 23 D24 0 C 12 B27 11 A26 10 D25 0 C 28 B28 12 A27 11 D26 0 C 29 B29 28 A28 12 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 H 33 B33 32 A32 31 D31 0 H 32 B34 31 A33 30 D32 0 F 31 B35 30 A34 29 D33 0 H 30 B36 29 A35 28 D34 0 H 29 B37 28 A36 33 D35 0 C 11 B38 10 A37 15 D36 0 C 39 B39 11 A38 10 D37 0 C 40 B40 39 A39 11 D38 0 C 41 B41 40 A40 39 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 C 44 B44 43 A43 42 D42 0 O 45 B45 44 A44 43 D43 0 H 46 B46 45 A45 44 D44 0 O 45 B47 44 A46 43 D45 0 H 44 B48 43 A47 42 D46 0 H 44 B49 43 A48 42 D47 0 O 43 B50 42 A49 41 D48 0 H 51 B51 43 A50 42 D49 0 H 43 B52 42 A51 41 D50 0 H 42 B53 41 A52 40 D51 0 H 42 B54 41 A53 40 D52 0 O 41 B55 42 A54 43 D53 0 H 56 B56 41 A55 42 D54 0 H 41 B57 42 A56 43 D55 0 H 40 B58 41 A57 42 D56 0 H 39 B59 11 A58 10 D57 0 H 1 B60 2 A59 3 D58 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.52 B16 1.52 B17 1.09 B18 1.09 B19 1.09 B20 1.77 B21 1.79 B22 1.09 B23 1.09 B24 1.09 B25 1.75 B26 1.75 B27 1.54 B28 1.4245 B29 1.4245 B30 1.4245 B31 1.4245 B32 1.4245 B33 1.09 B34 1.09 B35 1.49 B36 1.09 B37 1.09 B38 1.54 B39 1.309 B40 1.54 B41 1.54 B42 1.54 B43 1.54 B44 1.54 B45 1.5 B46 1.05 B47 1.275 B48 1.09 B49 1.09 B50 1.5 B51 1.05 B52 1.09 B53 1.09 B54 1.09 B55 1.5 B56 1.05 B57 1.09 B58 1.09 B59 1.09 B60 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 109.47122 A17 109.47122 A18 109.47122 A19 120. A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 A25 109.47122 A26 120. A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. A33 120. A34 120. A35 120. A36 120. A37 120. A38 120. A39 120. A40 109.47122 A41 109.47122 A42 109.47122 A43 109.47122 A44 120. A45 120. A46 120. A47 109.47122 A48 109.47122 A49 109.47122 A50 109.47122 A51 109.47122 A52 109.47122 A53 109.47122 A54 109.47122 A55 109.47122 A56 109.47122 A57 120. A58 120. A59 109.47122 D1 120. D2 -120. D3 -180. D4 -180. D5 -60. D6 60. D7 -60. D8 -160.16816 D9 -180. D10 0. D11 0. D12 0. D13 180. D14 0. D15 0. D16 120. D17 -120. D18 180. D19 132.77544 D20 180. D21 -60. D22 60. D23 60. D24 -60. D25 180. D26 -114.98346 D27 -180. D28 0. D29 0. D30 0. D31 180. D32 180. D33 -180. D34 -180. D35 -180. D36 -180. D37 -60. D38 -180. D39 -54.97449 D40 180. D41 -60. D42 -180. D43 180. D44 180. D45 0. D46 -60. D47 60. D48 180. D49 167.7831 D50 60. D51 -60. D52 60. D53 -60. D54 47.7831 D55 60. D56 125.02551 D57 120. D58 60. 32 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,61) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.4245 estimate D2E/DX2 ! ! R12 R(10,15) 1.4245 estimate D2E/DX2 ! ! R13 R(11,12) 1.4245 estimate D2E/DX2 ! ! R14 R(11,39) 1.54 estimate D2E/DX2 ! ! R15 R(12,13) 1.4245 estimate D2E/DX2 ! ! R16 R(12,28) 1.54 estimate D2E/DX2 ! ! R17 R(13,14) 1.4245 estimate D2E/DX2 ! ! R18 R(14,15) 1.4245 estimate D2E/DX2 ! ! R19 R(14,16) 1.52 estimate D2E/DX2 ! ! R20 R(16,17) 1.52 estimate D2E/DX2 ! ! R21 R(16,21) 1.77 estimate D2E/DX2 ! ! R22 R(17,18) 1.09 estimate D2E/DX2 ! ! R23 R(17,19) 1.09 estimate D2E/DX2 ! ! R24 R(17,20) 1.09 estimate D2E/DX2 ! ! R25 R(21,22) 1.79 estimate D2E/DX2 ! ! R26 R(21,26) 1.75 estimate D2E/DX2 ! ! R27 R(21,27) 1.75 estimate D2E/DX2 ! ! R28 R(22,23) 1.09 estimate D2E/DX2 ! ! R29 R(22,24) 1.09 estimate D2E/DX2 ! ! R30 R(22,25) 1.09 estimate D2E/DX2 ! ! R31 R(28,29) 1.4245 estimate D2E/DX2 ! ! R32 R(28,33) 1.4245 estimate D2E/DX2 ! ! R33 R(29,30) 1.4245 estimate D2E/DX2 ! ! R34 R(29,38) 1.09 estimate D2E/DX2 ! ! R35 R(30,31) 1.4245 estimate D2E/DX2 ! ! R36 R(30,37) 1.09 estimate D2E/DX2 ! ! R37 R(31,32) 1.4245 estimate D2E/DX2 ! ! R38 R(31,36) 1.49 estimate D2E/DX2 ! ! R39 R(32,33) 1.4245 estimate D2E/DX2 ! ! R40 R(32,35) 1.09 estimate D2E/DX2 ! ! R41 R(33,34) 1.09 estimate D2E/DX2 ! ! R42 R(39,40) 1.309 estimate D2E/DX2 ! ! R43 R(39,60) 1.09 estimate D2E/DX2 ! ! R44 R(40,41) 1.54 estimate D2E/DX2 ! ! R45 R(40,59) 1.09 estimate D2E/DX2 ! ! R46 R(41,42) 1.54 estimate D2E/DX2 ! ! R47 R(41,56) 1.5 estimate D2E/DX2 ! ! R48 R(41,58) 1.09 estimate D2E/DX2 ! ! R49 R(42,43) 1.54 estimate D2E/DX2 ! ! R50 R(42,54) 1.09 estimate D2E/DX2 ! ! R51 R(42,55) 1.09 estimate D2E/DX2 ! ! R52 R(43,44) 1.54 estimate D2E/DX2 ! ! R53 R(43,51) 1.5 estimate D2E/DX2 ! ! R54 R(43,53) 1.09 estimate D2E/DX2 ! ! R55 R(44,45) 1.54 estimate D2E/DX2 ! ! R56 R(44,49) 1.09 estimate D2E/DX2 ! ! R57 R(44,50) 1.09 estimate D2E/DX2 ! ! R58 R(45,46) 1.5 estimate D2E/DX2 ! ! R59 R(45,48) 1.275 estimate D2E/DX2 ! ! R60 R(46,47) 1.05 estimate D2E/DX2 ! ! R61 R(51,52) 1.05 estimate D2E/DX2 ! ! R62 R(56,57) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,61) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,61) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,61) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(1,10,15) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A22 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A23 A(10,11,39) 120.0 estimate D2E/DX2 ! ! A24 A(12,11,39) 120.0 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A26 A(11,12,28) 120.0 estimate D2E/DX2 ! ! A27 A(13,12,28) 120.0 estimate D2E/DX2 ! ! A28 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A29 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A30 A(13,14,16) 120.0 estimate D2E/DX2 ! ! A31 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A32 A(10,15,14) 120.0 estimate D2E/DX2 ! ! A33 A(14,16,17) 120.0 estimate D2E/DX2 ! ! A34 A(14,16,21) 120.0 estimate D2E/DX2 ! ! A35 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A36 A(16,17,18) 109.4712 estimate D2E/DX2 ! ! A37 A(16,17,19) 109.4712 estimate D2E/DX2 ! ! A38 A(16,17,20) 109.4712 estimate D2E/DX2 ! ! A39 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A40 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A41 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A42 A(16,21,22) 109.4712 estimate D2E/DX2 ! ! A43 A(16,21,26) 109.4712 estimate D2E/DX2 ! ! A44 A(16,21,27) 109.4712 estimate D2E/DX2 ! ! A45 A(22,21,26) 109.4712 estimate D2E/DX2 ! ! A46 A(22,21,27) 109.4712 estimate D2E/DX2 ! ! A47 A(26,21,27) 109.4712 estimate D2E/DX2 ! ! A48 A(21,22,23) 109.4712 estimate D2E/DX2 ! ! A49 A(21,22,24) 109.4712 estimate D2E/DX2 ! ! A50 A(21,22,25) 109.4712 estimate D2E/DX2 ! ! A51 A(23,22,24) 109.4712 estimate D2E/DX2 ! ! A52 A(23,22,25) 109.4712 estimate D2E/DX2 ! ! A53 A(24,22,25) 109.4712 estimate D2E/DX2 ! ! A54 A(12,28,29) 120.0 estimate D2E/DX2 ! ! A55 A(12,28,33) 120.0 estimate D2E/DX2 ! ! A56 A(29,28,33) 120.0 estimate D2E/DX2 ! ! A57 A(28,29,30) 120.0 estimate D2E/DX2 ! ! A58 A(28,29,38) 120.0 estimate D2E/DX2 ! ! A59 A(30,29,38) 120.0 estimate D2E/DX2 ! ! A60 A(29,30,31) 120.0 estimate D2E/DX2 ! ! A61 A(29,30,37) 120.0 estimate D2E/DX2 ! ! A62 A(31,30,37) 120.0 estimate D2E/DX2 ! ! A63 A(30,31,32) 120.0 estimate D2E/DX2 ! ! A64 A(30,31,36) 120.0 estimate D2E/DX2 ! ! A65 A(32,31,36) 120.0 estimate D2E/DX2 ! ! A66 A(31,32,33) 120.0 estimate D2E/DX2 ! ! A67 A(31,32,35) 120.0 estimate D2E/DX2 ! ! A68 A(33,32,35) 120.0 estimate D2E/DX2 ! ! A69 A(28,33,32) 120.0 estimate D2E/DX2 ! ! A70 A(28,33,34) 120.0 estimate D2E/DX2 ! ! A71 A(32,33,34) 120.0 estimate D2E/DX2 ! ! A72 A(11,39,40) 120.0 estimate D2E/DX2 ! ! A73 A(11,39,60) 120.0 estimate D2E/DX2 ! ! A74 A(40,39,60) 120.0 estimate D2E/DX2 ! ! A75 A(39,40,41) 120.0 estimate D2E/DX2 ! ! A76 A(39,40,59) 120.0 estimate D2E/DX2 ! ! A77 A(41,40,59) 120.0 estimate D2E/DX2 ! ! A78 A(40,41,42) 109.4712 estimate D2E/DX2 ! ! A79 A(40,41,56) 109.4712 estimate D2E/DX2 ! ! A80 A(40,41,58) 109.4712 estimate D2E/DX2 ! ! A81 A(42,41,56) 109.4712 estimate D2E/DX2 ! ! A82 A(42,41,58) 109.4712 estimate D2E/DX2 ! ! A83 A(56,41,58) 109.4712 estimate D2E/DX2 ! ! A84 A(41,42,43) 109.4712 estimate D2E/DX2 ! ! A85 A(41,42,54) 109.4712 estimate D2E/DX2 ! ! A86 A(41,42,55) 109.4712 estimate D2E/DX2 ! ! A87 A(43,42,54) 109.4712 estimate D2E/DX2 ! ! A88 A(43,42,55) 109.4712 estimate D2E/DX2 ! ! A89 A(54,42,55) 109.4712 estimate D2E/DX2 ! ! A90 A(42,43,44) 109.4712 estimate D2E/DX2 ! ! A91 A(42,43,51) 109.4712 estimate D2E/DX2 ! ! A92 A(42,43,53) 109.4712 estimate D2E/DX2 ! ! A93 A(44,43,51) 109.4712 estimate D2E/DX2 ! ! A94 A(44,43,53) 109.4712 estimate D2E/DX2 ! ! A95 A(51,43,53) 109.4712 estimate D2E/DX2 ! ! A96 A(43,44,45) 109.4712 estimate D2E/DX2 ! ! A97 A(43,44,49) 109.4712 estimate D2E/DX2 ! ! A98 A(43,44,50) 109.4712 estimate D2E/DX2 ! ! A99 A(45,44,49) 109.4712 estimate D2E/DX2 ! ! A100 A(45,44,50) 109.4712 estimate D2E/DX2 ! ! A101 A(49,44,50) 109.4712 estimate D2E/DX2 ! ! A102 A(44,45,46) 120.0 estimate D2E/DX2 ! ! A103 A(44,45,48) 120.0 estimate D2E/DX2 ! ! A104 A(46,45,48) 120.0 estimate D2E/DX2 ! ! A105 A(45,46,47) 120.0 estimate D2E/DX2 ! ! A106 A(43,51,52) 109.4712 estimate D2E/DX2 ! ! A107 A(41,56,57) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -180.0 estimate D2E/DX2 ! ! D7 D(61,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(61,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(61,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0 estimate D2E/DX2 ! ! D16 D(61,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(61,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(61,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -160.1682 estimate D2E/DX2 ! ! D20 D(2,1,10,15) 19.8318 estimate D2E/DX2 ! ! D21 D(6,1,10,11) -40.1682 estimate D2E/DX2 ! ! D22 D(6,1,10,15) 139.8318 estimate D2E/DX2 ! ! D23 D(61,1,10,11) 79.8318 estimate D2E/DX2 ! ! D24 D(61,1,10,15) -100.1682 estimate D2E/DX2 ! ! D25 D(1,10,11,12) -180.0 estimate D2E/DX2 ! ! D26 D(1,10,11,39) 0.0 estimate D2E/DX2 ! ! D27 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D28 D(15,10,11,39) -180.0 estimate D2E/DX2 ! ! D29 D(1,10,15,14) 180.0 estimate D2E/DX2 ! ! D30 D(11,10,15,14) 0.0 estimate D2E/DX2 ! ! D31 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D32 D(10,11,12,28) 180.0 estimate D2E/DX2 ! ! D33 D(39,11,12,13) 180.0 estimate D2E/DX2 ! ! D34 D(39,11,12,28) 0.0 estimate D2E/DX2 ! ! D35 D(10,11,39,40) -60.0 estimate D2E/DX2 ! ! D36 D(10,11,39,60) 120.0 estimate D2E/DX2 ! ! D37 D(12,11,39,40) 120.0 estimate D2E/DX2 ! ! D38 D(12,11,39,60) -60.0 estimate D2E/DX2 ! ! D39 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D40 D(28,12,13,14) 180.0 estimate D2E/DX2 ! ! D41 D(11,12,28,29) -114.9835 estimate D2E/DX2 ! ! D42 D(11,12,28,33) 65.0165 estimate D2E/DX2 ! ! D43 D(13,12,28,29) 65.0165 estimate D2E/DX2 ! ! D44 D(13,12,28,33) -114.9835 estimate D2E/DX2 ! ! D45 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D46 D(12,13,14,16) 180.0 estimate D2E/DX2 ! ! D47 D(13,14,15,10) 0.0 estimate D2E/DX2 ! ! D48 D(16,14,15,10) 180.0 estimate D2E/DX2 ! ! D49 D(13,14,16,17) 180.0 estimate D2E/DX2 ! ! D50 D(13,14,16,21) 0.0 estimate D2E/DX2 ! ! D51 D(15,14,16,17) 0.0 estimate D2E/DX2 ! ! D52 D(15,14,16,21) 180.0 estimate D2E/DX2 ! ! D53 D(14,16,17,18) 0.0 estimate D2E/DX2 ! ! D54 D(14,16,17,19) 120.0 estimate D2E/DX2 ! ! D55 D(14,16,17,20) -120.0 estimate D2E/DX2 ! ! D56 D(21,16,17,18) 180.0 estimate D2E/DX2 ! ! D57 D(21,16,17,19) -60.0 estimate D2E/DX2 ! ! D58 D(21,16,17,20) 60.0 estimate D2E/DX2 ! ! D59 D(14,16,21,22) -47.2246 estimate D2E/DX2 ! ! D60 D(14,16,21,26) 72.7754 estimate D2E/DX2 ! ! D61 D(14,16,21,27) -167.2246 estimate D2E/DX2 ! ! D62 D(17,16,21,22) 132.7754 estimate D2E/DX2 ! ! D63 D(17,16,21,26) -107.2246 estimate D2E/DX2 ! ! D64 D(17,16,21,27) 12.7754 estimate D2E/DX2 ! ! D65 D(16,21,22,23) 180.0 estimate D2E/DX2 ! ! D66 D(16,21,22,24) -60.0 estimate D2E/DX2 ! ! D67 D(16,21,22,25) 60.0 estimate D2E/DX2 ! ! D68 D(26,21,22,23) 60.0 estimate D2E/DX2 ! ! D69 D(26,21,22,24) -180.0 estimate D2E/DX2 ! ! D70 D(26,21,22,25) -60.0 estimate D2E/DX2 ! ! D71 D(27,21,22,23) -60.0 estimate D2E/DX2 ! ! D72 D(27,21,22,24) 60.0 estimate D2E/DX2 ! ! D73 D(27,21,22,25) -180.0 estimate D2E/DX2 ! ! D74 D(12,28,29,30) -180.0 estimate D2E/DX2 ! ! D75 D(12,28,29,38) 0.0 estimate D2E/DX2 ! ! D76 D(33,28,29,30) 0.0 estimate D2E/DX2 ! ! D77 D(33,28,29,38) 180.0 estimate D2E/DX2 ! ! D78 D(12,28,33,32) 180.0 estimate D2E/DX2 ! ! D79 D(12,28,33,34) 0.0 estimate D2E/DX2 ! ! D80 D(29,28,33,32) 0.0 estimate D2E/DX2 ! ! D81 D(29,28,33,34) 180.0 estimate D2E/DX2 ! ! D82 D(28,29,30,31) 0.0 estimate D2E/DX2 ! ! D83 D(28,29,30,37) -180.0 estimate D2E/DX2 ! ! D84 D(38,29,30,31) -180.0 estimate D2E/DX2 ! ! D85 D(38,29,30,37) 0.0 estimate D2E/DX2 ! ! D86 D(29,30,31,32) 0.0 estimate D2E/DX2 ! ! D87 D(29,30,31,36) 180.0 estimate D2E/DX2 ! ! D88 D(37,30,31,32) 180.0 estimate D2E/DX2 ! ! D89 D(37,30,31,36) 0.0 estimate D2E/DX2 ! ! D90 D(30,31,32,33) 0.0 estimate D2E/DX2 ! ! D91 D(30,31,32,35) 180.0 estimate D2E/DX2 ! ! D92 D(36,31,32,33) -180.0 estimate D2E/DX2 ! ! D93 D(36,31,32,35) 0.0 estimate D2E/DX2 ! ! D94 D(31,32,33,28) 0.0 estimate D2E/DX2 ! ! D95 D(31,32,33,34) 180.0 estimate D2E/DX2 ! ! D96 D(35,32,33,28) 180.0 estimate D2E/DX2 ! ! D97 D(35,32,33,34) 0.0 estimate D2E/DX2 ! ! D98 D(11,39,40,41) -180.0 estimate D2E/DX2 ! ! D99 D(11,39,40,59) 0.0 estimate D2E/DX2 ! ! D100 D(60,39,40,41) 0.0 estimate D2E/DX2 ! ! D101 D(60,39,40,59) 180.0 estimate D2E/DX2 ! ! D102 D(39,40,41,42) -54.9745 estimate D2E/DX2 ! ! D103 D(39,40,41,56) -174.9745 estimate D2E/DX2 ! ! D104 D(39,40,41,58) 65.0255 estimate D2E/DX2 ! ! D105 D(59,40,41,42) 125.0255 estimate D2E/DX2 ! ! D106 D(59,40,41,56) 5.0255 estimate D2E/DX2 ! ! D107 D(59,40,41,58) -114.9745 estimate D2E/DX2 ! ! D108 D(40,41,42,43) 180.0 estimate D2E/DX2 ! ! D109 D(40,41,42,54) -60.0 estimate D2E/DX2 ! ! D110 D(40,41,42,55) 60.0 estimate D2E/DX2 ! ! D111 D(56,41,42,43) -60.0 estimate D2E/DX2 ! ! D112 D(56,41,42,54) 60.0 estimate D2E/DX2 ! ! D113 D(56,41,42,55) 180.0 estimate D2E/DX2 ! ! D114 D(58,41,42,43) 60.0 estimate D2E/DX2 ! ! D115 D(58,41,42,54) 180.0 estimate D2E/DX2 ! ! D116 D(58,41,42,55) -60.0 estimate D2E/DX2 ! ! D117 D(40,41,56,57) 167.7831 estimate D2E/DX2 ! ! D118 D(42,41,56,57) 47.7831 estimate D2E/DX2 ! ! D119 D(58,41,56,57) -72.2169 estimate D2E/DX2 ! ! D120 D(41,42,43,44) -60.0 estimate D2E/DX2 ! ! D121 D(41,42,43,51) 180.0 estimate D2E/DX2 ! ! D122 D(41,42,43,53) 60.0 estimate D2E/DX2 ! ! D123 D(54,42,43,44) 180.0 estimate D2E/DX2 ! ! D124 D(54,42,43,51) 60.0 estimate D2E/DX2 ! ! D125 D(54,42,43,53) -60.0 estimate D2E/DX2 ! ! D126 D(55,42,43,44) 60.0 estimate D2E/DX2 ! ! D127 D(55,42,43,51) -60.0 estimate D2E/DX2 ! ! D128 D(55,42,43,53) 180.0 estimate D2E/DX2 ! ! D129 D(42,43,44,45) -180.0 estimate D2E/DX2 ! ! D130 D(42,43,44,49) -60.0 estimate D2E/DX2 ! ! D131 D(42,43,44,50) 60.0 estimate D2E/DX2 ! ! D132 D(51,43,44,45) -60.0 estimate D2E/DX2 ! ! D133 D(51,43,44,49) 60.0 estimate D2E/DX2 ! ! D134 D(51,43,44,50) -180.0 estimate D2E/DX2 ! ! D135 D(53,43,44,45) 60.0 estimate D2E/DX2 ! ! D136 D(53,43,44,49) 180.0 estimate D2E/DX2 ! ! D137 D(53,43,44,50) -60.0 estimate D2E/DX2 ! ! D138 D(42,43,51,52) 167.7831 estimate D2E/DX2 ! ! D139 D(44,43,51,52) 47.7831 estimate D2E/DX2 ! ! D140 D(53,43,51,52) -72.2169 estimate D2E/DX2 ! ! D141 D(43,44,45,46) 180.0 estimate D2E/DX2 ! ! D142 D(43,44,45,48) 0.0 estimate D2E/DX2 ! ! D143 D(49,44,45,46) 60.0 estimate D2E/DX2 ! ! D144 D(49,44,45,48) -120.0 estimate D2E/DX2 ! ! D145 D(50,44,45,46) -60.0 estimate D2E/DX2 ! ! D146 D(50,44,45,48) 120.0 estimate D2E/DX2 ! ! D147 D(44,45,46,47) 180.0 estimate D2E/DX2 ! ! D148 D(48,45,46,47) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 327 maximum allowed number of steps= 366. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.265425 -3.228423 0.126847 2 6 0 -1.059365 -4.464608 -0.334784 3 1 0 -1.919442 -4.609019 0.319060 4 1 0 -1.402324 -4.314682 -1.358504 5 1 0 -0.418273 -5.345086 -0.291649 6 6 0 0.949730 -3.024392 -0.796934 7 1 0 1.511675 -2.149430 -0.470194 8 1 0 1.590821 -3.904870 -0.753798 9 1 0 0.606771 -2.874466 -1.820653 10 6 0 -1.171187 -1.984445 0.065904 11 6 0 -0.592615 -0.683271 0.028472 12 6 0 -1.430445 0.467409 -0.027901 13 7 0 -2.846846 0.316914 -0.046842 14 6 0 -3.425418 -0.984260 -0.009410 15 7 0 -2.587588 -2.134939 0.046963 16 7 0 -4.936776 -1.144844 -0.029621 17 6 0 -5.554136 -2.533250 0.010320 18 1 0 -4.762793 -3.281716 0.051237 19 1 0 -6.186498 -2.624433 0.893442 20 1 0 -6.155829 -2.689234 -0.885076 21 16 0 -5.977815 0.284923 -0.099667 22 6 0 -5.423387 1.486324 1.105881 23 1 0 -6.064478 2.366802 1.062746 24 1 0 -5.472655 1.049523 2.103316 25 1 0 -4.395415 1.774227 0.885686 26 8 0 -5.898714 0.986210 -1.701054 27 8 0 -7.628228 -0.177306 0.253858 28 6 0 -0.804962 1.874084 -0.068368 29 6 0 -1.010988 2.776598 1.014324 30 6 0 -0.432417 4.077772 0.976892 31 6 0 0.352180 4.476432 -0.143232 32 6 0 0.558206 3.573918 -1.225924 33 6 0 -0.020365 2.272744 -1.188492 34 1 0 0.137282 1.582157 -2.016947 35 1 0 1.158565 3.878965 -2.083021 36 9 0 0.957355 5.837436 -0.182385 37 1 0 -0.590064 4.768358 1.805347 38 1 0 -1.611347 2.471551 1.871421 39 6 0 0.938630 -0.520574 0.048948 40 6 0 1.632052 -0.978950 1.060154 41 6 0 3.163297 -0.816253 1.080631 42 6 0 3.760805 -1.419122 -0.204334 43 6 0 5.292049 -1.256425 -0.183857 44 6 0 5.648295 0.239724 -0.104935 45 6 0 7.179539 0.402421 -0.084459 46 8 0 7.787340 1.771739 -0.009982 47 1 0 8.831370 1.882668 0.003979 48 8 0 7.930660 -0.626799 -0.130811 49 1 0 5.239550 0.756825 -0.973057 50 1 0 5.225383 0.666430 0.804552 51 8 0 5.874037 -1.843635 -1.435446 52 1 0 6.879069 -1.552831 -1.524010 53 1 0 5.700794 -1.773526 0.684264 54 1 0 3.508657 -2.478084 -0.260194 55 1 0 3.352060 -0.902021 -1.072455 56 8 0 3.725789 -1.527860 2.275293 57 1 0 4.769246 -1.598053 2.181638 58 1 0 3.415445 0.242709 1.136491 59 1 0 1.125660 -1.475794 1.887689 60 1 0 1.445022 -0.023730 -0.778586 61 1 0 0.077534 -3.378349 1.150566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1722256 0.0538942 0.0433186 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3541.7280614611 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 5.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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(RB3LYP) = -1968.46213191 A.U. after 18 cycles NFock= 18 Conv=0.66D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.10481 -24.70275 -19.21293 -19.18096 -19.16784 Alpha occ. eigenvalues -- -19.14900 -19.14170 -19.13050 -14.42013 -14.36902 Alpha occ. eigenvalues -- -14.36666 -10.37170 -10.34187 -10.30605 -10.28277 Alpha occ. eigenvalues -- -10.27390 -10.27056 -10.26899 -10.24461 -10.24208 Alpha occ. eigenvalues -- -10.24189 -10.23716 -10.23586 -10.23513 -10.23425 Alpha occ. eigenvalues -- -10.23330 -10.23270 -10.21851 -10.21430 -10.21039 Alpha occ. eigenvalues -- -10.20915 -10.17841 -10.16935 -8.13300 -6.09852 Alpha occ. eigenvalues -- -6.09575 -6.09507 -1.17207 -1.07310 -1.00761 Alpha occ. eigenvalues -- -1.00378 -0.99464 -0.98348 -0.96128 -0.90439 Alpha occ. eigenvalues -- -0.88446 -0.88058 -0.86871 -0.85193 -0.82507 Alpha occ. eigenvalues -- -0.80340 -0.79508 -0.79050 -0.77377 -0.76642 Alpha occ. eigenvalues -- -0.74824 -0.71516 -0.69733 -0.68344 -0.66974 Alpha occ. eigenvalues -- -0.66156 -0.64095 -0.63312 -0.62352 -0.60220 Alpha occ. eigenvalues -- -0.59530 -0.58292 -0.57523 -0.54202 -0.53279 Alpha occ. eigenvalues -- -0.53252 -0.52605 -0.52241 -0.51091 -0.50168 Alpha occ. eigenvalues -- -0.49152 -0.49120 -0.48521 -0.48309 -0.47784 Alpha occ. eigenvalues -- -0.47738 -0.46983 -0.46375 -0.46176 -0.45918 Alpha occ. eigenvalues -- -0.45317 -0.45181 -0.44723 -0.43865 -0.43454 Alpha occ. eigenvalues -- -0.43306 -0.42949 -0.41916 -0.41318 -0.41166 Alpha occ. eigenvalues -- -0.40835 -0.40102 -0.39875 -0.39663 -0.39518 Alpha occ. eigenvalues -- -0.39056 -0.39013 -0.38502 -0.37869 -0.37489 Alpha occ. eigenvalues -- -0.36891 -0.36420 -0.35722 -0.35035 -0.34819 Alpha occ. eigenvalues -- -0.33926 -0.32510 -0.32276 -0.31881 -0.30569 Alpha occ. eigenvalues -- -0.30005 -0.29217 -0.28072 -0.27780 -0.27575 Alpha occ. eigenvalues -- -0.27275 -0.26932 -0.26596 -0.26141 -0.24923 Alpha occ. eigenvalues -- -0.24199 -0.23882 Alpha virt. eigenvalues -- -0.07398 -0.05408 -0.05219 -0.04231 -0.04162 Alpha virt. eigenvalues -- -0.03230 -0.01358 -0.00653 0.01197 0.01407 Alpha virt. eigenvalues -- 0.02775 0.03462 0.05236 0.06637 0.07326 Alpha virt. eigenvalues -- 0.07698 0.09004 0.09389 0.09531 0.10111 Alpha virt. eigenvalues -- 0.10512 0.10779 0.11109 0.11466 0.11901 Alpha virt. eigenvalues -- 0.12003 0.12605 0.13131 0.13303 0.13652 Alpha virt. eigenvalues -- 0.14014 0.14547 0.14923 0.15276 0.16137 Alpha virt. eigenvalues -- 0.16320 0.16924 0.17076 0.17321 0.17674 Alpha virt. eigenvalues -- 0.18329 0.18467 0.19384 0.20202 0.20781 Alpha virt. eigenvalues -- 0.20981 0.21415 0.22970 0.23150 0.23561 Alpha virt. eigenvalues -- 0.24132 0.24275 0.25278 0.26123 0.27125 Alpha virt. eigenvalues -- 0.27745 0.28479 0.28711 0.28861 0.29424 Alpha virt. eigenvalues -- 0.29959 0.31918 0.32356 0.34098 0.35736 Alpha virt. eigenvalues -- 0.36872 0.37277 0.37583 0.37779 0.39630 Alpha virt. eigenvalues -- 0.42346 0.44726 0.45474 0.46694 0.47301 Alpha virt. eigenvalues -- 0.47647 0.48089 0.48749 0.50042 0.50411 Alpha virt. eigenvalues -- 0.50467 0.50877 0.51277 0.51498 0.51770 Alpha virt. eigenvalues -- 0.52211 0.52720 0.53055 0.54014 0.54319 Alpha virt. eigenvalues -- 0.54904 0.54948 0.55455 0.55856 0.56316 Alpha virt. eigenvalues -- 0.56388 0.56602 0.57511 0.58187 0.58549 Alpha virt. eigenvalues -- 0.58673 0.59696 0.60129 0.60671 0.61463 Alpha virt. eigenvalues -- 0.61752 0.62272 0.63684 0.64234 0.64486 Alpha virt. eigenvalues -- 0.65170 0.66075 0.66871 0.67772 0.68689 Alpha virt. eigenvalues -- 0.69119 0.70678 0.70793 0.71106 0.71601 Alpha virt. eigenvalues -- 0.71839 0.72612 0.73774 0.74223 0.74963 Alpha virt. eigenvalues -- 0.75856 0.76750 0.76868 0.77895 0.78225 Alpha virt. eigenvalues -- 0.78600 0.79146 0.79837 0.80299 0.80699 Alpha virt. eigenvalues -- 0.81522 0.81943 0.82216 0.83025 0.83810 Alpha virt. eigenvalues -- 0.83863 0.84375 0.84746 0.85053 0.85515 Alpha virt. eigenvalues -- 0.85756 0.85864 0.86079 0.86544 0.86811 Alpha virt. eigenvalues -- 0.87236 0.87530 0.88039 0.88161 0.88645 Alpha virt. eigenvalues -- 0.89022 0.90170 0.90443 0.91029 0.91642 Alpha virt. eigenvalues -- 0.92051 0.93397 0.93654 0.94044 0.94549 Alpha virt. eigenvalues -- 0.94788 0.94988 0.95389 0.96338 0.96415 Alpha virt. eigenvalues -- 0.96921 0.97260 0.97645 0.98936 0.99482 Alpha virt. eigenvalues -- 0.99819 1.00025 1.00416 1.01213 1.01796 Alpha virt. eigenvalues -- 1.03185 1.04117 1.04297 1.04524 1.05393 Alpha virt. eigenvalues -- 1.06965 1.07753 1.08789 1.09218 1.11134 Alpha virt. eigenvalues -- 1.11427 1.11812 1.12160 1.12415 1.13413 Alpha virt. eigenvalues -- 1.14845 1.15307 1.16225 1.16916 1.18614 Alpha virt. eigenvalues -- 1.19499 1.19879 1.20505 1.22075 1.22822 Alpha virt. eigenvalues -- 1.22962 1.23774 1.24846 1.26566 1.27033 Alpha virt. eigenvalues -- 1.28061 1.28771 1.28990 1.29941 1.33080 Alpha virt. eigenvalues -- 1.33657 1.33822 1.34758 1.36294 1.37261 Alpha virt. eigenvalues -- 1.37703 1.38578 1.40457 1.41590 1.41914 Alpha virt. eigenvalues -- 1.42695 1.43137 1.43484 1.44673 1.45466 Alpha virt. eigenvalues -- 1.45944 1.46701 1.47403 1.47950 1.49186 Alpha virt. eigenvalues -- 1.50103 1.51241 1.51527 1.55117 1.55909 Alpha virt. eigenvalues -- 1.56929 1.57775 1.58895 1.60666 1.61854 Alpha virt. eigenvalues -- 1.62482 1.63321 1.64660 1.65304 1.67406 Alpha virt. eigenvalues -- 1.68076 1.68560 1.70684 1.70910 1.71189 Alpha virt. eigenvalues -- 1.71373 1.71519 1.73259 1.73553 1.73923 Alpha virt. eigenvalues -- 1.74361 1.74991 1.75638 1.75767 1.76543 Alpha virt. eigenvalues -- 1.78826 1.79457 1.80467 1.80920 1.81573 Alpha virt. eigenvalues -- 1.82130 1.82976 1.83307 1.84366 1.84442 Alpha virt. eigenvalues -- 1.84958 1.85400 1.85898 1.86110 1.86231 Alpha virt. eigenvalues -- 1.87070 1.87336 1.87634 1.88113 1.88535 Alpha virt. eigenvalues -- 1.89093 1.89535 1.91225 1.91536 1.92306 Alpha virt. eigenvalues -- 1.93166 1.93412 1.94282 1.94862 1.95495 Alpha virt. eigenvalues -- 1.95860 1.96230 1.97138 1.98329 1.99661 Alpha virt. eigenvalues -- 2.00318 2.01371 2.01935 2.03208 2.03394 Alpha virt. eigenvalues -- 2.03657 2.04568 2.05325 2.05598 2.05935 Alpha virt. eigenvalues -- 2.06302 2.08024 2.09121 2.09507 2.09739 Alpha virt. eigenvalues -- 2.10608 2.10985 2.11569 2.13584 2.15391 Alpha virt. eigenvalues -- 2.16810 2.17233 2.20100 2.20601 2.21343 Alpha virt. eigenvalues -- 2.21672 2.22149 2.22471 2.22697 2.23542 Alpha virt. eigenvalues -- 2.24162 2.24377 2.25279 2.26369 2.27414 Alpha virt. eigenvalues -- 2.28786 2.29111 2.29845 2.31102 2.31602 Alpha virt. eigenvalues -- 2.32466 2.32767 2.33755 2.33920 2.34044 Alpha virt. eigenvalues -- 2.35387 2.36063 2.37056 2.37873 2.38849 Alpha virt. eigenvalues -- 2.39745 2.40644 2.42460 2.43236 2.45449 Alpha virt. eigenvalues -- 2.45990 2.48043 2.49980 2.50060 2.50456 Alpha virt. eigenvalues -- 2.51752 2.53144 2.54700 2.55530 2.55685 Alpha virt. eigenvalues -- 2.56975 2.59218 2.59930 2.60172 2.64240 Alpha virt. eigenvalues -- 2.65901 2.66893 2.68909 2.70547 2.70695 Alpha virt. eigenvalues -- 2.72922 2.75741 2.77165 2.78441 2.80179 Alpha virt. eigenvalues -- 2.81948 2.83202 2.84507 2.85754 2.87659 Alpha virt. eigenvalues -- 2.89738 2.94350 2.95471 2.96929 3.00209 Alpha virt. eigenvalues -- 3.01351 3.02347 3.14704 3.24685 3.32177 Alpha virt. eigenvalues -- 3.71180 3.74051 3.76859 3.76947 3.77159 Alpha virt. eigenvalues -- 3.87460 3.93552 4.00864 4.03615 4.03991 Alpha virt. eigenvalues -- 4.07510 4.09003 4.09909 4.12384 4.16024 Alpha virt. eigenvalues -- 4.19318 4.21027 4.23692 4.27575 4.28756 Alpha virt. eigenvalues -- 4.29789 4.31465 4.32634 4.34456 4.37045 Alpha virt. eigenvalues -- 4.40600 4.43840 4.49286 4.53116 4.57047 Alpha virt. eigenvalues -- 4.65108 4.69900 4.92159 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.164061 2 C -0.428099 3 H 0.160565 4 H 0.152983 5 H 0.142137 6 C -0.460430 7 H 0.192000 8 H 0.145489 9 H 0.143235 10 C 0.289121 11 C 0.079733 12 C 0.165095 13 N -0.531146 14 C 0.637659 15 N -0.541883 16 N -0.629636 17 C -0.303346 18 H 0.212887 19 H 0.192265 20 H 0.203027 21 S 1.139001 22 C -0.642151 23 H 0.243238 24 H 0.211068 25 H 0.256084 26 O -0.531949 27 O -0.550114 28 C 0.094267 29 C -0.145819 30 C -0.182211 31 C 0.344449 32 C -0.185006 33 C -0.153494 34 H 0.161931 35 H 0.165995 36 F -0.329660 37 H 0.165991 38 H 0.156393 39 C -0.250839 40 C -0.110559 41 C 0.117056 42 C -0.308881 43 C 0.155483 44 C -0.382364 45 C 0.593756 46 O -0.623565 47 H 0.419327 48 O -0.455853 49 H 0.201341 50 H 0.194507 51 O -0.668462 52 H 0.406738 53 H 0.126699 54 H 0.189425 55 H 0.154125 56 O -0.654076 57 H 0.387396 58 H 0.152322 59 H 0.163562 60 H 0.154297 61 H 0.162956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001105 2 C 0.027587 6 C 0.020294 10 C 0.289121 11 C 0.079733 12 C 0.165095 13 N -0.531146 14 C 0.637659 15 N -0.541883 16 N -0.629636 17 C 0.304834 21 S 1.139001 22 C 0.068239 26 O -0.531949 27 O -0.550114 28 C 0.094267 29 C 0.010575 30 C -0.016221 31 C 0.344449 32 C -0.019011 33 C 0.008438 36 F -0.329660 39 C -0.096542 40 C 0.053003 41 C 0.269378 42 C 0.034669 43 C 0.282182 44 C 0.013484 45 C 0.593756 46 O -0.204238 48 O -0.455853 51 O -0.261724 56 O -0.266680 Electronic spatial extent (au): = 23128.3391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.9250 Y= 0.3808 Z= 3.9105 Tot= 8.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -238.5358 YY= -205.0821 ZZ= -201.9148 XY= 19.4145 XZ= -22.7245 YZ= 5.1273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3582 YY= 10.0955 ZZ= 13.2627 XY= 19.4145 XZ= -22.7245 YZ= 5.1273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 763.8224 YYY= -56.9589 ZZZ= -2.3546 XYY= -63.3657 XXY= 113.1601 XXZ= 143.1234 XZZ= 21.1791 YZZ= 33.6388 YYZ= 26.6390 XYZ= -57.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23241.6660 YYYY= -6982.9088 ZZZZ= -1024.9840 XXXY= 1476.7397 XXXZ= -556.5712 YYYX= -40.4948 YYYZ= 49.4489 ZZZX= -98.5396 ZZZY= 5.2455 XXYY= -4441.7920 XXZZ= -3828.8109 YYZZ= -1202.9801 XXYZ= 110.4380 YYXZ= -37.6989 ZZXY= 59.8201 N-N= 3.541728061461D+03 E-N=-1.168815513185D+04 KE= 1.949372791901D+03 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003468043 0.023873895 0.016369723 2 6 0.006408848 -0.006031903 -0.008394664 3 1 -0.000073655 0.000824471 0.004830581 4 1 -0.000221212 0.001369610 0.003453878 5 1 -0.001670019 -0.002007450 0.002572072 6 6 -0.001537046 -0.005304744 0.009386020 7 1 -0.017375290 -0.003165004 0.034864077 8 1 -0.003468970 -0.002111844 0.003982937 9 1 -0.004399918 0.002078519 0.002726655 10 6 0.041275596 0.040650718 0.007006281 11 6 -0.014244716 0.002267328 -0.011290295 12 6 0.022113891 0.011039582 0.043337412 13 7 -0.008554088 -0.025798503 0.015944189 14 6 -0.035865952 -0.025783207 -0.034994579 15 7 0.004212322 0.020363467 -0.028749456 16 7 -0.027582141 -0.036852855 -0.038436412 17 6 0.002905832 0.012072306 -0.016131199 18 1 -0.002770202 0.001379341 -0.007939271 19 1 0.001417154 0.001316684 -0.000847199 20 1 -0.000318216 0.001785389 -0.000554488 21 16 -0.015225838 0.136650062 0.091397672 22 6 0.002915885 -0.011706366 -0.012035596 23 1 -0.000902004 0.004894121 0.008268758 24 1 0.001759439 -0.001261316 0.003881610 25 1 -0.004083747 0.000605095 0.004445673 26 8 0.079383546 -0.101654204 0.000201062 27 8 -0.086618324 -0.048116877 -0.079786105 28 6 0.008538980 0.003509059 0.010523611 29 6 -0.023611060 0.011049860 -0.008405650 30 6 -0.014801609 0.003314018 0.001305469 31 6 -0.002921950 0.006974712 -0.019968682 32 6 0.013789828 -0.002869463 -0.005213439 33 6 0.019038821 0.000047764 -0.019751242 34 1 0.002571342 0.001977556 -0.003050083 35 1 0.003816487 -0.000522504 -0.000107484 36 9 0.012189261 -0.025577590 0.074363258 37 1 -0.003571237 0.000461307 0.001388399 38 1 -0.003313742 0.001444339 -0.001683992 39 6 0.037931352 0.042293538 -0.000440448 40 6 0.010930375 -0.031943305 -0.044882734 41 6 0.009071754 -0.031410839 0.018767922 42 6 -0.008011821 -0.014757898 -0.014564540 43 6 -0.045105817 0.015540826 0.005859067 44 6 -0.014099627 -0.012072860 -0.016859630 45 6 -0.065551365 -0.066762177 -0.032644413 46 8 0.000261552 -0.015869650 0.037432691 47 1 0.030160180 0.014295912 0.052847271 48 8 0.042678452 0.067491889 -0.041246330 49 1 0.000651978 0.004181116 -0.002765099 50 1 -0.000670714 0.002635414 -0.008001879 51 8 0.004347144 -0.008706201 -0.034340632 52 1 0.046899133 0.010569098 0.035699142 53 1 -0.004893154 -0.005338432 0.000248600 54 1 -0.002847273 -0.000264513 -0.000316585 55 1 -0.004074285 0.001570104 0.001869309 56 8 -0.036438513 0.003495593 -0.017971574 57 1 0.042935253 0.036219297 0.024483673 58 1 0.005323903 0.001057896 -0.002755771 59 1 -0.003930679 -0.004213290 -0.004314194 60 1 0.004654202 0.003470101 0.002711309 61 1 0.004039717 -0.002666992 -0.001724653 ------------------------------------------------------------------- Cartesian Forces: Max 0.136650062 RMS 0.026993593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.153218220 RMS 0.026538165 Search for a local minimum. Step number 1 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00270 0.00283 0.00369 Eigenvalues --- 0.00369 0.00369 0.00370 0.00503 0.00840 Eigenvalues --- 0.00970 0.01111 0.01263 0.01295 0.01368 Eigenvalues --- 0.01459 0.01488 0.01732 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03840 0.04267 Eigenvalues --- 0.04356 0.04513 0.04635 0.04830 0.04896 Eigenvalues --- 0.05068 0.05326 0.05410 0.05443 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05893 0.05893 Eigenvalues --- 0.06707 0.06868 0.07239 0.07239 0.07359 Eigenvalues --- 0.07655 0.08015 0.08669 0.11701 0.12376 Eigenvalues --- 0.13523 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.16074 0.17084 Eigenvalues --- 0.17421 0.19349 0.19564 0.19698 0.21948 Eigenvalues --- 0.21983 0.22000 0.22000 0.22000 0.22978 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26921 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28630 0.30367 0.30367 0.30487 Eigenvalues --- 0.30487 0.32377 0.32377 0.32377 0.33450 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38761 0.39071 0.39404 0.39877 Eigenvalues --- 0.39877 0.39877 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.64754 0.74643 RFO step: Lambda=-3.55234090D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.21401635 RMS(Int)= 0.00575888 Iteration 2 RMS(Cart)= 0.02334697 RMS(Int)= 0.00013701 Iteration 3 RMS(Cart)= 0.00023293 RMS(Int)= 0.00012143 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00246 0.00000 0.00166 0.00166 2.91184 R2 2.91018 0.00827 0.00000 0.00558 0.00558 2.91575 R3 2.91018 0.02735 0.00000 0.01845 0.01845 2.92862 R4 2.05980 0.00466 0.00000 0.00286 0.00286 2.06266 R5 2.05980 0.00154 0.00000 0.00095 0.00095 2.06075 R6 2.05980 0.00238 0.00000 0.00146 0.00146 2.06126 R7 2.05980 0.00328 0.00000 0.00202 0.00202 2.06182 R8 2.05980 -0.03486 0.00000 -0.02141 -0.02141 2.03839 R9 2.05980 0.00469 0.00000 0.00288 0.00288 2.06268 R10 2.05980 0.00468 0.00000 0.00287 0.00287 2.06268 R11 2.69191 0.04978 0.00000 0.02907 0.02901 2.72093 R12 2.69191 -0.06592 0.00000 -0.03652 -0.03651 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0.01020 0.00000 0.01008 0.01006 2.93842 D139 0.83397 0.00053 0.00000 0.00236 0.00237 0.83635 D140 -1.26042 0.00152 0.00000 0.00229 0.00231 -1.25812 D141 3.14159 -0.00073 0.00000 -0.00053 -0.00052 3.14108 D142 0.00000 -0.00099 0.00000 -0.00084 -0.00082 -0.00082 D143 1.04720 -0.00428 0.00000 -0.00407 -0.00404 1.04315 D144 -2.09440 -0.00453 0.00000 -0.00437 -0.00435 -2.09874 D145 -1.04720 0.00604 0.00000 0.00584 0.00580 -1.04139 D146 2.09440 0.00579 0.00000 0.00554 0.00550 2.09989 D147 3.14159 -0.00007 0.00000 -0.00008 -0.00008 3.14151 D148 0.00000 0.00019 0.00000 0.00022 0.00022 0.00022 Item Value Threshold Converged? Maximum Force 0.153218 0.000450 NO RMS Force 0.026538 0.000300 NO Maximum Displacement 1.432630 0.001800 NO RMS Displacement 0.232732 0.001200 NO Predicted change in Energy=-1.399381D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.646453 -3.454279 0.060950 2 6 0 -1.692670 -4.506311 -0.354942 3 1 0 -2.542443 -4.470986 0.327575 4 1 0 -2.036660 -4.299067 -1.369094 5 1 0 -1.243337 -5.499993 -0.321401 6 6 0 0.531401 -3.566687 -0.929363 7 1 0 1.303143 -2.852386 -0.689117 8 1 0 0.949454 -4.573641 -0.877410 9 1 0 0.172072 -3.377135 -1.942463 10 6 0 -1.311555 -2.054893 0.027522 11 6 0 -0.627164 -0.788907 -0.017927 12 6 0 -1.397547 0.404961 -0.068241 13 7 0 -2.796866 0.370293 -0.062912 14 6 0 -3.437684 -0.868745 -0.002908 15 7 0 -2.716604 -2.066283 0.043127 16 7 0 -4.929025 -0.923090 0.008960 17 6 0 -5.636849 -2.255380 0.072201 18 1 0 -4.891413 -3.049616 0.103058 19 1 0 -6.255832 -2.296422 0.968847 20 1 0 -6.265370 -2.375212 -0.810643 21 16 0 -5.874729 0.557887 -0.052375 22 6 0 -5.219359 1.723547 1.135946 23 1 0 -5.812601 2.637472 1.097449 24 1 0 -5.273616 1.290684 2.135680 25 1 0 -4.181601 1.944675 0.886433 26 8 0 -5.784773 1.234455 -1.615354 27 8 0 -7.495578 0.198467 0.341855 28 6 0 -0.699678 1.765074 -0.118345 29 6 0 -0.838491 2.673034 0.961930 30 6 0 -0.192935 3.932892 0.917411 31 6 0 0.588489 4.278902 -0.208812 32 6 0 0.731440 3.379703 -1.290472 33 6 0 0.085662 2.120073 -1.244645 34 1 0 0.192315 1.424803 -2.075634 35 1 0 1.334866 3.655425 -2.153842 36 9 0 1.255798 5.580714 -0.255691 37 1 0 -0.297244 4.632143 1.745493 38 1 0 -1.441433 2.401821 1.826929 39 6 0 0.898388 -0.615429 0.007108 40 6 0 1.606043 -1.032727 1.039037 41 6 0 3.131129 -0.837103 1.085863 42 6 0 3.794651 -1.450701 -0.166468 43 6 0 5.323610 -1.262798 -0.128045 44 6 0 5.671963 0.239358 -0.081206 45 6 0 7.194002 0.435257 -0.048374 46 8 0 7.723303 1.805661 -0.002484 47 1 0 8.748758 1.924014 0.019348 48 8 0 7.978605 -0.546081 -0.059772 49 1 0 5.266114 0.731642 -0.966451 50 1 0 5.238110 0.687205 0.813679 51 8 0 5.907193 -1.876672 -1.346797 52 1 0 6.893984 -1.582491 -1.419535 53 1 0 5.729828 -1.755365 0.756897 54 1 0 3.568739 -2.516350 -0.203612 55 1 0 3.400222 -0.961937 -1.058417 56 8 0 3.654031 -1.500544 2.310438 57 1 0 4.683077 -1.546062 2.256334 58 1 0 3.354100 0.230119 1.125963 59 1 0 1.107506 -1.519037 1.876326 60 1 0 1.393773 -0.120680 -0.826968 61 1 0 -0.304158 -3.658010 1.077182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1748364 0.0542885 0.0437416 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3550.4333994769 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 5.06D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.004657 -0.000669 0.015949 Ang= 1.91 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.56759444 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005464824 0.023470180 0.007186653 2 6 0.008038277 -0.008427073 -0.005859780 3 1 -0.001024189 0.000654146 0.004826521 4 1 0.000452916 0.001287643 0.002835363 5 1 -0.001526803 -0.001671803 0.002034802 6 6 0.008867949 -0.001093262 -0.000454300 7 1 -0.006182180 -0.001446899 -0.002978751 8 1 -0.002093267 -0.000682208 0.001553277 9 1 -0.003197616 0.000972856 0.001117967 10 6 0.033087156 0.035695067 0.000971193 11 6 -0.012504202 -0.002018219 -0.006010205 12 6 0.020534081 0.011226500 0.034430100 13 7 -0.007078204 -0.021229610 0.013488503 14 6 -0.026661647 -0.018908367 -0.022401902 15 7 0.002961850 0.019271724 -0.027051437 16 7 -0.022870974 -0.032411844 -0.031370148 17 6 0.002913855 0.010774237 -0.013865156 18 1 -0.002121836 0.001490892 -0.006244613 19 1 0.001121246 0.001148178 -0.000255216 20 1 -0.000066993 0.001211956 -0.000030350 21 16 -0.008493635 0.137158735 0.085724612 22 6 0.002522527 -0.011223077 -0.011121318 23 1 -0.000499483 0.004206865 0.007261175 24 1 0.001567911 -0.000648499 0.003296801 25 1 -0.002823095 0.001027817 0.003940376 26 8 0.075533489 -0.099987254 0.000570632 27 8 -0.086982890 -0.046779058 -0.074791448 28 6 0.006814083 0.002531158 0.009706011 29 6 -0.018556217 0.008957307 -0.006104226 30 6 -0.010158525 0.002544865 0.000502288 31 6 -0.003611646 0.007837944 -0.023917116 32 6 0.009070679 -0.001942770 -0.003615803 33 6 0.015190052 0.000581758 -0.016494654 34 1 0.001964149 0.001861138 -0.002253208 35 1 0.003086257 -0.000253359 -0.000402714 36 9 0.011207008 -0.021207305 0.064872462 37 1 -0.002949507 0.000520199 0.000870819 38 1 -0.002440625 0.000943853 -0.001149147 39 6 0.018740927 0.018514951 0.024736885 40 6 -0.005293406 -0.023398228 -0.019474233 41 6 0.006610869 -0.027688902 0.015986375 42 6 -0.001955749 -0.009127095 -0.013338755 43 6 -0.037228336 0.013431240 0.004365509 44 6 -0.010927922 -0.009577370 -0.013444543 45 6 -0.050652168 -0.047395870 -0.039202067 46 8 0.000034012 -0.015714908 0.034406295 47 1 0.023196196 0.009208695 0.045460387 48 8 0.033196532 0.052714942 -0.024152051 49 1 0.001253057 0.003783954 -0.002472609 50 1 0.000312981 0.003408231 -0.006441930 51 8 0.005470708 -0.006340815 -0.031025342 52 1 0.036561913 0.006864186 0.031209441 53 1 -0.003371866 -0.005343538 -0.000494993 54 1 -0.001593342 0.000478581 0.002599916 55 1 -0.002980432 0.001352602 0.002379525 56 8 -0.030176929 0.003945489 -0.016374209 57 1 0.033559482 0.029252618 0.023199365 58 1 0.004240415 0.001276678 -0.003352261 59 1 -0.002113954 -0.003996072 -0.003996724 60 1 0.003658801 0.001850073 0.003135944 61 1 0.001833080 -0.002943854 -0.002527989 ------------------------------------------------------------------- Cartesian Forces: Max 0.137158735 RMS 0.023826080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.124811234 RMS 0.017114007 Search for a local minimum. Step number 2 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-01 DEPred=-1.40D-01 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9763D-01 Trust test= 7.54D-01 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.33413592 RMS(Int)= 0.01728205 Iteration 2 RMS(Cart)= 0.13495140 RMS(Int)= 0.00249871 Iteration 3 RMS(Cart)= 0.00633484 RMS(Int)= 0.00074677 Iteration 4 RMS(Cart)= 0.00002159 RMS(Int)= 0.00074673 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00074673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91184 0.00352 0.00332 0.00000 0.00332 2.91516 R2 2.91575 0.00283 0.01115 0.00000 0.01115 2.92690 R3 2.92862 -0.00412 0.03689 0.00000 0.03689 2.96551 R4 2.06266 0.00405 0.00572 0.00000 0.00572 2.06838 R5 2.06075 0.00009 0.00189 0.00000 0.00189 2.06264 R6 2.06126 0.00171 0.00292 0.00000 0.00292 2.06418 R7 2.06182 0.00290 0.00403 0.00000 0.00403 2.06585 R8 2.03839 0.00421 -0.04282 0.00000 -0.04282 1.99558 R9 2.06268 0.00209 0.00576 0.00000 0.00576 2.06844 R10 2.06268 0.00259 0.00575 0.00000 0.00575 2.06842 R11 2.72093 -0.02012 0.05803 0.00000 0.05762 2.77855 R12 2.65541 -0.05620 -0.07301 0.00000 -0.07287 2.58254 R13 2.68670 -0.01078 -0.01043 0.00000 -0.01088 2.67582 R14 2.90184 -0.02009 -0.01668 0.00000 -0.01668 2.88516 R15 2.64516 -0.05910 -0.09351 0.00000 -0.09360 2.55156 R16 2.89038 -0.02151 -0.03960 0.00000 -0.03960 2.85078 R17 2.63850 -0.06153 -0.10684 0.00000 -0.10646 2.53204 R18 2.64303 -0.06178 -0.09776 0.00000 -0.09729 2.54574 R19 2.82019 -0.06427 -0.10440 0.00000 -0.10440 2.71579 R20 2.85343 -0.02315 -0.03790 0.00000 -0.03790 2.81553 R21 3.32259 -0.02743 -0.04445 0.00000 -0.04445 3.27815 R22 2.05923 -0.00124 -0.00115 0.00000 -0.00115 2.05808 R23 2.06041 0.00081 0.00121 0.00000 0.00121 2.06162 R24 2.06042 0.00088 0.00123 0.00000 0.00123 2.06165 R25 3.38065 -0.00138 -0.00393 0.00000 -0.00393 3.37672 R26 3.22293 -0.12481 -0.16818 0.00000 -0.16818 3.05476 R27 3.22460 -0.12259 -0.16484 0.00000 -0.16484 3.05976 R28 2.06030 0.00061 0.00100 0.00000 0.00100 2.06130 R29 2.06126 0.00174 0.00292 0.00000 0.00292 2.06418 R30 2.05980 -0.00055 -0.00001 0.00000 -0.00001 2.05979 R31 2.67959 -0.01650 -0.02466 0.00000 -0.02471 2.65487 R32 2.68004 -0.01545 -0.02375 0.00000 -0.02381 2.65623 R33 2.67646 -0.02019 -0.03091 0.00000 -0.03091 2.64555 R34 2.05739 -0.00283 -0.00483 0.00000 -0.00483 2.05256 R35 2.67162 -0.02710 -0.04058 0.00000 -0.04053 2.63110 R36 2.05759 -0.00278 -0.00442 0.00000 -0.00442 2.05317 R37 2.67180 -0.02661 -0.04024 0.00000 -0.04018 2.63161 R38 2.76586 -0.06916 -0.09966 0.00000 -0.09966 2.66620 R39 2.67635 -0.02065 -0.03114 0.00000 -0.03114 2.64521 R40 2.05759 -0.00276 -0.00441 0.00000 -0.00441 2.05318 R41 2.05739 -0.00291 -0.00483 0.00000 -0.00483 2.05256 R42 2.49257 0.02515 0.03784 0.00000 0.03784 2.53041 R43 2.05786 -0.00316 -0.00387 0.00000 -0.00387 2.05399 R44 2.90695 -0.01149 -0.00645 0.00000 -0.00645 2.90051 R45 2.05806 -0.00123 -0.00348 0.00000 -0.00348 2.05458 R46 2.91845 0.00500 0.01654 0.00000 0.01654 2.93498 R47 2.81129 -0.03101 -0.04660 0.00000 -0.04660 2.76469 R48 2.06170 0.00384 0.00379 0.00000 0.00379 2.06548 R49 2.91196 0.00008 0.00356 0.00000 0.00356 2.91552 R50 2.05973 0.00220 -0.00013 0.00000 -0.00013 2.05960 R51 2.06148 0.00236 0.00336 0.00000 0.00336 2.06484 R52 2.91534 0.00350 0.01032 0.00000 0.01032 2.92566 R53 2.80468 -0.03926 -0.05982 0.00000 -0.05982 2.74486 R54 2.06210 0.00420 0.00460 0.00000 0.00460 2.06671 R55 2.90063 -0.01363 -0.01910 0.00000 -0.01910 2.88152 R56 2.06207 0.00305 0.00453 0.00000 0.00453 2.06660 R57 2.06111 0.00238 0.00262 0.00000 0.00262 2.06374 R58 2.77750 -0.07827 -0.11419 0.00000 -0.11419 2.66331 R59 2.37441 -0.06648 -0.06998 0.00000 -0.06998 2.30443 R60 1.95113 -0.04745 -0.06617 0.00000 -0.06617 1.88496 R61 1.95072 -0.04738 -0.06699 0.00000 -0.06699 1.88372 R62 1.94920 -0.05008 -0.07003 0.00000 -0.07003 1.87917 A1 1.87061 -0.00213 -0.08005 0.00000 -0.07775 1.79286 A2 1.89577 0.00582 -0.02972 0.00000 -0.02580 1.86997 A3 1.91429 -0.00309 0.00731 0.00000 0.00693 1.92122 A4 1.96011 0.00135 0.09895 0.00000 0.09627 2.05638 A5 1.92258 0.00116 0.02390 0.00000 0.02151 1.94409 A6 1.89991 -0.00312 -0.02144 0.00000 -0.02515 1.87476 A7 1.91564 0.00681 0.01001 0.00000 0.00998 1.92562 A8 1.91277 0.00240 0.00428 0.00000 0.00426 1.91703 A9 1.91122 -0.00076 0.00118 0.00000 0.00117 1.91239 A10 1.90711 -0.00414 -0.00705 0.00000 -0.00709 1.90002 A11 1.90835 -0.00272 -0.00457 0.00000 -0.00459 1.90376 A12 1.90869 -0.00164 -0.00389 0.00000 -0.00390 1.90479 A13 1.93368 0.00784 0.04609 0.00000 0.04594 1.97961 A14 1.90608 -0.00035 -0.00912 0.00000 -0.00917 1.89690 A15 1.90897 0.00151 -0.00333 0.00000 -0.00354 1.90543 A16 1.90316 -0.00336 -0.01495 0.00000 -0.01496 1.88820 A17 1.90419 -0.00350 -0.01288 0.00000 -0.01316 1.89103 A18 1.90759 -0.00225 -0.00608 0.00000 -0.00618 1.90141 A19 2.20263 0.00779 0.21646 0.00000 0.21672 2.41935 A20 2.00597 -0.00809 -0.17686 0.00000 -0.17659 1.82937 A21 2.07459 0.00030 -0.03961 0.00000 -0.04013 2.03446 A22 2.07360 -0.01384 -0.04159 0.00000 -0.04276 2.03084 A23 2.17856 0.00465 0.16832 0.00000 0.16824 2.34679 A24 2.03089 0.00914 -0.12701 0.00000 -0.12655 1.90433 A25 2.11853 0.00670 0.04828 0.00000 0.04756 2.16609 A26 2.09514 0.01481 0.00149 0.00000 0.00172 2.09686 A27 2.06948 -0.02152 -0.04983 0.00000 -0.04952 2.01996 A28 2.07255 -0.01761 -0.04370 0.00000 -0.04345 2.02910 A29 2.12306 0.03479 0.05733 0.00000 0.05795 2.18101 A30 2.08438 -0.01260 -0.02003 0.00000 -0.02036 2.06402 A31 2.07574 -0.02219 -0.03730 0.00000 -0.03763 2.03812 A32 2.10390 -0.01037 0.01900 0.00000 0.01963 2.12353 A33 2.09544 0.00303 0.00209 0.00000 0.00209 2.09752 A34 2.10197 0.01083 0.01515 0.00000 0.01515 2.11712 A35 2.08578 -0.01387 -0.01724 0.00000 -0.01724 2.06853 A36 1.90034 -0.00973 -0.02059 0.00000 -0.02064 1.87969 A37 1.91110 0.00086 0.00094 0.00000 0.00092 1.91203 A38 1.91058 0.00049 -0.00011 0.00000 -0.00014 1.91043 A39 1.91520 0.00423 0.00913 0.00000 0.00909 1.92429 A40 1.91470 0.00368 0.00813 0.00000 0.00807 1.92276 A41 1.91185 0.00042 0.00244 0.00000 0.00244 1.91429 A42 1.90564 -0.00190 -0.00999 0.00000 -0.01016 1.89548 A43 1.91531 0.00398 0.00936 0.00000 0.00936 1.92467 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-0.00312 0.00000 -0.00324 -1.05200 D121 3.13542 -0.00513 -0.01235 0.00000 -0.01215 3.12327 D122 1.04989 0.00185 0.00538 0.00000 0.00543 1.05532 D123 3.13734 -0.00255 -0.00850 0.00000 -0.00850 3.12884 D124 1.03834 -0.00690 -0.01772 0.00000 -0.01741 1.02092 D125 -1.04719 0.00009 0.00001 0.00000 0.00017 -1.04702 D126 1.05094 0.00338 0.00749 0.00000 0.00714 1.05809 D127 -1.04806 -0.00097 -0.00173 0.00000 -0.00177 -1.04983 D128 -3.13359 0.00602 0.01600 0.00000 0.01581 -3.11778 D129 -3.13767 0.00389 0.00785 0.00000 0.00782 -3.12985 D130 -1.04107 0.00506 0.01225 0.00000 0.01219 -1.02889 D131 1.05143 0.00381 0.00847 0.00000 0.00827 1.05970 D132 -1.05127 -0.00271 -0.00814 0.00000 -0.00798 -1.05925 D133 1.04533 -0.00154 -0.00374 0.00000 -0.00362 1.04171 D134 3.13783 -0.00279 -0.00753 0.00000 -0.00753 3.13030 D135 1.04450 -0.00140 -0.00540 0.00000 -0.00533 1.03917 D136 3.14109 -0.00023 -0.00100 0.00000 -0.00096 3.14013 D137 -1.04959 -0.00148 -0.00478 0.00000 -0.00488 -1.05447 D138 2.93842 0.00834 0.02011 0.00000 0.01995 2.95837 D139 0.83635 0.00139 0.00475 0.00000 0.00482 0.84117 D140 -1.25812 0.00208 0.00461 0.00000 0.00470 -1.25341 D141 3.14108 -0.00028 -0.00103 0.00000 -0.00094 3.14014 D142 -0.00082 -0.00012 -0.00164 0.00000 -0.00155 -0.00238 D143 1.04315 -0.00306 -0.00809 0.00000 -0.00794 1.03522 D144 -2.09874 -0.00291 -0.00870 0.00000 -0.00855 -2.10729 D145 -1.04139 0.00476 0.01161 0.00000 0.01137 -1.03002 D146 2.09989 0.00492 0.01100 0.00000 0.01076 2.11065 D147 3.14151 0.00014 -0.00016 0.00000 -0.00015 3.14136 D148 0.00022 -0.00002 0.00044 0.00000 0.00044 0.00066 Item Value Threshold Converged? Maximum Force 0.124811 0.000450 NO RMS Force 0.017114 0.000300 NO Maximum Displacement 2.676204 0.001800 NO RMS Displacement 0.457858 0.001200 NO Predicted change in Energy=-2.162422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -1.518326 -3.729926 -0.026401 2 6 0 -2.931682 -4.272640 -0.322401 3 1 0 -3.644823 -3.893883 0.412001 4 1 0 -3.249080 -3.956389 -1.318592 5 1 0 -2.920911 -5.364952 -0.279646 6 6 0 -0.656771 -4.406981 -1.121051 7 1 0 0.365844 -4.148483 -1.070050 8 1 0 -0.740525 -5.492830 -1.011508 9 1 0 -1.036238 -4.118956 -2.106503 10 6 0 -1.613435 -2.163545 -0.033766 11 6 0 -0.712056 -1.003851 -0.101168 12 6 0 -1.328769 0.269998 -0.145659 13 7 0 -2.663596 0.467129 -0.095772 14 6 0 -3.421664 -0.632552 0.010787 15 7 0 -2.950898 -1.894280 0.045892 16 7 0 -4.847905 -0.471434 0.083109 17 6 0 -5.731669 -1.665416 0.198029 18 1 0 -5.094732 -2.548730 0.211417 19 1 0 -6.310907 -1.603466 1.120441 20 1 0 -6.406903 -1.701561 -0.658118 21 16 0 -5.581057 1.099963 0.033564 22 6 0 -4.721448 2.166473 1.180986 23 1 0 -5.204511 3.143966 1.149550 24 1 0 -4.788541 1.742571 2.185455 25 1 0 -3.678864 2.242624 0.872267 26 8 0 -5.467489 1.724474 -1.453105 27 8 0 -7.123427 0.948139 0.502296 28 6 0 -0.484677 1.518033 -0.221158 29 6 0 -0.481561 2.428675 0.848635 30 6 0 0.300169 3.588257 0.784047 31 6 0 1.067787 3.821003 -0.353996 32 6 0 1.079907 2.934856 -1.428193 33 6 0 0.297821 1.775941 -1.359992 34 1 0 0.296257 1.077497 -2.191819 35 1 0 1.687437 3.143477 -2.304469 36 9 0 1.855995 4.989245 -0.421484 37 1 0 0.309996 4.297767 1.606824 38 1 0 -1.085845 2.233418 1.729816 39 6 0 0.803851 -0.824532 -0.071644 40 6 0 1.535958 -1.154930 0.999741 41 6 0 3.047969 -0.906948 1.090249 42 6 0 3.831328 -1.549195 -0.087064 43 6 0 5.356321 -1.325074 -0.020160 44 6 0 5.705955 0.182838 -0.049379 45 6 0 7.209973 0.429200 -0.000762 46 8 0 7.602476 1.782570 -0.025936 47 1 0 8.591853 1.904960 0.007423 48 8 0 8.042576 -0.459889 0.057205 49 1 0 5.310160 0.622123 -0.969338 50 1 0 5.256963 0.682816 0.811478 51 8 0 5.933497 -2.003448 -1.167538 52 1 0 6.885717 -1.712401 -1.214736 53 1 0 5.753285 -1.765071 0.899027 54 1 0 3.646473 -2.623244 -0.076377 55 1 0 3.470700 -1.120994 -1.025418 56 8 0 3.484453 -1.471658 2.367351 57 1 0 4.478716 -1.476238 2.384113 58 1 0 3.223313 0.171900 1.087517 59 1 0 1.049244 -1.605942 1.861006 60 1 0 1.280427 -0.347934 -0.924366 61 1 0 -1.201320 -4.034175 0.976073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1819350 0.0552730 0.0448631 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3593.3024489912 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.53D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999256 0.012001 -0.002256 0.036588 Ang= 4.42 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.63870782 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014972750 0.012533809 -0.000850986 2 6 0.012484005 -0.014509321 0.002806477 3 1 -0.004386131 -0.002836703 0.008240687 4 1 0.001423032 0.000157667 0.001953762 5 1 -0.002423030 -0.001810584 0.001315649 6 6 0.014654904 0.005542985 0.001426829 7 1 -0.014920258 -0.009836067 -0.023212385 8 1 -0.000993728 0.001123516 -0.000253487 9 1 -0.001430485 -0.000539127 0.001065859 10 6 0.017815227 0.025954699 -0.006585391 11 6 -0.007197794 -0.005328962 0.003744383 12 6 0.009954286 0.006378866 0.012510269 13 7 -0.002644461 -0.004195413 0.000264503 14 6 -0.002609232 -0.002313517 0.002939854 15 7 0.001907393 0.019443790 -0.030995200 16 7 -0.007149512 -0.018655904 -0.015136853 17 6 0.003651004 0.008019778 -0.008294999 18 1 0.000616812 0.003281009 -0.002492875 19 1 0.000708242 0.000884704 0.001051118 20 1 0.000482904 0.000146810 0.001152077 21 16 0.004223542 0.126046476 0.067237386 22 6 0.001690700 -0.010339588 -0.009155925 23 1 0.000177143 0.002773965 0.005162602 24 1 0.001165565 0.000489652 0.001905742 25 1 -0.000068523 0.001729215 0.002606049 26 8 0.059386096 -0.086677391 0.000783757 27 8 -0.077180498 -0.040368600 -0.058329686 28 6 0.003431467 0.001423987 0.006582375 29 6 -0.007863751 0.004565856 -0.000913916 30 6 0.000517720 0.000114922 -0.001475657 31 6 -0.004362136 0.008102688 -0.028412168 32 6 -0.001684229 0.000629942 0.000675359 33 6 0.007594941 0.003746482 -0.009454627 34 1 0.000728613 0.001984580 -0.000538252 35 1 0.001605851 0.000304275 -0.000983541 36 9 0.007400574 -0.011686560 0.039460302 37 1 -0.001767699 0.000553954 -0.000250012 38 1 -0.000691145 -0.000089766 -0.000125709 39 6 0.005472130 -0.020115485 0.029032136 40 6 -0.012026976 -0.001231540 -0.005138415 41 6 0.002915517 -0.018787593 0.011017912 42 6 0.005931364 -0.003370174 -0.010447074 43 6 -0.018433457 0.010841339 0.001414814 44 6 -0.005516474 -0.006093673 -0.004473887 45 6 -0.014692052 -0.004282112 -0.034969612 46 8 0.003284493 -0.007748360 0.023455870 47 1 0.008269398 -0.000092814 0.024273284 48 8 0.004861350 0.009836369 0.000177441 49 1 0.002348306 0.002936582 -0.001915341 50 1 0.001537698 0.004477235 -0.003472986 51 8 0.007020323 -0.000686475 -0.018770373 52 1 0.014233418 -0.000501299 0.016809570 53 1 -0.000592988 -0.004974160 -0.001549402 54 1 -0.002091946 0.001008418 0.003657920 55 1 -0.002147446 0.000718512 0.003397848 56 8 -0.015082776 0.005888606 -0.008410696 57 1 0.014083380 0.012875210 0.013246303 58 1 0.002657962 0.002025858 -0.003843028 59 1 -0.000615495 -0.003459552 -0.003060979 60 1 0.001286839 -0.002599998 0.004606599 61 1 -0.001977221 -0.003411019 -0.000461273 ------------------------------------------------------------------- Cartesian Forces: Max 0.126046476 RMS 0.017911059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104396422 RMS 0.014142002 Search for a local minimum. Step number 3 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00236 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00244 0.00268 0.00283 0.00369 Eigenvalues --- 0.00369 0.00369 0.00370 0.00503 0.00882 Eigenvalues --- 0.00992 0.01156 0.01237 0.01293 0.01368 Eigenvalues --- 0.01487 0.01502 0.01740 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01814 0.03293 0.03442 0.04052 Eigenvalues --- 0.04059 0.04311 0.04731 0.04803 0.04809 Eigenvalues --- 0.04838 0.05148 0.05293 0.05313 0.05550 Eigenvalues --- 0.05603 0.05669 0.05776 0.05998 0.06134 Eigenvalues --- 0.06970 0.07147 0.07256 0.07446 0.07838 Eigenvalues --- 0.08130 0.08356 0.09148 0.12234 0.12692 Eigenvalues --- 0.13209 0.14787 0.15807 0.15975 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16152 0.16378 0.17239 Eigenvalues --- 0.17730 0.19110 0.19493 0.19592 0.21517 Eigenvalues --- 0.22000 0.22005 0.22047 0.22105 0.22303 Eigenvalues --- 0.23034 0.24005 0.24960 0.24982 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26285 Eigenvalues --- 0.26921 0.28306 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28586 0.28752 0.29896 0.30367 0.30487 Eigenvalues --- 0.31792 0.32376 0.32377 0.33192 0.34140 Eigenvalues --- 0.34797 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35902 Eigenvalues --- 0.38341 0.38629 0.39074 0.39523 0.39876 Eigenvalues --- 0.39877 0.40019 0.41724 0.41788 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.49912 Eigenvalues --- 0.64846 0.74915 RFO step: Lambda=-1.55314207D-01 EMin= 2.29996968D-03 Quartic linear search produced a step of 0.07389. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.25339917 RMS(Int)= 0.00929123 Iteration 2 RMS(Cart)= 0.03266249 RMS(Int)= 0.00027525 Iteration 3 RMS(Cart)= 0.00040867 RMS(Int)= 0.00024271 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00024271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91516 0.00844 0.00025 0.01670 0.01695 2.93211 R2 2.92690 -0.00062 0.00082 0.00093 0.00176 2.92866 R3 2.96551 0.00679 0.00273 0.01939 0.02212 2.98763 R4 2.06838 0.00224 0.00042 0.00491 0.00533 2.07371 R5 2.06264 -0.00501 0.00014 -0.00794 -0.00780 2.05484 R6 2.06418 -0.00006 0.00022 0.00051 0.00073 2.06490 R7 2.06585 0.00267 0.00030 0.00528 0.00558 2.07143 R8 1.99558 0.02929 -0.00316 0.04050 0.03734 2.03291 R9 2.06844 -0.00079 0.00043 -0.00016 0.00027 2.06871 R10 2.06842 0.00035 0.00042 0.00176 0.00218 2.07061 R11 2.77855 -0.04501 0.00426 -0.05509 -0.05092 2.72763 R12 2.58254 -0.01371 -0.00538 -0.03653 -0.04188 2.54066 R13 2.67582 0.00941 -0.00080 0.01136 0.01044 2.68626 R14 2.88516 -0.01632 -0.00123 -0.03457 -0.03581 2.84936 R15 2.55156 -0.01557 -0.00692 -0.04219 -0.04914 2.50242 R16 2.85078 -0.00255 -0.00293 -0.01268 -0.01560 2.83518 R17 2.53204 -0.01339 -0.00787 -0.04173 -0.04951 2.48253 R18 2.54574 -0.01538 -0.00719 -0.04341 -0.05048 2.49526 R19 2.71579 -0.02191 -0.00771 -0.06102 -0.06873 2.64705 R20 2.81553 -0.00999 -0.00280 -0.02585 -0.02865 2.78688 R21 3.27815 -0.01407 -0.00328 -0.03549 -0.03878 3.23937 R22 2.05808 -0.00356 -0.00008 -0.00615 -0.00623 2.05185 R23 2.06162 0.00055 0.00009 0.00116 0.00125 2.06287 R24 2.06165 0.00072 0.00009 0.00146 0.00155 2.06320 R25 3.37672 0.00185 -0.00029 0.00289 0.00260 3.37932 R26 3.05476 -0.10440 -0.01243 -0.22412 -0.23654 2.81821 R27 3.05976 -0.10335 -0.01218 -0.22154 -0.23372 2.82604 R28 2.06130 0.00028 0.00007 0.00068 0.00075 2.06205 R29 2.06418 0.00050 0.00022 0.00143 0.00164 2.06582 R30 2.05979 -0.00184 0.00000 -0.00306 -0.00306 2.05673 R31 2.65487 -0.00446 -0.00183 -0.01182 -0.01366 2.64122 R32 2.65623 -0.00207 -0.00176 -0.00811 -0.00988 2.64636 R33 2.64555 -0.00414 -0.00228 -0.01273 -0.01501 2.63054 R34 2.05256 -0.00063 -0.00036 -0.00204 -0.00240 2.05017 R35 2.63110 -0.00721 -0.00299 -0.01931 -0.02229 2.60881 R36 2.05317 -0.00113 -0.00033 -0.00279 -0.00312 2.05005 R37 2.63161 -0.00617 -0.00297 -0.01770 -0.02066 2.61095 R38 2.66620 -0.04181 -0.00736 -0.09207 -0.09943 2.56677 R39 2.64521 -0.00521 -0.00230 -0.01430 -0.01660 2.62860 R40 2.05318 -0.00108 -0.00033 -0.00271 -0.00303 2.05015 R41 2.05256 -0.00076 -0.00036 -0.00226 -0.00262 2.04995 R42 2.53041 -0.00072 0.00280 0.00795 0.01075 2.54115 R43 2.05399 -0.00414 -0.00029 -0.00769 -0.00797 2.04602 R44 2.90051 -0.01334 -0.00048 -0.02681 -0.02729 2.87322 R45 2.05458 0.00022 -0.00026 -0.00033 -0.00058 2.05399 R46 2.93498 -0.00450 0.00122 -0.00537 -0.00415 2.93083 R47 2.76469 -0.01828 -0.00344 -0.04149 -0.04493 2.71976 R48 2.06548 0.00466 0.00028 0.00855 0.00883 2.07431 R49 2.91552 -0.00353 0.00026 -0.00603 -0.00577 2.90975 R50 2.05960 0.00278 -0.00001 0.00464 0.00463 2.06423 R51 2.06484 0.00187 0.00025 0.00381 0.00406 2.06890 R52 2.92566 -0.00312 0.00076 -0.00394 -0.00317 2.92248 R53 2.74486 -0.02079 -0.00442 -0.04857 -0.05299 2.69187 R54 2.06671 0.00474 0.00034 0.00886 0.00920 2.07591 R55 2.88152 -0.00953 -0.00141 -0.02194 -0.02335 2.85817 R56 2.06660 0.00177 0.00033 0.00389 0.00423 2.07082 R57 2.06374 0.00251 0.00019 0.00474 0.00493 2.06867 R58 2.66331 -0.04511 -0.00844 -0.10227 -0.11071 2.55260 R59 2.30443 -0.01076 -0.00517 -0.02663 -0.03180 2.27264 R60 1.88496 -0.02181 -0.00489 -0.04714 -0.05203 1.83292 R61 1.88372 -0.02111 -0.00495 -0.04624 -0.05119 1.83253 R62 1.87917 -0.02317 -0.00517 -0.05002 -0.05519 1.82398 A1 1.79286 0.00500 -0.00574 0.01089 0.00639 1.79925 A2 1.86997 0.03317 -0.00191 0.09748 0.09668 1.96665 A3 1.92122 -0.01309 0.00051 -0.03103 -0.03073 1.89050 A4 2.05638 -0.02838 0.00711 -0.06164 -0.05622 2.00016 A5 1.94409 0.00399 0.00159 -0.00328 -0.00281 1.94128 A6 1.87476 0.00068 -0.00186 -0.00724 -0.01002 1.86475 A7 1.92562 0.01044 0.00074 0.03039 0.03102 1.95664 A8 1.91703 0.00268 0.00031 0.00840 0.00855 1.92558 A9 1.91239 -0.00496 0.00009 -0.01456 -0.01440 1.89800 A10 1.90002 -0.00371 -0.00052 -0.00799 -0.00883 1.89119 A11 1.90376 -0.00378 -0.00034 -0.01191 -0.01213 1.89164 A12 1.90479 -0.00079 -0.00029 -0.00473 -0.00500 1.89979 A13 1.97961 -0.00058 0.00339 0.00541 0.00878 1.98839 A14 1.89690 0.00127 -0.00068 0.00209 0.00140 1.89831 A15 1.90543 0.00207 -0.00026 0.00503 0.00474 1.91017 A16 1.88820 -0.00032 -0.00111 -0.00327 -0.00438 1.88382 A17 1.89103 -0.00074 -0.00097 -0.00429 -0.00531 1.88572 A18 1.90141 -0.00181 -0.00046 -0.00551 -0.00597 1.89544 A19 2.41935 -0.08785 0.01601 -0.14210 -0.12606 2.29329 A20 1.82937 0.08083 -0.01305 0.13653 0.12351 1.95288 A21 2.03446 0.00702 -0.00297 0.00558 0.00254 2.03700 A22 2.03084 0.00288 -0.00316 -0.00301 -0.00642 2.02442 A23 2.34679 -0.05913 0.01243 -0.09198 -0.07945 2.26734 A24 1.90433 0.05616 -0.00935 0.09456 0.08528 1.98961 A25 2.16609 -0.00685 0.00351 -0.00479 -0.00143 2.16466 A26 2.09686 0.02582 0.00013 0.05357 0.05376 2.15062 A27 2.01996 -0.01898 -0.00366 -0.04883 -0.05242 1.96754 A28 2.02910 -0.00362 -0.00321 -0.01288 -0.01603 2.01307 A29 2.18101 0.00646 0.00428 0.02545 0.02989 2.21090 A30 2.06402 -0.00589 -0.00150 -0.01656 -0.01815 2.04587 A31 2.03812 -0.00058 -0.00278 -0.00894 -0.01181 2.02630 A32 2.12353 -0.00588 0.00145 -0.01038 -0.00875 2.11478 A33 2.09752 0.01051 0.00015 0.02210 0.02224 2.11977 A34 2.11712 0.00897 0.00112 0.02147 0.02258 2.13970 A35 2.06853 -0.01949 -0.00127 -0.04360 -0.04488 2.02365 A36 1.87969 -0.00342 -0.00153 -0.01257 -0.01409 1.86560 A37 1.91203 0.00155 0.00007 0.00446 0.00453 1.91656 A38 1.91043 0.00152 -0.00001 0.00387 0.00385 1.91429 A39 1.92429 0.00128 0.00067 0.00522 0.00590 1.93019 A40 1.92276 0.00040 0.00060 0.00202 0.00262 1.92538 A41 1.91429 -0.00133 0.00018 -0.00307 -0.00290 1.91139 A42 1.89548 0.00341 -0.00075 -0.00190 -0.00288 1.89259 A43 1.92467 0.00065 0.00069 0.00541 0.00616 1.93083 A44 1.88534 -0.01049 -0.00125 -0.03373 -0.03525 1.85009 A45 1.90305 -0.00353 -0.00037 -0.00550 -0.00585 1.89720 A46 1.90533 -0.00390 -0.00027 -0.01264 -0.01333 1.89199 A47 1.94915 0.01361 0.00190 0.04697 0.04904 1.99819 A48 1.87896 -0.00823 -0.00156 -0.02614 -0.02785 1.85111 A49 1.90638 -0.00078 -0.00021 -0.00239 -0.00266 1.90372 A50 1.89649 -0.00152 -0.00070 -0.00505 -0.00582 1.89067 A51 1.92524 0.00310 0.00072 0.00866 0.00924 1.93448 A52 1.93138 0.00426 0.00102 0.01325 0.01411 1.94549 A53 1.92444 0.00278 0.00068 0.01040 0.01108 1.93552 A54 2.09368 -0.00370 -0.00003 -0.00775 -0.00780 2.08587 A55 2.09882 0.00812 0.00022 0.01736 0.01756 2.11638 A56 2.09068 -0.00443 -0.00019 -0.00964 -0.00987 2.08081 A57 2.09786 0.00322 0.00017 0.00754 0.00770 2.10557 A58 2.09440 -0.00172 0.00000 -0.00388 -0.00387 2.09053 A59 2.09092 -0.00150 -0.00017 -0.00367 -0.00384 2.08708 A60 2.07605 -0.00274 -0.00090 -0.00847 -0.00936 2.06668 A61 2.10716 0.00290 0.00063 0.00870 0.00932 2.11648 A62 2.09998 -0.00016 0.00027 -0.00023 0.00004 2.10002 A63 2.12812 0.00375 0.00166 0.01195 0.01363 2.14176 A64 2.07775 -0.00176 -0.00082 -0.00572 -0.00655 2.07120 A65 2.07731 -0.00199 -0.00084 -0.00623 -0.00709 2.07022 A66 2.07646 -0.00277 -0.00088 -0.00841 -0.00928 2.06718 A67 2.09995 -0.00013 0.00027 -0.00022 0.00005 2.10000 A68 2.10678 0.00290 0.00061 0.00862 0.00922 2.11600 A69 2.09719 0.00297 0.00014 0.00701 0.00714 2.10433 A70 2.09635 -0.00084 0.00010 -0.00143 -0.00133 2.09502 A71 2.08964 -0.00213 -0.00023 -0.00559 -0.00582 2.08381 A72 2.12863 0.00219 0.00167 0.00914 0.01078 2.13941 A73 2.06198 -0.00220 -0.00161 -0.00901 -0.01066 2.05133 A74 2.08999 0.00022 -0.00023 0.00064 0.00037 2.09036 A75 2.14827 0.00565 0.00265 0.01906 0.02171 2.16999 A76 2.08452 0.00194 -0.00049 0.00503 0.00453 2.08905 A77 2.05026 -0.00760 -0.00217 -0.02414 -0.02631 2.02394 A78 1.96638 -0.00103 0.00275 0.00340 0.00623 1.97261 A79 1.85773 -0.00485 -0.00262 -0.01933 -0.02202 1.83571 A80 1.89374 0.00054 -0.00084 -0.00187 -0.00281 1.89093 A81 1.93009 0.00575 0.00097 0.01661 0.01762 1.94770 A82 1.90218 0.00060 -0.00041 0.00287 0.00244 1.90462 A83 1.91273 -0.00120 0.00009 -0.00247 -0.00256 1.91017 A84 1.98844 0.00695 0.00384 0.02604 0.02986 2.01830 A85 1.89076 -0.00188 -0.00098 -0.00648 -0.00744 1.88332 A86 1.89912 -0.00050 -0.00056 -0.00101 -0.00157 1.89754 A87 1.88639 -0.00165 -0.00120 -0.00627 -0.00750 1.87889 A88 1.88235 -0.00224 -0.00140 -0.00795 -0.00947 1.87289 A89 1.91626 -0.00085 0.00027 -0.00507 -0.00491 1.91135 A90 1.94324 0.00377 0.00161 0.01364 0.01527 1.95851 A91 1.86572 -0.00495 -0.00222 -0.01774 -0.02004 1.84569 A92 1.91429 0.00048 0.00018 0.00180 0.00188 1.91617 A93 1.92862 0.00259 0.00089 0.00920 0.01021 1.93883 A94 1.90259 -0.00125 -0.00040 -0.00275 -0.00319 1.89940 A95 1.90899 -0.00073 -0.00008 -0.00454 -0.00467 1.90432 A96 1.96006 -0.00112 0.00243 0.00431 0.00673 1.96680 A97 1.90221 0.00230 -0.00041 0.00573 0.00534 1.90755 A98 1.91578 0.00283 0.00026 0.00933 0.00960 1.92539 A99 1.89537 -0.00095 -0.00076 -0.00570 -0.00650 1.88887 A100 1.88222 -0.00036 -0.00141 -0.00445 -0.00594 1.87629 A101 1.90754 -0.00285 -0.00016 -0.00994 -0.01017 1.89737 A102 2.01448 -0.01953 -0.00394 -0.05054 -0.05448 1.96001 A103 2.16176 0.00876 0.00332 0.02664 0.02996 2.19172 A104 2.10694 0.01077 0.00062 0.02390 0.02452 2.13146 A105 1.97519 -0.02542 -0.00587 -0.08080 -0.08668 1.88852 A106 1.85524 -0.00445 -0.00273 -0.01796 -0.02069 1.83455 A107 1.89103 -0.00225 -0.00097 -0.00816 -0.00913 1.88191 D1 3.10686 0.00204 -0.00173 -0.01197 -0.01446 3.09240 D2 -1.08169 0.00573 -0.00171 0.00265 0.00037 -1.08132 D3 1.01055 0.00333 -0.00182 -0.00701 -0.00946 1.00109 D4 -0.99860 -0.01185 0.00242 -0.02970 -0.02654 -1.02514 D5 1.09604 -0.00817 0.00243 -0.01508 -0.01171 1.08432 D6 -3.09491 -0.01057 0.00233 -0.02474 -0.02154 -3.11645 D7 1.03474 0.00071 -0.00062 0.00016 -0.00078 1.03397 D8 3.12937 0.00440 -0.00061 0.01477 0.01405 -3.13976 D9 -1.06157 0.00200 -0.00072 0.00511 0.00423 -1.05734 D10 -3.13744 0.01344 0.00018 0.04262 0.04254 -3.09490 D11 -1.03661 0.01355 0.00049 0.04344 0.04367 -0.99295 D12 1.03529 0.01329 -0.00061 0.04092 0.04002 1.07531 D13 1.09606 -0.01653 0.00247 -0.05423 -0.05122 1.04484 D14 -3.08630 -0.01642 0.00278 -0.05341 -0.05009 -3.13639 D15 -1.01439 -0.01667 0.00167 -0.05593 -0.05373 -1.06813 D16 -1.08142 0.00279 -0.00172 0.01095 0.00898 -1.07244 D17 1.01940 0.00290 -0.00140 0.01177 0.01011 1.02951 D18 3.09131 0.00264 -0.00251 0.00924 0.00646 3.09777 D19 -2.87388 -0.00371 -0.00385 -0.01452 -0.01736 -2.89124 D20 0.26523 -0.00226 -0.00395 -0.00647 -0.00945 0.25577 D21 -0.86592 0.01011 -0.00813 0.03400 0.02493 -0.84099 D22 2.27318 0.01156 -0.00823 0.04205 0.03284 2.30602 D23 1.34551 -0.00606 -0.00239 -0.02535 -0.02775 1.31776 D24 -1.79857 -0.00461 -0.00249 -0.01730 -0.01984 -1.81841 D25 3.08423 0.00154 -0.00280 0.00652 0.00333 3.08757 D26 -0.11721 0.00152 -0.00584 -0.00024 -0.00606 -0.12328 D27 -0.05467 -0.00007 -0.00269 -0.00226 -0.00499 -0.05966 D28 3.02707 -0.00009 -0.00572 -0.00903 -0.01438 3.01268 D29 -3.09516 -0.00166 0.00226 -0.00880 -0.00706 -3.10222 D30 0.04459 -0.00078 0.00220 -0.00315 -0.00067 0.04392 D31 0.03037 0.00083 0.00154 0.00719 0.00871 0.03908 D32 -3.13755 0.00010 0.00024 0.00372 0.00382 -3.13373 D33 -3.06603 0.00434 0.00361 0.01786 0.02165 -3.04438 D34 0.04924 0.00362 0.00230 0.01439 0.01676 0.06600 D35 -1.11436 0.00197 -0.00328 0.00835 0.00516 -1.10920 D36 2.10462 -0.00103 0.00052 -0.00318 -0.00256 2.10205 D37 1.97048 0.00093 -0.00612 -0.00001 -0.00622 1.96425 D38 -1.09373 -0.00207 -0.00232 -0.01154 -0.01394 -1.10768 D39 0.00750 -0.00096 0.00032 -0.00650 -0.00608 0.00142 D40 -3.10882 -0.00087 0.00156 -0.00454 -0.00304 -3.11186 D41 -1.99368 0.00300 0.00063 0.01634 0.01693 -1.97675 D42 1.15032 0.00585 0.00075 0.03061 0.03139 1.18171 D43 1.12372 0.00244 -0.00053 0.01363 0.01307 1.13679 D44 -2.01547 0.00529 -0.00041 0.02790 0.02754 -1.98793 D45 -0.02192 0.00022 -0.00110 0.00024 -0.00096 -0.02288 D46 3.12913 0.00153 -0.00062 0.00736 0.00671 3.13584 D47 -0.00576 0.00100 -0.00027 0.00489 0.00453 -0.00123 D48 3.12650 -0.00033 -0.00074 -0.00218 -0.00310 3.12340 D49 3.13830 -0.00141 -0.00016 -0.00741 -0.00762 3.13068 D50 0.00079 0.00024 0.00004 0.00132 0.00156 0.00235 D51 0.00539 -0.00024 0.00027 -0.00107 -0.00101 0.00439 D52 -3.13212 0.00141 0.00047 0.00766 0.00817 -3.12394 D53 0.00166 0.00047 0.00008 0.00312 0.00316 0.00481 D54 2.09482 0.00088 0.00002 0.00451 0.00447 2.09929 D55 -2.08876 0.00114 0.00028 0.00589 0.00612 -2.08264 D56 3.13928 -0.00107 -0.00011 -0.00524 -0.00530 3.13398 D57 -1.05074 -0.00066 -0.00017 -0.00384 -0.00398 -1.05473 D58 1.04887 -0.00040 0.00008 -0.00246 -0.00233 1.04653 D59 -0.83431 -0.00454 -0.00049 -0.02231 -0.02261 -0.85692 D60 1.24999 -0.00637 -0.00099 -0.02697 -0.02787 1.22212 D61 -2.89872 0.00406 0.00098 0.01258 0.01339 -2.88533 D62 2.31129 -0.00299 -0.00030 -0.01386 -0.01404 2.29725 D63 -1.88759 -0.00482 -0.00080 -0.01852 -0.01931 -1.90689 D64 0.24689 0.00561 0.00117 0.02103 0.02196 0.26884 D65 -3.12561 0.00504 0.00079 0.01924 0.01999 -3.10562 D66 -1.03495 0.00351 0.00060 0.01303 0.01362 -1.02133 D67 1.06513 0.00551 0.00088 0.02120 0.02199 1.08712 D68 1.05979 0.00431 0.00062 0.01707 0.01768 1.07747 D69 -3.13274 0.00278 0.00044 0.01085 0.01132 -3.12142 D70 -1.03266 0.00478 0.00071 0.01903 0.01968 -1.01297 D71 -1.07389 -0.00778 -0.00131 -0.02935 -0.03060 -1.10449 D72 1.01676 -0.00930 -0.00150 -0.03557 -0.03696 0.97980 D73 3.11685 -0.00730 -0.00122 -0.02739 -0.02859 3.08825 D74 3.14128 0.00134 -0.00002 0.00672 0.00658 -3.13532 D75 0.00111 0.00186 0.00005 0.00933 0.00929 0.01040 D76 -0.00271 -0.00147 -0.00013 -0.00744 -0.00754 -0.01025 D77 3.14031 -0.00095 -0.00006 -0.00484 -0.00484 3.13547 D78 3.14115 -0.00176 -0.00002 -0.00872 -0.00882 3.13233 D79 0.00193 -0.00067 0.00009 -0.00334 -0.00330 -0.00138 D80 0.00196 0.00108 0.00010 0.00553 0.00560 0.00756 D81 -3.13726 0.00217 0.00021 0.01091 0.01112 -3.12615 D82 0.00161 0.00083 0.00008 0.00418 0.00426 0.00587 D83 -3.14033 0.00057 0.00006 0.00287 0.00295 -3.13738 D84 -3.14140 0.00031 0.00001 0.00157 0.00156 -3.13984 D85 -0.00015 0.00005 -0.00001 0.00027 0.00025 0.00009 D86 0.00024 0.00021 0.00001 0.00107 0.00111 0.00135 D87 3.14117 -0.00019 -0.00002 -0.00098 -0.00098 3.14019 D88 -3.14101 0.00047 0.00003 0.00237 0.00241 -3.13860 D89 -0.00008 0.00007 0.00000 0.00032 0.00032 0.00024 D90 -0.00097 -0.00059 -0.00005 -0.00295 -0.00299 -0.00397 D91 3.13958 -0.00094 -0.00010 -0.00472 -0.00483 3.13474 D92 3.14128 -0.00018 -0.00002 -0.00090 -0.00090 3.14037 D93 -0.00136 -0.00053 -0.00007 -0.00267 -0.00274 -0.00410 D94 -0.00014 -0.00007 -0.00001 -0.00040 -0.00045 -0.00059 D95 3.13909 -0.00115 -0.00012 -0.00576 -0.00593 3.13317 D96 -3.14069 0.00028 0.00004 0.00138 0.00141 -3.13927 D97 -0.00145 -0.00080 -0.00007 -0.00398 -0.00406 -0.00552 D98 -3.07457 -0.00118 0.00331 -0.00303 0.00029 -3.07428 D99 0.04877 -0.00173 0.00241 -0.00632 -0.00394 0.04483 D100 -0.01158 0.00176 -0.00057 0.00827 0.00772 -0.00386 D101 3.11177 0.00121 -0.00148 0.00498 0.00349 3.11525 D102 -0.96681 0.00046 -0.00037 -0.00113 -0.00151 -0.96832 D103 -3.08505 -0.00280 -0.00152 -0.01081 -0.01224 -3.09729 D104 1.14098 0.00093 0.00029 0.00337 0.00362 1.14460 D105 2.19269 0.00091 0.00051 0.00183 0.00230 2.19499 D106 0.07446 -0.00235 -0.00064 -0.00785 -0.00843 0.06603 D107 -1.98270 0.00137 0.00117 0.00632 0.00743 -1.97527 D108 -3.13524 0.00102 0.00031 0.00383 0.00415 -3.13110 D109 -1.03535 0.00207 0.00058 0.00803 0.00858 -1.02677 D110 1.04724 -0.00032 0.00000 -0.00237 -0.00242 1.04481 D111 -1.05869 -0.00188 -0.00056 -0.00708 -0.00760 -1.06629 D112 1.04120 -0.00083 -0.00029 -0.00288 -0.00316 1.03803 D113 3.12379 -0.00322 -0.00087 -0.01328 -0.01416 3.10962 D114 1.04499 0.00059 -0.00011 0.00202 0.00196 1.04695 D115 -3.13831 0.00164 0.00016 0.00622 0.00639 -3.13191 D116 -1.05572 -0.00075 -0.00042 -0.00417 -0.00461 -1.06033 D117 2.96444 0.00125 0.00177 0.00902 0.01068 2.97512 D118 0.82320 0.00220 -0.00053 0.00733 0.00688 0.83008 D119 -1.27418 -0.00140 -0.00068 -0.00511 -0.00574 -1.27993 D120 -1.05200 -0.00052 -0.00024 -0.00380 -0.00409 -1.05609 D121 3.12327 -0.00276 -0.00090 -0.01177 -0.01260 3.11067 D122 1.05532 0.00068 0.00040 0.00280 0.00322 1.05854 D123 3.12884 -0.00142 -0.00063 -0.00781 -0.00846 3.12038 D124 1.02092 -0.00366 -0.00129 -0.01578 -0.01698 1.00395 D125 -1.04702 -0.00022 0.00001 -0.00121 -0.00116 -1.04818 D126 1.05809 0.00171 0.00053 0.00597 0.00639 1.06447 D127 -1.04983 -0.00053 -0.00013 -0.00200 -0.00213 -1.05196 D128 -3.11778 0.00291 0.00117 0.01257 0.01369 -3.10409 D129 -3.12985 0.00251 0.00058 0.01073 0.01128 -3.11857 D130 -1.02889 0.00216 0.00090 0.01022 0.01109 -1.01780 D131 1.05970 0.00177 0.00061 0.00719 0.00774 1.06744 D132 -1.05925 0.00042 -0.00059 0.00326 0.00272 -1.05653 D133 1.04171 0.00007 -0.00027 0.00275 0.00253 1.04424 D134 3.13030 -0.00031 -0.00056 -0.00028 -0.00082 3.12948 D135 1.03917 0.00033 -0.00039 0.00160 0.00122 1.04038 D136 3.14013 -0.00003 -0.00007 0.00108 0.00102 3.14115 D137 -1.05447 -0.00041 -0.00036 -0.00194 -0.00232 -1.05679 D138 2.95837 0.00541 0.00147 0.02628 0.02767 2.98604 D139 0.84117 0.00239 0.00036 0.01537 0.01575 0.85692 D140 -1.25341 0.00279 0.00035 0.01593 0.01634 -1.23708 D141 3.14014 0.00024 -0.00007 0.00142 0.00136 3.14149 D142 -0.00238 0.00083 -0.00011 0.00453 0.00443 0.00205 D143 1.03522 -0.00130 -0.00059 -0.00464 -0.00519 1.03003 D144 -2.10729 -0.00071 -0.00063 -0.00153 -0.00212 -2.10941 D145 -1.03002 0.00282 0.00084 0.01276 0.01354 -1.01648 D146 2.11065 0.00341 0.00079 0.01587 0.01661 2.12726 D147 3.14136 0.00035 -0.00001 0.00185 0.00183 -3.13999 D148 0.00066 -0.00022 0.00003 -0.00116 -0.00112 -0.00046 Item Value Threshold Converged? Maximum Force 0.104396 0.000450 NO RMS Force 0.014142 0.000300 NO Maximum Displacement 1.212004 0.001800 NO RMS Displacement 0.279579 0.001200 NO Predicted change in Energy=-9.825789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.997204 -3.640295 -0.093351 2 6 0 -2.190682 -4.594403 -0.363110 3 1 0 -2.977205 -4.486116 0.379880 4 1 0 -2.618962 -4.397272 -1.348863 5 1 0 -1.828361 -5.628557 -0.334752 6 6 0 0.011055 -4.015309 -1.208967 7 1 0 0.940883 -3.476918 -1.155679 8 1 0 0.235766 -5.084206 -1.135771 9 1 0 -0.439098 -3.819076 -2.188484 10 6 0 -1.424977 -2.118366 -0.077272 11 6 0 -0.643244 -0.906503 -0.138006 12 6 0 -1.379680 0.308989 -0.168445 13 7 0 -2.700466 0.377019 -0.101581 14 6 0 -3.318540 -0.777771 -0.000361 15 7 0 -2.758355 -1.973381 0.015731 16 7 0 -4.716725 -0.751230 0.080290 17 6 0 -5.505354 -1.993197 0.182661 18 1 0 -4.797954 -2.816924 0.183539 19 1 0 -6.087962 -1.986469 1.105788 20 1 0 -6.178755 -2.072738 -0.673044 21 16 0 -5.616060 0.707750 0.047715 22 6 0 -4.894246 1.843492 1.225404 23 1 0 -5.515694 2.740074 1.200050 24 1 0 -4.910846 1.386796 2.218483 25 1 0 -3.873691 2.057254 0.913424 26 8 0 -5.563574 1.327152 -1.307889 27 8 0 -6.992035 0.354397 0.514929 28 6 0 -0.732507 1.660566 -0.241558 29 6 0 -0.838775 2.534439 0.844048 30 6 0 -0.253835 3.796777 0.798537 31 6 0 0.425710 4.165000 -0.345346 32 6 0 0.546110 3.333930 -1.442527 33 6 0 -0.039166 2.073318 -1.386116 34 1 0 0.039115 1.411192 -2.241814 35 1 0 1.083872 3.665601 -2.324454 36 9 0 0.997094 5.396201 -0.396058 37 1 0 -0.326701 4.481641 1.636709 38 1 0 -1.378766 2.226124 1.733072 39 6 0 0.851950 -0.716651 -0.094934 40 6 0 1.593487 -1.049064 0.976466 41 6 0 3.088357 -0.798359 1.095862 42 6 0 3.902444 -1.419081 -0.069193 43 6 0 5.426864 -1.213332 -0.000580 44 6 0 5.816185 0.283286 -0.016856 45 6 0 7.313063 0.497139 0.018068 46 8 0 7.644229 1.806610 0.003461 47 1 0 8.611512 1.874801 0.025793 48 8 0 8.143408 -0.372131 0.052820 49 1 0 5.424571 0.749409 -0.928017 50 1 0 5.389961 0.796354 0.851157 51 8 0 5.960235 -1.893972 -1.132558 52 1 0 6.895827 -1.640650 -1.162183 53 1 0 5.823321 -1.672848 0.915074 54 1 0 3.713338 -2.494912 -0.075232 55 1 0 3.556824 -0.981751 -1.011482 56 8 0 3.464961 -1.363019 2.365008 57 1 0 4.428880 -1.361211 2.414846 58 1 0 3.256338 0.286237 1.114178 59 1 0 1.118158 -1.510985 1.837916 60 1 0 1.319850 -0.234196 -0.943791 61 1 0 -0.592151 -3.867234 0.900950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755694 0.0559044 0.0448654 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3613.5184135773 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.28D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999491 -0.007877 0.000314 -0.030898 Ang= -3.65 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.71951273 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008032903 0.014795473 -0.002139548 2 6 0.009123537 -0.002290893 -0.009431726 3 1 0.003215882 0.000435700 0.001786182 4 1 0.000193210 0.000658419 0.001079103 5 1 -0.000007513 0.000907052 -0.000543671 6 6 0.007880003 0.000640964 -0.004024693 7 1 -0.004528591 -0.002206873 -0.012412799 8 1 -0.001249335 0.000892735 -0.000224077 9 1 -0.000721956 -0.000676999 0.000612561 10 6 0.003567455 0.006118663 -0.002610805 11 6 -0.006433206 -0.004042954 -0.002160102 12 6 -0.007039695 -0.003140591 -0.005657098 13 7 0.001171513 0.006762142 -0.009240391 14 6 0.010272526 0.005330345 0.020729224 15 7 -0.010406846 -0.012159718 0.008209539 16 7 0.006606320 -0.007245831 -0.002779204 17 6 0.002971103 0.003608567 -0.002242457 18 1 -0.000386839 0.000123797 0.000229284 19 1 -0.000050192 0.000401355 0.001505882 20 1 0.000571178 -0.000502401 0.001527996 21 16 0.005272208 0.056353787 0.027650074 22 6 -0.000075520 -0.009324691 -0.005183322 23 1 0.000452493 0.001028708 0.002476967 24 1 0.000781564 0.001185243 0.000272341 25 1 0.001140633 0.001483794 -0.000016502 26 8 0.010011114 -0.027981793 -0.004877035 27 8 -0.019725553 -0.017965743 -0.017858442 28 6 -0.005447514 -0.006184266 0.003338972 29 6 0.000728805 0.000476438 0.000035368 30 6 0.006987674 -0.002626916 0.001288330 31 6 -0.002424056 0.006019902 -0.015090639 32 6 -0.005820562 0.001303346 0.003805208 33 6 0.000947565 -0.001366436 0.000410523 34 1 -0.000392721 0.000242907 0.001065611 35 1 0.000612129 0.000558240 -0.000922281 36 9 0.000629827 -0.002115803 0.005013185 37 1 -0.000664521 0.000447564 -0.000758573 38 1 0.000347982 -0.000783482 0.000322465 39 6 0.009606673 -0.015493690 0.015832272 40 6 -0.009462172 0.008852951 0.001829507 41 6 0.000837297 -0.008015274 0.006363080 42 6 0.007057063 -0.001829864 -0.006772384 43 6 -0.001716592 0.007279134 0.001022551 44 6 -0.000665044 -0.004923482 0.006038964 45 6 0.008324953 0.014463932 -0.007264346 46 8 0.007591301 0.006993298 0.002918544 47 1 -0.003846240 -0.004278803 -0.001211820 48 8 -0.013535985 -0.017502142 0.006382262 49 1 0.002280447 0.001553442 -0.001446550 50 1 0.000488240 0.003666654 -0.001889646 51 8 0.004205563 0.003934328 -0.002864261 52 1 -0.003070487 -0.006129840 0.000672573 53 1 0.001100034 -0.002837140 -0.001730668 54 1 -0.002155811 0.001758231 0.002591201 55 1 -0.001108814 -0.000083028 0.003294254 56 8 -0.000679603 0.006004286 0.002628822 57 1 -0.000876449 -0.002426937 -0.002738307 58 1 0.000749269 0.001519447 -0.002733084 59 1 0.000083012 -0.002212934 -0.001643037 60 1 -0.002029631 0.001959674 -0.000545702 61 1 -0.003254221 -0.001411997 -0.001919673 ------------------------------------------------------------------- Cartesian Forces: Max 0.056353787 RMS 0.007746305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039565321 RMS 0.006042115 Search for a local minimum. Step number 4 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.08D-02 DEPred=-9.83D-02 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 8.4853D-01 1.6487D+00 Trust test= 8.22D-01 RLast= 5.50D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.00244 0.00268 0.00282 0.00369 Eigenvalues --- 0.00369 0.00369 0.00370 0.00503 0.00897 Eigenvalues --- 0.00977 0.01166 0.01243 0.01291 0.01368 Eigenvalues --- 0.01502 0.01511 0.01743 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01821 0.03279 0.03293 0.03992 Eigenvalues --- 0.04088 0.04207 0.04677 0.04765 0.04768 Eigenvalues --- 0.04913 0.05060 0.05217 0.05255 0.05353 Eigenvalues --- 0.05408 0.05701 0.05743 0.06051 0.06325 Eigenvalues --- 0.07115 0.07223 0.07300 0.07518 0.07984 Eigenvalues --- 0.08255 0.08645 0.09258 0.12440 0.12748 Eigenvalues --- 0.13072 0.15791 0.15947 0.15961 0.15983 Eigenvalues --- 0.15998 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 0.16156 0.16390 0.16475 0.17438 Eigenvalues --- 0.17837 0.18992 0.19506 0.19619 0.21871 Eigenvalues --- 0.22000 0.22004 0.22032 0.22137 0.22999 Eigenvalues --- 0.23248 0.23832 0.24141 0.24950 0.24978 Eigenvalues --- 0.24994 0.24996 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25425 0.26858 Eigenvalues --- 0.27298 0.27793 0.28511 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28554 Eigenvalues --- 0.28630 0.28952 0.30367 0.30486 0.31111 Eigenvalues --- 0.32350 0.32376 0.32965 0.33668 0.34459 Eigenvalues --- 0.34763 0.34801 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34864 0.37683 Eigenvalues --- 0.38311 0.38578 0.39011 0.39780 0.39876 Eigenvalues --- 0.39888 0.40641 0.41726 0.41780 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.47531 0.48701 Eigenvalues --- 0.64785 0.75851 RFO step: Lambda=-3.96319294D-02 EMin= 2.29997324D-03 Quartic linear search produced a step of 0.23061. Iteration 1 RMS(Cart)= 0.26877467 RMS(Int)= 0.00684213 Iteration 2 RMS(Cart)= 0.02182467 RMS(Int)= 0.00028931 Iteration 3 RMS(Cart)= 0.00013155 RMS(Int)= 0.00028468 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00028468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93211 -0.00377 0.00391 -0.02012 -0.01621 2.91590 R2 2.92866 -0.00175 0.00041 -0.00653 -0.00613 2.92254 R3 2.98763 -0.02563 0.00510 -0.11416 -0.10906 2.87857 R4 2.07371 0.00051 0.00123 0.00108 0.00231 2.07602 R5 2.05484 0.00344 -0.00180 0.01408 0.01228 2.06712 R6 2.06490 0.00085 0.00017 0.00308 0.00325 2.06815 R7 2.07143 -0.00098 0.00129 -0.00420 -0.00291 2.06852 R8 2.03291 0.01334 0.00861 0.03284 0.04145 2.07436 R9 2.06871 -0.00046 0.00006 -0.00093 -0.00086 2.06784 R10 2.07061 -0.00011 0.00050 -0.00036 0.00014 2.07075 R11 2.72763 -0.02669 -0.01174 -0.07141 -0.08292 2.64471 R12 2.54066 -0.00179 -0.00966 -0.01007 -0.01933 2.52133 R13 2.68626 -0.00538 0.00241 -0.02470 -0.02249 2.66377 R14 2.84936 -0.01072 -0.00826 -0.03577 -0.04402 2.80533 R15 2.50242 0.01822 -0.01133 0.05018 0.03845 2.54087 R16 2.83518 0.00064 -0.00360 -0.00199 -0.00559 2.82959 R17 2.48253 0.02593 -0.01142 0.07278 0.06116 2.54369 R18 2.49526 0.01176 -0.01164 0.03284 0.02137 2.51663 R19 2.64705 0.00614 -0.01585 0.01998 0.00413 2.65118 R20 2.78688 0.00071 -0.00661 0.00384 -0.00277 2.78411 R21 3.23937 0.00189 -0.00894 0.01018 0.00124 3.24061 R22 2.05185 0.00017 -0.00144 0.00271 0.00127 2.05311 R23 2.06287 -0.00006 0.00029 -0.00038 -0.00009 2.06278 R24 2.06320 0.00046 0.00036 0.00116 0.00151 2.06472 R25 3.37932 0.00432 0.00060 0.01485 0.01545 3.39478 R26 2.81821 -0.02763 -0.05455 -0.05397 -0.10852 2.70970 R27 2.82604 -0.02896 -0.05390 -0.05879 -0.11268 2.71336 R28 2.06205 0.00028 0.00017 0.00082 0.00099 2.06304 R29 2.06582 -0.00045 0.00038 -0.00136 -0.00099 2.06483 R30 2.05673 -0.00117 -0.00071 -0.00261 -0.00332 2.05341 R31 2.64122 0.00321 -0.00315 0.00803 0.00487 2.64609 R32 2.64636 0.00160 -0.00228 0.00261 0.00032 2.64668 R33 2.63054 0.00354 -0.00346 0.00862 0.00516 2.63570 R34 2.05017 0.00071 -0.00055 0.00205 0.00150 2.05167 R35 2.60881 0.00742 -0.00514 0.01973 0.01460 2.62341 R36 2.05005 0.00000 -0.00072 0.00015 -0.00057 2.04949 R37 2.61095 0.00692 -0.00476 0.01794 0.01318 2.62413 R38 2.56677 -0.00547 -0.02293 -0.00597 -0.02890 2.53786 R39 2.62860 0.00400 -0.00383 0.01021 0.00638 2.63498 R40 2.05015 -0.00003 -0.00070 0.00002 -0.00067 2.04947 R41 2.04995 0.00101 -0.00060 0.00305 0.00245 2.05239 R42 2.54115 -0.00734 0.00248 -0.01299 -0.01051 2.53065 R43 2.04602 0.00278 -0.00184 0.01072 0.00888 2.05490 R44 2.87322 -0.00458 -0.00629 -0.01169 -0.01799 2.85523 R45 2.05399 0.00061 -0.00013 0.00180 0.00166 2.05565 R46 2.93083 -0.00500 -0.00096 -0.01457 -0.01553 2.91531 R47 2.71976 -0.00387 -0.01036 -0.00760 -0.01796 2.70180 R48 2.07431 0.00319 0.00204 0.00792 0.00996 2.08427 R49 2.90975 -0.00212 -0.00133 -0.00537 -0.00670 2.90305 R50 2.06423 0.00154 0.00107 0.00415 0.00522 2.06944 R51 2.06890 0.00069 0.00094 0.00143 0.00236 2.07126 R52 2.92248 -0.00315 -0.00073 -0.00860 -0.00933 2.91315 R53 2.69187 -0.00189 -0.01222 -0.00135 -0.01357 2.67830 R54 2.07591 0.00322 0.00212 0.00798 0.01010 2.08601 R55 2.85817 0.00046 -0.00538 0.00493 -0.00045 2.85772 R56 2.07082 0.00061 0.00097 0.00138 0.00236 2.07318 R57 2.06867 0.00118 0.00114 0.00264 0.00378 2.07245 R58 2.55260 -0.00020 -0.02553 0.01091 -0.01463 2.53797 R59 2.27264 0.02284 -0.00733 0.03492 0.02759 2.30022 R60 1.83292 0.00521 -0.01200 0.01797 0.00597 1.83890 R61 1.83253 0.00334 -0.01181 0.01264 0.00083 1.83336 R62 1.82398 0.00345 -0.01273 0.01348 0.00075 1.82473 A1 1.79925 0.02158 0.00147 0.12912 0.13084 1.93009 A2 1.96665 -0.00572 0.02229 -0.08007 -0.05644 1.91021 A3 1.89050 -0.00472 -0.00709 -0.00693 -0.01495 1.87554 A4 2.00016 -0.01213 -0.01296 -0.03578 -0.04783 1.95233 A5 1.94128 -0.00509 -0.00065 -0.02169 -0.02403 1.91725 A6 1.86475 0.00595 -0.00231 0.01547 0.01132 1.87607 A7 1.95664 0.00188 0.00715 -0.00168 0.00544 1.96207 A8 1.92558 0.00098 0.00197 0.00149 0.00342 1.92900 A9 1.89800 -0.00066 -0.00332 0.00606 0.00274 1.90074 A10 1.89119 -0.00134 -0.00204 -0.00974 -0.01185 1.87935 A11 1.89164 -0.00047 -0.00280 0.00469 0.00189 1.89353 A12 1.89979 -0.00045 -0.00115 -0.00076 -0.00192 1.89788 A13 1.98839 -0.00230 0.00202 -0.01359 -0.01154 1.97685 A14 1.89831 0.00220 0.00032 0.01268 0.01300 1.91130 A15 1.91017 0.00123 0.00109 0.00615 0.00722 1.91739 A16 1.88382 0.00002 -0.00101 0.00076 -0.00021 1.88361 A17 1.88572 0.00033 -0.00122 0.00235 0.00114 1.88686 A18 1.89544 -0.00153 -0.00138 -0.00862 -0.01005 1.88539 A19 2.29329 -0.03957 -0.02907 -0.11216 -0.14155 2.15174 A20 1.95288 0.01737 0.02848 0.02469 0.05284 2.00573 A21 2.03700 0.02219 0.00059 0.08752 0.08871 2.12571 A22 2.02442 0.00219 -0.00148 -0.00351 -0.00494 2.01949 A23 2.26734 -0.02696 -0.01832 -0.08162 -0.09996 2.16738 A24 1.98961 0.02477 0.01967 0.08527 0.10489 2.09450 A25 2.16466 -0.00675 -0.00033 -0.02717 -0.02810 2.13656 A26 2.15062 -0.00370 0.01240 -0.03095 -0.01827 2.13235 A27 1.96754 0.01046 -0.01209 0.05833 0.04653 2.01407 A28 2.01307 0.00388 -0.00370 0.02557 0.02094 2.03401 A29 2.21090 -0.01123 0.00689 -0.03164 -0.02479 2.18611 A30 2.04587 0.00537 -0.00419 0.01971 0.01553 2.06139 A31 2.02630 0.00585 -0.00272 0.01184 0.00911 2.03541 A32 2.11478 -0.01022 -0.00202 -0.05029 -0.05145 2.06333 A33 2.11977 0.00270 0.00513 0.00177 0.00675 2.12651 A34 2.13970 0.00550 0.00521 0.01863 0.02366 2.16336 A35 2.02365 -0.00821 -0.01035 -0.02074 -0.03123 1.99242 A36 1.86560 -0.00055 -0.00325 -0.00512 -0.00834 1.85726 A37 1.91656 0.00178 0.00104 0.00939 0.01041 1.92696 A38 1.91429 0.00200 0.00089 0.01003 0.01089 1.92518 A39 1.93019 -0.00035 0.00136 -0.00113 0.00026 1.93045 A40 1.92538 -0.00096 0.00060 -0.00491 -0.00429 1.92110 A41 1.91139 -0.00183 -0.00067 -0.00787 -0.00861 1.90278 A42 1.89259 0.00061 -0.00067 -0.02189 -0.02340 1.86919 A43 1.93083 -0.00122 0.00142 -0.00666 -0.00525 1.92558 A44 1.85009 -0.00608 -0.00813 -0.03730 -0.04653 1.80356 A45 1.89720 -0.00139 -0.00135 0.00025 -0.00130 1.89590 A46 1.89199 -0.00326 -0.00307 -0.01813 -0.02270 1.86929 A47 1.99819 0.01087 0.01131 0.07839 0.09003 2.08823 A48 1.85111 -0.00441 -0.00642 -0.02403 -0.03053 1.82058 A49 1.90372 0.00036 -0.00061 0.00313 0.00239 1.90610 A50 1.89067 0.00168 -0.00134 0.01181 0.01041 1.90109 A51 1.93448 0.00065 0.00213 -0.00230 -0.00035 1.93413 A52 1.94549 0.00095 0.00325 0.00233 0.00558 1.95107 A53 1.93552 0.00058 0.00256 0.00810 0.01055 1.94606 A54 2.08587 0.00066 -0.00180 0.00671 0.00491 2.09078 A55 2.11638 0.00024 0.00405 -0.00449 -0.00044 2.11594 A56 2.08081 -0.00091 -0.00228 -0.00214 -0.00445 2.07636 A57 2.10557 0.00147 0.00178 0.00327 0.00504 2.11060 A58 2.09053 -0.00105 -0.00089 -0.00307 -0.00396 2.08657 A59 2.08708 -0.00042 -0.00088 -0.00020 -0.00108 2.08601 A60 2.06668 0.00032 -0.00216 0.00249 0.00034 2.06702 A61 2.11648 0.00097 0.00215 0.00416 0.00631 2.12279 A62 2.10002 -0.00129 0.00001 -0.00665 -0.00664 2.09338 A63 2.14176 -0.00293 0.00314 -0.01019 -0.00704 2.13472 A64 2.07120 0.00143 -0.00151 0.00490 0.00338 2.07458 A65 2.07022 0.00150 -0.00163 0.00531 0.00366 2.07389 A66 2.06718 0.00034 -0.00214 0.00240 0.00027 2.06745 A67 2.10000 -0.00136 0.00001 -0.00695 -0.00695 2.09305 A68 2.11600 0.00102 0.00213 0.00455 0.00667 2.12267 A69 2.10433 0.00170 0.00165 0.00424 0.00587 2.11019 A70 2.09502 -0.00127 -0.00031 -0.00501 -0.00532 2.08970 A71 2.08381 -0.00043 -0.00134 0.00071 -0.00064 2.08318 A72 2.13941 0.00194 0.00249 0.00824 0.01073 2.15013 A73 2.05133 -0.00169 -0.00246 -0.00964 -0.01210 2.03923 A74 2.09036 -0.00016 0.00008 0.00125 0.00134 2.09170 A75 2.16999 0.00356 0.00501 0.01441 0.01941 2.18940 A76 2.08905 0.00096 0.00105 0.00576 0.00680 2.09585 A77 2.02394 -0.00451 -0.00607 -0.02028 -0.02636 1.99759 A78 1.97261 -0.00213 0.00144 -0.00934 -0.00787 1.96474 A79 1.83571 0.00056 -0.00508 0.00326 -0.00181 1.83390 A80 1.89093 0.00011 -0.00065 -0.00316 -0.00382 1.88711 A81 1.94770 0.00129 0.00406 0.00683 0.01088 1.95859 A82 1.90462 0.00082 0.00056 0.00547 0.00600 1.91063 A83 1.91017 -0.00071 -0.00059 -0.00349 -0.00417 1.90600 A84 2.01830 -0.00011 0.00689 0.00555 0.01236 2.03066 A85 1.88332 0.00048 -0.00172 0.00291 0.00119 1.88451 A86 1.89754 0.00098 -0.00036 0.00835 0.00793 1.90548 A87 1.87889 0.00016 -0.00173 0.00004 -0.00173 1.87716 A88 1.87289 0.00018 -0.00218 0.00168 -0.00065 1.87223 A89 1.91135 -0.00186 -0.00113 -0.02052 -0.02167 1.88967 A90 1.95851 0.00064 0.00352 0.00524 0.00875 1.96726 A91 1.84569 -0.00026 -0.00462 -0.00010 -0.00481 1.84088 A92 1.91617 -0.00019 0.00043 -0.00253 -0.00214 1.91403 A93 1.93883 0.00068 0.00235 0.00577 0.00815 1.94698 A94 1.89940 -0.00025 -0.00074 -0.00095 -0.00167 1.89773 A95 1.90432 -0.00065 -0.00108 -0.00784 -0.00894 1.89538 A96 1.96680 -0.00197 0.00155 -0.00021 0.00130 1.96810 A97 1.90755 0.00203 0.00123 0.00976 0.01101 1.91856 A98 1.92539 0.00173 0.00221 0.01182 0.01399 1.93938 A99 1.88887 -0.00040 -0.00150 -0.00569 -0.00721 1.88166 A100 1.87629 0.00095 -0.00137 0.00400 0.00252 1.87881 A101 1.89737 -0.00247 -0.00234 -0.02109 -0.02349 1.87388 A102 1.96001 -0.00330 -0.01256 -0.00645 -0.01902 1.94098 A103 2.19172 -0.00081 0.00691 -0.00370 0.00320 2.19492 A104 2.13146 0.00411 0.00565 0.01013 0.01578 2.14723 A105 1.88852 -0.00500 -0.01999 -0.01792 -0.03790 1.85061 A106 1.83455 0.00425 -0.00477 0.02147 0.01670 1.85125 A107 1.88191 0.00198 -0.00210 0.01134 0.00923 1.89114 D1 3.09240 0.00208 -0.00334 0.03284 0.03008 3.12247 D2 -1.08132 0.00232 0.00008 0.02034 0.02104 -1.06029 D3 1.00109 0.00195 -0.00218 0.02403 0.02244 1.02353 D4 -1.02514 -0.00168 -0.00612 0.02947 0.02289 -1.00225 D5 1.08432 -0.00144 -0.00270 0.01698 0.01385 1.09817 D6 -3.11645 -0.00181 -0.00497 0.02066 0.01526 -3.10119 D7 1.03397 -0.00078 -0.00018 -0.00368 -0.00403 1.02994 D8 -3.13976 -0.00054 0.00324 -0.01618 -0.01307 3.13036 D9 -1.05734 -0.00092 0.00097 -0.01249 -0.01166 -1.06900 D10 -3.09490 -0.00125 0.00981 -0.02976 -0.02030 -3.11520 D11 -0.99295 -0.00116 0.01007 -0.02862 -0.01893 -1.01188 D12 1.07531 -0.00101 0.00923 -0.02804 -0.01915 1.05616 D13 1.04484 -0.00222 -0.01181 0.00027 -0.01084 1.03400 D14 -3.13639 -0.00212 -0.01155 0.00140 -0.00948 3.13732 D15 -1.06813 -0.00197 -0.01239 0.00198 -0.00970 -1.07782 D16 -1.07244 0.00274 0.00207 0.02281 0.02455 -1.04789 D17 1.02951 0.00283 0.00233 0.02394 0.02591 1.05543 D18 3.09777 0.00298 0.00149 0.02452 0.02569 3.12346 D19 -2.89124 -0.00708 -0.00400 -0.07407 -0.07839 -2.96963 D20 0.25577 -0.00707 -0.00218 -0.08640 -0.08860 0.16717 D21 -0.84099 0.00835 0.00575 0.01080 0.01667 -0.82432 D22 2.30602 0.00837 0.00757 -0.00152 0.00646 2.31248 D23 1.31776 -0.00184 -0.00640 -0.02942 -0.03606 1.28170 D24 -1.81841 -0.00182 -0.00458 -0.04175 -0.04627 -1.86468 D25 3.08757 0.00036 0.00077 -0.00547 -0.00456 3.08301 D26 -0.12328 0.00145 -0.00140 0.00090 -0.00021 -0.12348 D27 -0.05966 0.00032 -0.00115 0.00714 0.00619 -0.05347 D28 3.01268 0.00141 -0.00332 0.01352 0.01053 3.02322 D29 -3.10222 -0.00100 -0.00163 0.00217 0.00145 -3.10077 D30 0.04392 -0.00077 -0.00015 -0.00753 -0.00781 0.03611 D31 0.03908 -0.00047 0.00201 -0.00626 -0.00401 0.03507 D32 -3.13373 0.00025 0.00088 0.00386 0.00468 -3.12905 D33 -3.04438 0.00056 0.00499 -0.00543 -0.00014 -3.04452 D34 0.06600 0.00128 0.00386 0.00469 0.00854 0.07454 D35 -1.10920 0.00157 0.00119 0.01778 0.01913 -1.09007 D36 2.10205 0.00018 -0.00059 0.02016 0.01975 2.12180 D37 1.96425 0.00197 -0.00144 0.02134 0.01974 1.98399 D38 -1.10768 0.00058 -0.00322 0.02373 0.02035 -1.08733 D39 0.00142 -0.00025 -0.00140 -0.00018 -0.00168 -0.00026 D40 -3.11186 -0.00071 -0.00070 -0.00809 -0.00888 -3.12074 D41 -1.97675 0.00000 0.00390 -0.02659 -0.02270 -1.99945 D42 1.18171 0.00070 0.00724 -0.03131 -0.02406 1.15765 D43 1.13679 0.00040 0.00301 -0.01871 -0.01570 1.12109 D44 -1.98793 0.00110 0.00635 -0.02342 -0.01707 -2.00500 D45 -0.02288 0.00054 -0.00022 0.00266 0.00223 -0.02066 D46 3.13584 0.00097 0.00155 0.00931 0.01071 -3.13664 D47 -0.00123 0.00051 0.00105 0.00312 0.00423 0.00300 D48 3.12340 0.00009 -0.00071 -0.00339 -0.00408 3.11932 D49 3.13068 -0.00105 -0.00176 -0.01456 -0.01674 3.11394 D50 0.00235 0.00056 0.00036 0.01754 0.01814 0.02049 D51 0.00439 -0.00049 -0.00023 -0.00818 -0.00865 -0.00426 D52 -3.12394 0.00111 0.00189 0.02393 0.02623 -3.09771 D53 0.00481 0.00054 0.00073 0.01473 0.01524 0.02005 D54 2.09929 0.00079 0.00103 0.01559 0.01638 2.11567 D55 -2.08264 0.00090 0.00141 0.01805 0.01929 -2.06335 D56 3.13398 -0.00087 -0.00122 -0.01508 -0.01609 3.11789 D57 -1.05473 -0.00062 -0.00092 -0.01421 -0.01496 -1.06968 D58 1.04653 -0.00051 -0.00054 -0.01176 -0.01205 1.03448 D59 -0.85692 -0.00395 -0.00521 -0.06067 -0.06540 -0.92232 D60 1.22212 -0.00599 -0.00643 -0.07780 -0.08400 1.13812 D61 -2.88533 0.00265 0.00309 -0.00992 -0.00746 -2.89279 D62 2.29725 -0.00250 -0.00324 -0.03035 -0.03316 2.26409 D63 -1.90689 -0.00455 -0.00445 -0.04748 -0.05176 -1.95866 D64 0.26884 0.00410 0.00506 0.02040 0.02477 0.29362 D65 -3.10562 0.00279 0.00461 0.02267 0.02701 -3.07861 D66 -1.02133 0.00128 0.00314 0.00815 0.01110 -1.01023 D67 1.08712 0.00321 0.00507 0.02690 0.03179 1.11891 D68 1.07747 0.00472 0.00408 0.04342 0.04742 1.12489 D69 -3.12142 0.00321 0.00261 0.02890 0.03150 -3.08992 D70 -1.01297 0.00513 0.00454 0.04765 0.05219 -0.96078 D71 -1.10449 -0.00573 -0.00706 -0.04194 -0.04881 -1.15330 D72 0.97980 -0.00724 -0.00852 -0.05646 -0.06472 0.91508 D73 3.08825 -0.00531 -0.00659 -0.03771 -0.04403 3.04422 D74 -3.13532 0.00065 0.00152 0.00382 0.00530 -3.13002 D75 0.01040 0.00078 0.00214 0.00370 0.00581 0.01621 D76 -0.01025 -0.00002 -0.00174 0.00841 0.00667 -0.00358 D77 3.13547 0.00011 -0.00112 0.00829 0.00718 -3.14053 D78 3.13233 -0.00089 -0.00203 -0.00624 -0.00830 3.12403 D79 -0.00138 -0.00027 -0.00076 0.00118 0.00040 -0.00098 D80 0.00756 -0.00021 0.00129 -0.01103 -0.00974 -0.00218 D81 -3.12615 0.00041 0.00256 -0.00361 -0.00104 -3.12719 D82 0.00587 0.00014 0.00098 -0.00176 -0.00078 0.00509 D83 -3.13738 0.00010 0.00068 -0.00102 -0.00033 -3.13771 D84 -3.13984 0.00002 0.00036 -0.00164 -0.00130 -3.14115 D85 0.00009 -0.00002 0.00006 -0.00091 -0.00085 -0.00076 D86 0.00135 -0.00005 0.00026 -0.00252 -0.00225 -0.00090 D87 3.14019 -0.00001 -0.00023 0.00086 0.00065 3.14084 D88 -3.13860 -0.00001 0.00056 -0.00326 -0.00271 -3.14131 D89 0.00024 0.00003 0.00007 0.00012 0.00020 0.00044 D90 -0.00397 -0.00016 -0.00069 -0.00003 -0.00071 -0.00467 D91 3.13474 -0.00027 -0.00111 -0.00051 -0.00162 3.13312 D92 3.14037 -0.00021 -0.00021 -0.00341 -0.00361 3.13677 D93 -0.00410 -0.00031 -0.00063 -0.00389 -0.00452 -0.00862 D94 -0.00059 0.00030 -0.00010 0.00689 0.00679 0.00620 D95 3.13317 -0.00033 -0.00137 -0.00051 -0.00190 3.13127 D96 -3.13927 0.00041 0.00033 0.00740 0.00774 -3.13153 D97 -0.00552 -0.00022 -0.00094 -0.00001 -0.00095 -0.00646 D98 -3.07428 -0.00077 0.00007 0.00164 0.00174 -3.07254 D99 0.04483 -0.00103 -0.00091 -0.00492 -0.00586 0.03896 D100 -0.00386 0.00059 0.00178 -0.00121 0.00061 -0.00325 D101 3.11525 0.00034 0.00080 -0.00776 -0.00699 3.10826 D102 -0.96832 0.00010 -0.00035 -0.00447 -0.00480 -0.97312 D103 -3.09729 -0.00062 -0.00282 -0.00962 -0.01241 -3.10969 D104 1.14460 -0.00015 0.00083 -0.00576 -0.00490 1.13970 D105 2.19499 0.00028 0.00053 0.00158 0.00207 2.19707 D106 0.06603 -0.00044 -0.00194 -0.00357 -0.00553 0.06050 D107 -1.97527 0.00004 0.00171 0.00029 0.00198 -1.97329 D108 -3.13110 -0.00034 0.00096 -0.00565 -0.00467 -3.13576 D109 -1.02677 0.00016 0.00198 0.00024 0.00223 -1.02454 D110 1.04481 -0.00123 -0.00056 -0.01796 -0.01857 1.02625 D111 -1.06629 -0.00017 -0.00175 -0.00306 -0.00481 -1.07110 D112 1.03803 0.00034 -0.00073 0.00283 0.00209 1.04013 D113 3.10962 -0.00106 -0.00327 -0.01537 -0.01871 3.09091 D114 1.04695 0.00033 0.00045 0.00064 0.00115 1.04809 D115 -3.13191 0.00083 0.00147 0.00653 0.00805 -3.12387 D116 -1.06033 -0.00056 -0.00106 -0.01167 -0.01275 -1.07308 D117 2.97512 0.00007 0.00246 0.01344 0.01587 2.99099 D118 0.83008 0.00156 0.00159 0.01878 0.02037 0.85045 D119 -1.27993 0.00017 -0.00132 0.00983 0.00853 -1.27139 D120 -1.05609 -0.00027 -0.00094 -0.00929 -0.01025 -1.06634 D121 3.11067 -0.00129 -0.00291 -0.01933 -0.02221 3.08846 D122 1.05854 -0.00029 0.00074 -0.00876 -0.00802 1.05051 D123 3.12038 -0.00094 -0.00195 -0.01671 -0.01866 3.10172 D124 1.00395 -0.00197 -0.00392 -0.02674 -0.03062 0.97333 D125 -1.04818 -0.00096 -0.00027 -0.01618 -0.01643 -1.06462 D126 1.06447 0.00105 0.00147 0.00642 0.00786 1.07233 D127 -1.05196 0.00003 -0.00049 -0.00361 -0.00410 -1.05606 D128 -3.10409 0.00103 0.00316 0.00695 0.01009 -3.09400 D129 -3.11857 0.00109 0.00260 0.01731 0.01990 -3.09867 D130 -1.01780 0.00070 0.00256 0.01671 0.01925 -0.99855 D131 1.06744 -0.00001 0.00179 0.00410 0.00583 1.07328 D132 -1.05653 0.00163 0.00063 0.02448 0.02516 -1.03137 D133 1.04424 0.00124 0.00058 0.02389 0.02450 1.06874 D134 3.12948 0.00053 -0.00019 0.01127 0.01109 3.14057 D135 1.04038 0.00108 0.00028 0.01774 0.01803 1.05842 D136 3.14115 0.00069 0.00024 0.01714 0.01738 -3.12465 D137 -1.05679 -0.00001 -0.00054 0.00453 0.00397 -1.05282 D138 2.98604 0.00384 0.00638 0.07837 0.08470 3.07074 D139 0.85692 0.00284 0.00363 0.06876 0.07240 0.92931 D140 -1.23708 0.00315 0.00377 0.07140 0.07521 -1.16187 D141 3.14149 0.00049 0.00031 0.01224 0.01255 -3.12914 D142 0.00205 0.00098 0.00102 0.02006 0.02107 0.02312 D143 1.03003 -0.00053 -0.00120 0.00401 0.00286 1.03289 D144 -2.10941 -0.00005 -0.00049 0.01183 0.01137 -2.09804 D145 -1.01648 0.00208 0.00312 0.02966 0.03276 -0.98371 D146 2.12726 0.00256 0.00383 0.03748 0.04128 2.16854 D147 -3.13999 0.00033 0.00042 0.00586 0.00631 -3.13369 D148 -0.00046 -0.00015 -0.00026 -0.00167 -0.00195 -0.00242 Item Value Threshold Converged? Maximum Force 0.039565 0.000450 NO RMS Force 0.006042 0.000300 NO Maximum Displacement 1.538560 0.001800 NO RMS Displacement 0.281383 0.001200 NO Predicted change in Energy=-2.796744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.549882 -3.293538 -0.152257 2 6 0 -1.585381 -4.422305 -0.338160 3 1 0 -2.338420 -4.432419 0.455179 4 1 0 -2.109334 -4.309020 -1.292305 5 1 0 -1.064796 -5.385194 -0.334976 6 6 0 0.508172 -3.335177 -1.279454 7 1 0 1.283488 -2.565156 -1.175025 8 1 0 1.001674 -4.311827 -1.281540 9 1 0 0.021685 -3.199018 -2.251849 10 6 0 -1.267487 -1.951012 -0.097249 11 6 0 -0.600327 -0.721345 -0.135666 12 6 0 -1.425141 0.421675 -0.149022 13 7 0 -2.766003 0.343707 -0.086679 14 6 0 -3.293699 -0.892240 -0.010134 15 7 0 -2.596956 -2.027173 -0.014310 16 7 0 -4.690203 -1.012139 0.050324 17 6 0 -5.356074 -2.325384 0.101138 18 1 0 -4.565486 -3.070615 0.102065 19 1 0 -5.964072 -2.409178 1.003834 20 1 0 -5.996898 -2.459653 -0.773557 21 16 0 -5.768765 0.320247 0.003558 22 6 0 -5.244222 1.469419 1.280841 23 1 0 -5.994640 2.261931 1.255551 24 1 0 -5.250028 0.959837 2.247384 25 1 0 -4.254329 1.843243 1.033638 26 8 0 -5.690094 0.980450 -1.266890 27 8 0 -7.015670 -0.247774 0.432787 28 6 0 -0.864428 1.808941 -0.205294 29 6 0 -1.043718 2.676352 0.879211 30 6 0 -0.543391 3.977866 0.846512 31 6 0 0.132980 4.397586 -0.290848 32 6 0 0.326351 3.568386 -1.387813 33 6 0 -0.174923 2.268325 -1.334509 34 1 0 -0.040435 1.610389 -2.188091 35 1 0 0.853893 3.939078 -2.259881 36 9 0 0.617613 5.649396 -0.332006 37 1 0 -0.672624 4.657979 1.681362 38 1 0 -1.575922 2.329800 1.759776 39 6 0 0.875613 -0.571211 -0.082250 40 6 0 1.614502 -0.958485 0.965324 41 6 0 3.104555 -0.754216 1.109919 42 6 0 3.901208 -1.351244 -0.068583 43 6 0 5.428586 -1.199078 -0.005703 44 6 0 5.879722 0.274889 0.012928 45 6 0 7.384362 0.426313 0.014985 46 8 0 7.742442 1.720341 0.046933 47 1 0 8.715459 1.730222 0.038665 48 8 0 8.191007 -0.484616 -0.019259 49 1 0 5.491220 0.795994 -0.870870 50 1 0 5.491944 0.795658 0.896762 51 8 0 5.923761 -1.880784 -1.145353 52 1 0 6.882880 -1.734817 -1.149894 53 1 0 5.814826 -1.699490 0.899249 54 1 0 3.677801 -2.422105 -0.119483 55 1 0 3.565958 -0.885520 -1.002428 56 8 0 3.444375 -1.365373 2.356974 57 1 0 4.406695 -1.383406 2.434510 58 1 0 3.297757 0.329870 1.172583 59 1 0 1.141327 -1.441000 1.817734 60 1 0 1.347822 -0.061340 -0.918612 61 1 0 -0.064421 -3.448567 0.820974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1772281 0.0552696 0.0445419 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3624.6392951832 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.38D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.010906 0.001765 -0.019302 Ang= -2.55 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.73540122 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0079 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001202093 0.004247075 0.006006797 2 6 -0.003965922 -0.006784421 -0.001200483 3 1 -0.001984819 -0.000681807 -0.001202297 4 1 -0.000079169 -0.000401515 0.000879833 5 1 -0.000859965 -0.000299696 0.001746351 6 6 0.000995662 -0.001559181 0.000594187 7 1 0.001770728 -0.000459802 0.007459090 8 1 -0.001001008 -0.000324846 0.000891017 9 1 -0.000639470 0.000128486 0.000861010 10 6 0.000119862 -0.006461997 0.004787103 11 6 -0.001111614 0.004183784 -0.009951434 12 6 0.004091006 0.004767453 0.003438125 13 7 0.001072361 -0.003027447 0.002291900 14 6 -0.000949243 0.008316810 -0.001883214 15 7 0.001365822 0.004868047 0.000371317 16 7 0.000007079 -0.008236132 -0.006753974 17 6 -0.001579144 -0.002062795 -0.001096452 18 1 -0.000095153 -0.000399323 0.001397600 19 1 -0.000474122 -0.000181236 0.000352789 20 1 -0.000117023 -0.000515267 0.000603019 21 16 -0.001827247 -0.017659939 -0.018310877 22 6 -0.001266471 -0.004446756 -0.000901729 23 1 0.000856158 -0.000000695 -0.000689063 24 1 0.000260233 0.001147523 0.000306540 25 1 -0.000305793 0.000732249 -0.001126444 26 8 -0.024220202 0.024942110 -0.006253807 27 8 0.027629732 0.002749955 0.025231637 28 6 0.000557934 -0.001694798 0.001867472 29 6 0.000935685 0.001331517 -0.001058952 30 6 0.000836467 -0.001314238 0.002575442 31 6 -0.000099457 -0.000193931 0.000920005 32 6 -0.000066209 -0.000969067 0.002171181 33 6 -0.000841520 -0.000206576 -0.000162002 34 1 -0.000076628 0.000360502 0.000329772 35 1 0.000016492 0.000326538 -0.000315319 36 9 -0.000656278 0.001946933 -0.004850927 37 1 -0.000086432 0.000111551 -0.000428561 38 1 0.000107190 -0.000081302 0.000273227 39 6 0.005108364 -0.003303620 -0.003935184 40 6 -0.000821885 0.005752588 -0.000740264 41 6 -0.000838379 -0.001796399 0.000074422 42 6 0.003027626 -0.001842844 -0.002663718 43 6 0.001503683 0.000835960 0.001114020 44 6 -0.000022047 -0.003092828 0.004962441 45 6 0.001693430 0.000976937 0.005383643 46 8 0.000122680 -0.000403906 -0.002977410 47 1 -0.002343729 -0.000999865 -0.003374871 48 8 -0.000455000 0.001772773 -0.000522703 49 1 0.001039399 0.000567072 -0.000384078 50 1 -0.000243962 0.001673493 -0.000796883 51 8 -0.000867516 0.004440655 -0.000704451 52 1 -0.001415728 -0.004910641 -0.000378324 53 1 0.001423664 0.000073968 -0.001996712 54 1 -0.001698998 0.001193134 0.000486483 55 1 -0.000155621 0.000086987 0.001744740 56 8 0.000541558 0.000144207 0.002317930 57 1 -0.001046991 -0.001969793 -0.002400626 58 1 -0.000641502 0.000248790 -0.000758048 59 1 0.000302902 -0.000629549 -0.000613555 60 1 -0.000781797 -0.000134502 -0.001262233 61 1 -0.002951762 -0.000880383 -0.001744498 ------------------------------------------------------------------- Cartesian Forces: Max 0.027629732 RMS 0.004885376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.037514763 RMS 0.004025731 Search for a local minimum. Step number 5 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.59D-02 DEPred=-2.80D-02 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 1.4270D+00 1.5139D+00 Trust test= 5.68D-01 RLast= 5.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00241 0.00241 0.00269 0.00285 0.00369 Eigenvalues --- 0.00369 0.00370 0.00373 0.00503 0.00885 Eigenvalues --- 0.01003 0.01146 0.01240 0.01289 0.01368 Eigenvalues --- 0.01505 0.01536 0.01738 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01831 0.03172 0.03293 0.03919 Eigenvalues --- 0.03935 0.04140 0.04683 0.04709 0.04713 Eigenvalues --- 0.04729 0.05005 0.05179 0.05248 0.05362 Eigenvalues --- 0.05655 0.05659 0.05780 0.05981 0.06493 Eigenvalues --- 0.07113 0.07205 0.07520 0.07593 0.07999 Eigenvalues --- 0.08667 0.08810 0.09344 0.12555 0.12671 Eigenvalues --- 0.12791 0.15892 0.15949 0.15981 0.15997 Eigenvalues --- 0.15998 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 0.16006 Eigenvalues --- 0.16022 0.16257 0.16612 0.17363 0.17711 Eigenvalues --- 0.18591 0.19248 0.19567 0.19674 0.21834 Eigenvalues --- 0.21979 0.22000 0.22005 0.22091 0.22999 Eigenvalues --- 0.23050 0.23993 0.24809 0.24957 0.24971 Eigenvalues --- 0.24980 0.24992 0.24996 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25316 0.26086 0.26861 Eigenvalues --- 0.27163 0.28325 0.28514 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28534 0.28608 Eigenvalues --- 0.28695 0.30362 0.30485 0.31086 0.32327 Eigenvalues --- 0.32376 0.32946 0.33560 0.34130 0.34519 Eigenvalues --- 0.34760 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34849 0.35297 0.38309 Eigenvalues --- 0.38583 0.38971 0.39722 0.39875 0.39886 Eigenvalues --- 0.40577 0.41565 0.41740 0.41780 0.41790 Eigenvalues --- 0.41790 0.41790 0.45237 0.47975 0.50292 Eigenvalues --- 0.64690 0.75350 RFO step: Lambda=-1.56742139D-02 EMin= 2.29946661D-03 Quartic linear search produced a step of -0.24910. Iteration 1 RMS(Cart)= 0.14692152 RMS(Int)= 0.00870817 Iteration 2 RMS(Cart)= 0.01743712 RMS(Int)= 0.00018111 Iteration 3 RMS(Cart)= 0.00028667 RMS(Int)= 0.00013833 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91590 -0.00149 0.00404 -0.00940 -0.00537 2.91053 R2 2.92254 -0.00234 0.00153 -0.00845 -0.00692 2.91561 R3 2.87857 0.01537 0.02717 -0.00669 0.02048 2.89905 R4 2.07602 0.00039 -0.00058 0.00129 0.00071 2.07673 R5 2.06712 -0.00210 -0.00306 0.00020 -0.00286 2.06426 R6 2.06815 0.00007 -0.00081 0.00114 0.00033 2.06849 R7 2.06852 0.00139 0.00073 0.00143 0.00216 2.07067 R8 2.07436 -0.00764 -0.01032 0.00333 -0.00700 2.06736 R9 2.06784 0.00109 0.00022 0.00145 0.00167 2.06951 R10 2.07075 0.00069 -0.00003 0.00103 0.00099 2.07174 R11 2.64471 0.01849 0.02066 -0.00237 0.01825 2.66297 R12 2.52133 0.00681 0.00482 0.00945 0.01416 2.53548 R13 2.66377 0.00264 0.00560 -0.00300 0.00268 2.66645 R14 2.80533 0.00315 0.01097 -0.00853 0.00244 2.80777 R15 2.54087 -0.00720 -0.00958 0.00668 -0.00279 2.53808 R16 2.82959 -0.00144 0.00139 -0.00349 -0.00210 2.82749 R17 2.54369 -0.00896 -0.01524 0.01240 -0.00281 2.54089 R18 2.51663 0.00439 -0.00532 0.02036 0.01497 2.53160 R19 2.65118 -0.00679 -0.00103 -0.00854 -0.00957 2.64161 R20 2.78411 0.00169 0.00069 0.00456 0.00525 2.78936 R21 3.24061 0.00717 -0.00031 0.01916 0.01885 3.25946 R22 2.05311 0.00060 -0.00032 0.00169 0.00137 2.05449 R23 2.06278 -0.00038 0.00002 -0.00084 -0.00082 2.06197 R24 2.06472 0.00005 -0.00038 0.00057 0.00019 2.06491 R25 3.39478 0.00244 -0.00385 0.01198 0.00813 3.40291 R26 2.70970 0.03515 0.02703 0.04524 0.07227 2.78197 R27 2.71336 0.03751 0.02807 0.04880 0.07687 2.79023 R28 2.06304 0.00060 -0.00025 0.00146 0.00121 2.06426 R29 2.06483 -0.00073 0.00025 -0.00193 -0.00168 2.06315 R30 2.05341 0.00087 0.00083 0.00050 0.00133 2.05474 R31 2.64609 0.00083 -0.00121 0.00453 0.00332 2.64941 R32 2.64668 0.00062 -0.00008 0.00253 0.00246 2.64914 R33 2.63570 -0.00026 -0.00129 0.00327 0.00198 2.63768 R34 2.05167 0.00020 -0.00037 0.00119 0.00082 2.05249 R35 2.62341 0.00187 -0.00364 0.01069 0.00705 2.63046 R36 2.04949 0.00022 0.00014 0.00047 0.00062 2.05010 R37 2.62413 0.00157 -0.00328 0.00969 0.00640 2.63054 R38 2.53786 0.00527 0.00720 0.00539 0.01260 2.55046 R39 2.63498 0.00016 -0.00159 0.00442 0.00284 2.63782 R40 2.04947 0.00021 0.00017 0.00041 0.00058 2.05005 R41 2.05239 0.00029 -0.00061 0.00170 0.00109 2.05348 R42 2.53065 -0.00148 0.00262 -0.00782 -0.00520 2.52544 R43 2.05490 0.00101 -0.00221 0.00534 0.00312 2.05802 R44 2.85523 0.00233 0.00448 -0.00130 0.00318 2.85841 R45 2.05565 0.00034 -0.00041 0.00148 0.00107 2.05672 R46 2.91531 -0.00158 0.00387 -0.01044 -0.00657 2.90873 R47 2.70180 0.00143 0.00447 -0.00115 0.00333 2.70513 R48 2.08427 0.00074 -0.00248 0.00481 0.00233 2.08660 R49 2.90305 -0.00094 0.00167 -0.00494 -0.00328 2.89977 R50 2.06944 -0.00002 -0.00130 0.00191 0.00061 2.07005 R51 2.07126 0.00029 -0.00059 0.00122 0.00063 2.07189 R52 2.91315 -0.00190 0.00232 -0.00850 -0.00617 2.90698 R53 2.67830 0.00157 0.00338 0.00140 0.00478 2.68307 R54 2.08601 0.00054 -0.00252 0.00441 0.00190 2.08791 R55 2.85772 0.00087 0.00011 0.00257 0.00268 2.86041 R56 2.07318 0.00020 -0.00059 0.00099 0.00040 2.07358 R57 2.07245 0.00013 -0.00094 0.00146 0.00052 2.07297 R58 2.53797 0.00525 0.00364 0.01128 0.01492 2.55289 R59 2.30022 -0.00128 -0.00687 0.01319 0.00631 2.30654 R60 1.83890 0.00387 -0.00149 0.01268 0.01119 1.85009 R61 1.83336 0.00333 -0.00021 0.01001 0.00980 1.84316 R62 1.82473 0.00309 -0.00019 0.00976 0.00957 1.83430 A1 1.93009 -0.01206 -0.03259 0.02035 -0.01292 1.91717 A2 1.91021 0.00901 0.01406 0.03222 0.04602 1.95623 A3 1.87554 0.00039 0.00373 -0.02042 -0.01665 1.85889 A4 1.95233 0.00400 0.01191 -0.00362 0.00778 1.96012 A5 1.91725 0.00247 0.00599 -0.02197 -0.01588 1.90137 A6 1.87607 -0.00365 -0.00282 -0.00807 -0.01025 1.86582 A7 1.96207 -0.00174 -0.00135 -0.00324 -0.00458 1.95749 A8 1.92900 0.00129 -0.00085 0.00712 0.00627 1.93527 A9 1.90074 0.00151 -0.00068 0.00561 0.00492 1.90566 A10 1.87935 0.00037 0.00295 -0.00200 0.00095 1.88030 A11 1.89353 -0.00007 -0.00047 -0.00053 -0.00099 1.89254 A12 1.89788 -0.00141 0.00048 -0.00741 -0.00694 1.89094 A13 1.97685 0.00059 0.00287 -0.00340 -0.00053 1.97632 A14 1.91130 0.00042 -0.00324 0.00637 0.00314 1.91444 A15 1.91739 0.00026 -0.00180 0.00448 0.00268 1.92007 A16 1.88361 -0.00052 0.00005 -0.00122 -0.00117 1.88243 A17 1.88686 -0.00001 -0.00028 0.00325 0.00296 1.88982 A18 1.88539 -0.00083 0.00250 -0.01009 -0.00757 1.87782 A19 2.15174 0.01009 0.03526 -0.04567 -0.01035 2.14139 A20 2.00573 0.00108 -0.01316 0.03554 0.02244 2.02816 A21 2.12571 -0.01117 -0.02210 0.01009 -0.01214 2.11357 A22 2.01949 -0.00015 0.00123 0.00226 0.00319 2.02268 A23 2.16738 0.00864 0.02490 -0.03034 -0.00575 2.16163 A24 2.09450 -0.00859 -0.02613 0.02545 -0.00102 2.09348 A25 2.13656 0.00429 0.00700 -0.00343 0.00369 2.14026 A26 2.13235 -0.00148 0.00455 -0.00896 -0.00453 2.12782 A27 2.01407 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2.07458 0.00080 -0.00084 0.00381 0.00297 2.07755 A65 2.07389 0.00081 -0.00091 0.00395 0.00304 2.07693 A66 2.06745 0.00082 -0.00007 0.00291 0.00285 2.07030 A67 2.09305 -0.00077 0.00173 -0.00577 -0.00404 2.08901 A68 2.12267 -0.00005 -0.00166 0.00284 0.00117 2.12385 A69 2.11019 0.00002 -0.00146 0.00220 0.00074 2.11093 A70 2.08970 -0.00003 0.00133 -0.00219 -0.00089 2.08881 A71 2.08318 0.00001 0.00016 -0.00020 -0.00006 2.08311 A72 2.15013 0.00126 -0.00267 0.00646 0.00373 2.15387 A73 2.03923 0.00039 0.00301 -0.00201 0.00094 2.04017 A74 2.09170 -0.00173 -0.00033 -0.00565 -0.00604 2.08566 A75 2.18940 0.00189 -0.00484 0.01147 0.00662 2.19602 A76 2.09585 -0.00016 -0.00169 0.00414 0.00244 2.09829 A77 1.99759 -0.00173 0.00657 -0.01586 -0.00930 1.98828 A78 1.96474 0.00032 0.00196 -0.00391 -0.00195 1.96279 A79 1.83390 0.00083 0.00045 0.00371 0.00415 1.83805 A80 1.88711 -0.00030 0.00095 -0.00353 -0.00259 1.88453 A81 1.95859 -0.00097 -0.00271 0.00198 -0.00073 1.95786 A82 1.91063 -0.00013 -0.00149 0.00227 0.00078 1.91140 A83 1.90600 0.00031 0.00104 -0.00069 0.00037 1.90637 A84 2.03066 -0.00161 -0.00308 0.00143 -0.00164 2.02901 A85 1.88451 0.00115 -0.00030 0.00658 0.00629 1.89079 A86 1.90548 0.00071 -0.00198 0.00964 0.00766 1.91314 A87 1.87716 0.00013 0.00043 -0.00059 -0.00015 1.87701 A88 1.87223 0.00075 0.00016 0.00494 0.00512 1.87735 A89 1.88967 -0.00119 0.00540 -0.02472 -0.01931 1.87037 A90 1.96726 0.00018 -0.00218 0.00479 0.00261 1.96987 A91 1.84088 0.00130 0.00120 0.00572 0.00693 1.84781 A92 1.91403 -0.00042 0.00053 -0.00278 -0.00223 1.91180 A93 1.94698 -0.00115 -0.00203 0.00014 -0.00191 1.94506 A94 1.89773 -0.00015 0.00042 -0.00334 -0.00293 1.89479 A95 1.89538 0.00028 0.00223 -0.00472 -0.00250 1.89288 A96 1.96810 -0.00146 -0.00032 -0.00285 -0.00318 1.96492 A97 1.91856 0.00106 -0.00274 0.00881 0.00607 1.92462 A98 1.93938 0.00069 -0.00349 0.01251 0.00902 1.94839 A99 1.88166 -0.00014 0.00180 -0.00645 -0.00463 1.87702 A100 1.87881 0.00096 -0.00063 0.00838 0.00775 1.88656 A101 1.87388 -0.00115 0.00585 -0.02204 -0.01617 1.85771 A102 1.94098 0.00475 0.00474 0.00729 0.01201 1.95300 A103 2.19492 -0.00168 -0.00080 -0.00514 -0.00595 2.18897 A104 2.14723 -0.00307 -0.00393 -0.00227 -0.00621 2.14102 A105 1.85061 0.00313 0.00944 -0.00356 0.00589 1.85650 A106 1.85125 0.00035 -0.00416 0.00853 0.00437 1.85562 A107 1.89114 0.00091 -0.00230 0.00741 0.00511 1.89625 D1 3.12247 -0.00266 -0.00749 -0.02459 -0.03222 3.09025 D2 -1.06029 -0.00248 -0.00524 -0.02437 -0.02975 -1.09004 D3 1.02353 -0.00249 -0.00559 -0.02566 -0.03138 0.99215 D4 -1.00225 0.00044 -0.00570 0.00668 0.00119 -1.00106 D5 1.09817 0.00063 -0.00345 0.00690 0.00366 1.10183 D6 -3.10119 0.00062 -0.00380 0.00561 0.00203 -3.09916 D7 1.02994 0.00108 0.00100 0.00286 0.00378 1.03371 D8 3.13036 0.00126 0.00326 0.00308 0.00625 3.13661 D9 -1.06900 0.00125 0.00290 0.00179 0.00462 -1.06439 D10 -3.11520 0.00402 0.00506 0.03088 0.03587 -3.07933 D11 -1.01188 0.00405 0.00472 0.03158 0.03625 -0.97564 D12 1.05616 0.00345 0.00477 0.02580 0.03050 1.08666 D13 1.03400 -0.00175 0.00270 -0.02243 -0.01979 1.01421 D14 3.13732 -0.00173 0.00236 -0.02173 -0.01942 3.11790 D15 -1.07782 -0.00233 0.00242 -0.02751 -0.02517 -1.10299 D16 -1.04789 -0.00137 -0.00612 0.00454 -0.00145 -1.04935 D17 1.05543 -0.00134 -0.00645 0.00524 -0.00108 1.05434 D18 3.12346 -0.00194 -0.00640 -0.00055 -0.00683 3.11664 D19 -2.96963 -0.00120 0.01953 -0.23114 -0.21168 3.10188 D20 0.16717 -0.00147 0.02207 -0.24039 -0.21856 -0.05139 D21 -0.82432 -0.00748 -0.00415 -0.18491 -0.18884 -1.01316 D22 2.31248 -0.00775 -0.00161 -0.19416 -0.19572 2.11676 D23 1.28170 -0.00440 0.00898 -0.21950 -0.21042 1.07128 D24 -1.86468 -0.00467 0.01153 -0.22876 -0.21730 -2.08198 D25 3.08301 -0.00188 0.00113 -0.04036 -0.03920 3.04382 D26 -0.12348 -0.00391 0.00005 -0.08621 -0.08610 -0.20958 D27 -0.05347 -0.00163 -0.00154 -0.03054 -0.03208 -0.08555 D28 3.02322 -0.00367 -0.00262 -0.07639 -0.07898 2.94424 D29 -3.10077 0.00144 -0.00036 0.02850 0.02797 -3.07280 D30 0.03611 0.00124 0.00195 0.01923 0.02121 0.05732 D31 0.03507 0.00129 0.00100 0.02204 0.02305 0.05813 D32 -3.12905 0.00042 -0.00116 0.00629 0.00516 -3.12389 D33 -3.04452 0.00256 0.00004 0.06802 0.06820 -2.97632 D34 0.07454 0.00169 -0.00213 0.05227 0.05030 0.12484 D35 -1.09007 -0.00080 -0.00477 -0.00892 -0.01381 -1.10388 D36 2.12180 0.00045 -0.00492 0.01126 0.00625 2.12805 D37 1.98399 -0.00259 -0.00492 -0.05755 -0.06238 1.92161 D38 -1.08733 -0.00133 -0.00507 -0.03737 -0.04231 -1.12964 D39 -0.00026 -0.00002 0.00042 -0.00322 -0.00270 -0.00297 D40 -3.12074 0.00079 0.00221 0.01178 0.01418 -3.10657 D41 -1.99945 -0.00018 0.00565 -0.01568 -0.01003 -2.00948 D42 1.15765 0.00016 0.00599 -0.00015 0.00585 1.16350 D43 1.12109 -0.00091 0.00391 -0.03057 -0.02667 1.09442 D44 -2.00500 -0.00057 0.00425 -0.01504 -0.01079 -2.01579 D45 -0.02066 -0.00070 -0.00055 -0.00976 -0.01032 -0.03098 D46 -3.13664 -0.00122 -0.00267 -0.01301 -0.01567 3.13087 D47 0.00300 -0.00015 -0.00105 0.00200 0.00082 0.00382 D48 3.11932 0.00021 0.00102 0.00482 0.00578 3.12510 D49 3.11394 0.00028 0.00417 -0.01706 -0.01238 3.10156 D50 0.02049 0.00123 -0.00452 0.07148 0.06652 0.08701 D51 -0.00426 -0.00020 0.00215 -0.01975 -0.01716 -0.02142 D52 -3.09771 0.00074 -0.00653 0.06879 0.06175 -3.03597 D53 0.02005 0.00046 -0.00380 0.03865 0.03518 0.05523 D54 2.11567 0.00059 -0.00408 0.04031 0.03656 2.15223 D55 -2.06335 0.00061 -0.00480 0.04216 0.03766 -2.02569 D56 3.11789 -0.00074 0.00401 -0.04226 -0.03857 3.07932 D57 -1.06968 -0.00061 0.00373 -0.04060 -0.03719 -1.10687 D58 1.03448 -0.00059 0.00300 -0.03876 -0.03608 0.99840 D59 -0.92232 -0.00081 0.01629 -0.11826 -0.10214 -1.02446 D60 1.13812 -0.00301 0.02092 -0.14473 -0.12370 1.01442 D61 -2.89279 -0.00056 0.00186 -0.09266 -0.09071 -2.98350 D62 2.26409 0.00026 0.00826 -0.03562 -0.02755 2.23654 D63 -1.95866 -0.00193 0.01289 -0.06209 -0.04912 -2.00777 D64 0.29362 0.00051 -0.00617 -0.01002 -0.01612 0.27750 D65 -3.07861 -0.00107 -0.00673 0.01132 0.00467 -3.07394 D66 -1.01023 -0.00163 -0.00276 -0.00264 -0.00534 -1.01558 D67 1.11891 -0.00102 -0.00792 0.01489 0.00703 1.12594 D68 1.12489 0.00198 -0.01181 0.04420 0.03239 1.15728 D69 -3.08992 0.00141 -0.00785 0.03024 0.02238 -3.06754 D70 -0.96078 0.00202 -0.01300 0.04777 0.03475 -0.92603 D71 -1.15330 -0.00016 0.01216 -0.02105 -0.00894 -1.16223 D72 0.91508 -0.00072 0.01612 -0.03501 -0.01895 0.89613 D73 3.04422 -0.00011 0.01097 -0.01749 -0.00657 3.03765 D74 -3.13002 0.00009 -0.00132 0.00987 0.00857 -3.12145 D75 0.01621 0.00018 -0.00145 0.01374 0.01230 0.02852 D76 -0.00358 -0.00025 -0.00166 -0.00529 -0.00695 -0.01053 D77 -3.14053 -0.00016 -0.00179 -0.00143 -0.00322 3.13944 D78 3.12403 -0.00017 0.00207 -0.01515 -0.01306 3.11097 D79 -0.00098 0.00004 -0.00010 -0.00179 -0.00187 -0.00285 D80 -0.00218 0.00016 0.00243 0.00020 0.00263 0.00044 D81 -3.12719 0.00037 0.00026 0.01356 0.01382 -3.11338 D82 0.00509 0.00018 0.00019 0.00568 0.00588 0.01097 D83 -3.13771 0.00012 0.00008 0.00404 0.00412 -3.13359 D84 -3.14115 0.00008 0.00032 0.00181 0.00214 -3.13901 D85 -0.00076 0.00002 0.00021 0.00016 0.00038 -0.00039 D86 -0.00090 -0.00001 0.00056 -0.00101 -0.00045 -0.00135 D87 3.14084 -0.00007 -0.00016 -0.00163 -0.00180 3.13905 D88 -3.14131 0.00005 0.00067 0.00060 0.00127 -3.14004 D89 0.00044 -0.00002 -0.00005 -0.00002 -0.00007 0.00036 D90 -0.00467 -0.00008 0.00018 -0.00392 -0.00375 -0.00842 D91 3.13312 -0.00019 0.00040 -0.00801 -0.00760 3.12553 D92 3.13677 -0.00002 0.00090 -0.00329 -0.00240 3.13437 D93 -0.00862 -0.00013 0.00113 -0.00738 -0.00625 -0.01487 D94 0.00620 0.00000 -0.00169 0.00431 0.00262 0.00882 D95 3.13127 -0.00021 0.00047 -0.00902 -0.00854 3.12273 D96 -3.13153 0.00012 -0.00193 0.00849 0.00656 -3.12497 D97 -0.00646 -0.00009 0.00024 -0.00484 -0.00460 -0.01106 D98 -3.07254 0.00045 -0.00043 0.01059 0.01014 -3.06240 D99 0.03896 0.00028 0.00146 -0.00051 0.00092 0.03989 D100 -0.00325 -0.00076 -0.00015 -0.01001 -0.01014 -0.01339 D101 3.10826 -0.00093 0.00174 -0.02111 -0.01936 3.08890 D102 -0.97312 -0.00023 0.00120 -0.01147 -0.01027 -0.98339 D103 -3.10969 0.00024 0.00309 -0.01408 -0.01099 -3.12068 D104 1.13970 -0.00039 0.00122 -0.01351 -0.01228 1.12742 D105 2.19707 -0.00009 -0.00052 -0.00120 -0.00172 2.19535 D106 0.06050 0.00038 0.00138 -0.00381 -0.00243 0.05806 D107 -1.97329 -0.00025 -0.00049 -0.00323 -0.00373 -1.97702 D108 -3.13576 -0.00035 0.00116 -0.01423 -0.01306 3.13436 D109 -1.02454 -0.00037 -0.00056 -0.00895 -0.00951 -1.03405 D110 1.02625 -0.00076 0.00463 -0.02944 -0.02481 1.00143 D111 -1.07110 0.00026 0.00120 -0.01079 -0.00959 -1.08068 D112 1.04013 0.00023 -0.00052 -0.00551 -0.00603 1.03410 D113 3.09091 -0.00015 0.00466 -0.02600 -0.02133 3.06958 D114 1.04809 -0.00009 -0.00029 -0.00877 -0.00906 1.03903 D115 -3.12387 -0.00011 -0.00200 -0.00349 -0.00550 -3.12937 D116 -1.07308 -0.00050 0.00318 -0.02398 -0.02081 -1.09389 D117 2.99099 0.00060 -0.00395 0.03954 0.03559 3.02658 D118 0.85045 0.00024 -0.00507 0.04075 0.03568 0.88612 D119 -1.27139 0.00083 -0.00213 0.03705 0.03492 -1.23648 D120 -1.06634 -0.00032 0.00255 -0.02561 -0.02305 -1.08939 D121 3.08846 0.00013 0.00553 -0.03241 -0.02689 3.06157 D122 1.05051 -0.00068 0.00200 -0.02862 -0.02662 1.02390 D123 3.10172 -0.00084 0.00465 -0.03467 -0.03002 3.07170 D124 0.97333 -0.00039 0.00763 -0.04148 -0.03386 0.93947 D125 -1.06462 -0.00121 0.00409 -0.03768 -0.03359 -1.09820 D126 1.07233 0.00010 -0.00196 -0.00813 -0.01008 1.06225 D127 -1.05606 0.00055 0.00102 -0.01493 -0.01392 -1.06998 D128 -3.09400 -0.00026 -0.00251 -0.01114 -0.01364 -3.10765 D129 -3.09867 0.00051 -0.00496 0.04838 0.04344 -3.05523 D130 -0.99855 0.00010 -0.00479 0.04444 0.03965 -0.95891 D131 1.07328 -0.00021 -0.00145 0.03054 0.02909 1.10237 D132 -1.03137 0.00149 -0.00627 0.05903 0.05276 -0.97861 D133 1.06874 0.00109 -0.00610 0.05509 0.04897 1.11771 D134 3.14057 0.00077 -0.00276 0.04119 0.03841 -3.10420 D135 1.05842 0.00103 -0.00449 0.05110 0.04661 1.10503 D136 -3.12465 0.00063 -0.00433 0.04715 0.04282 -3.08183 D137 -1.05282 0.00031 -0.00099 0.03325 0.03227 -1.02055 D138 3.07074 0.00231 -0.02110 0.18418 0.16309 -3.04935 D139 0.92931 0.00192 -0.01803 0.17454 0.15651 1.08582 D140 -1.16187 0.00263 -0.01874 0.18165 0.16290 -0.99896 D141 -3.12914 0.00071 -0.00313 0.04687 0.04374 -3.08540 D142 0.02312 0.00073 -0.00525 0.05913 0.05388 0.07700 D143 1.03289 0.00040 -0.00071 0.04205 0.04132 1.07421 D144 -2.09804 0.00041 -0.00283 0.05430 0.05146 -2.04658 D145 -0.98371 0.00131 -0.00816 0.06675 0.05860 -0.92511 D146 2.16854 0.00133 -0.01028 0.07901 0.06874 2.23728 D147 -3.13369 0.00012 -0.00157 0.01271 0.01113 -3.12256 D148 -0.00242 0.00011 0.00049 0.00082 0.00131 -0.00110 Item Value Threshold Converged? Maximum Force 0.037515 0.000450 NO RMS Force 0.004026 0.000300 NO Maximum Displacement 0.882326 0.001800 NO RMS Displacement 0.154109 0.001200 NO Predicted change in Energy=-1.312085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.527478 -3.321180 -0.321421 2 6 0 -1.481918 -4.523572 -0.197023 3 1 0 -2.027235 -4.520476 0.749481 4 1 0 -2.218857 -4.522131 -1.006380 5 1 0 -0.902382 -5.451391 -0.259994 6 6 0 0.267007 -3.417363 -1.640516 7 1 0 1.008506 -2.621432 -1.756751 8 1 0 0.794024 -4.376332 -1.684741 9 1 0 -0.418408 -3.376249 -2.495166 10 6 0 -1.264445 -1.982941 -0.181803 11 6 0 -0.599461 -0.740922 -0.213050 12 6 0 -1.427116 0.401728 -0.195073 13 7 0 -2.763590 0.326205 -0.085353 14 6 0 -3.290944 -0.907342 0.004934 15 7 0 -2.596826 -2.052289 -0.039797 16 7 0 -4.679848 -1.000298 0.132904 17 6 0 -5.365289 -2.306343 0.189350 18 1 0 -4.589389 -3.067676 0.171258 19 1 0 -5.959053 -2.389135 1.101044 20 1 0 -6.024050 -2.431478 -0.673419 21 16 0 -5.725051 0.369442 0.052858 22 6 0 -5.178516 1.466532 1.372086 23 1 0 -5.895666 2.290171 1.348436 24 1 0 -5.237147 0.937544 2.325344 25 1 0 -4.168654 1.808884 1.159379 26 8 0 -5.545158 1.057590 -1.236068 27 8 0 -7.034625 -0.178722 0.458644 28 6 0 -0.864176 1.787077 -0.246616 29 6 0 -1.027140 2.649427 0.846737 30 6 0 -0.531805 3.953940 0.812777 31 6 0 0.118979 4.389708 -0.337956 32 6 0 0.288567 3.564399 -1.446029 33 6 0 -0.203075 2.259213 -1.389091 34 1 0 -0.092911 1.610308 -2.253736 35 1 0 0.788481 3.946994 -2.329536 36 9 0 0.598817 5.650419 -0.381538 37 1 0 -0.644826 4.628724 1.654697 38 1 0 -1.539734 2.293793 1.735807 39 6 0 0.875956 -0.589565 -0.124372 40 6 0 1.589949 -0.953045 0.945243 41 6 0 3.075110 -0.736639 1.133521 42 6 0 3.908406 -1.357108 -0.002208 43 6 0 5.429395 -1.179826 0.096964 44 6 0 5.863639 0.295144 0.049150 45 6 0 7.368393 0.457613 0.026923 46 8 0 7.735300 1.757455 0.055405 47 1 0 8.713638 1.768827 0.020528 48 8 0 8.177536 -0.454268 -0.032613 49 1 0 5.465265 0.779773 -0.851119 50 1 0 5.472638 0.859794 0.904501 51 8 0 5.977704 -1.917695 -0.985071 52 1 0 6.946579 -1.880391 -0.879169 53 1 0 5.792212 -1.622863 1.041860 54 1 0 3.702599 -2.432594 -0.032660 55 1 0 3.588597 -0.939119 -0.964029 56 8 0 3.382801 -1.313747 2.406882 57 1 0 4.345239 -1.295138 2.531656 58 1 0 3.258541 0.351463 1.173569 59 1 0 1.100370 -1.419563 1.798017 60 1 0 1.369317 -0.079143 -0.950275 61 1 0 0.172913 -3.389848 0.522647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1743037 0.0555384 0.0447119 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3614.6974810004 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.43D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002055 -0.000450 0.000407 Ang= 0.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.74411789 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006730614 -0.002321681 0.002400355 2 6 -0.002560923 0.000576122 -0.001397484 3 1 0.000538619 0.000018162 -0.000550014 4 1 0.000275464 -0.000329633 0.000484895 5 1 0.000125449 -0.000130007 0.000268132 6 6 0.001308103 0.001403573 0.000201989 7 1 0.001204436 -0.000152909 0.000207935 8 1 -0.000078579 -0.000336070 -0.000229620 9 1 -0.000454844 0.000402313 -0.000227412 10 6 0.001892260 -0.000880229 0.005053932 11 6 0.001983880 0.000189607 -0.004106355 12 6 0.003729227 0.000588741 0.002210479 13 7 -0.000835323 -0.004155576 0.001914596 14 6 -0.005545346 0.003597454 -0.003521170 15 7 -0.003125344 0.003929922 0.000595144 16 7 0.002811083 -0.006368081 0.000639603 17 6 -0.001449578 -0.000337088 -0.001095852 18 1 -0.000017024 -0.000363164 0.000149286 19 1 0.000111624 0.000053126 -0.000336330 20 1 -0.000066597 -0.000144358 0.000128560 21 16 -0.001969457 0.007862133 0.003070316 22 6 0.001226326 0.000267042 0.000005870 23 1 0.000761793 -0.000292954 -0.001313097 24 1 -0.000085820 0.000484180 0.000900267 25 1 -0.000739651 0.000772348 0.000456250 26 8 0.010247646 -0.007896238 0.003775281 27 8 -0.010453253 0.001761902 -0.008284360 28 6 0.000395461 0.000331895 0.000242092 29 6 -0.000422591 0.001190599 -0.001190122 30 6 -0.001405627 0.000003357 0.001225282 31 6 -0.000070703 -0.000288765 0.000965557 32 6 0.001649092 -0.000930888 0.000043278 33 6 0.000006418 0.000222244 -0.000861059 34 1 0.000053575 -0.000048221 -0.000109513 35 1 -0.000040184 0.000029162 -0.000013095 36 9 0.000162204 -0.000363185 0.000915848 37 1 0.000011889 -0.000001124 -0.000076775 38 1 -0.000116559 0.000040609 -0.000024294 39 6 -0.001137534 0.002092986 -0.000890232 40 6 -0.000090156 -0.000134712 0.000420543 41 6 -0.000418226 -0.000654648 -0.000870294 42 6 0.000242779 -0.001330176 -0.000281740 43 6 -0.001140693 -0.001932245 0.002198359 44 6 -0.000497879 -0.001377452 0.000074797 45 6 -0.002997310 -0.001323029 0.002303797 46 8 -0.001637098 -0.004276179 0.000706084 47 1 0.001330855 0.001368311 0.000806745 48 8 0.003354962 0.004336400 -0.003366699 49 1 -0.000142838 0.000358565 0.000421012 50 1 -0.000203156 0.000454470 -0.000541809 51 8 -0.000856064 0.001270292 -0.000647636 52 1 0.001706388 0.000872381 -0.000208548 53 1 0.001514898 0.000743023 -0.001526939 54 1 -0.000586720 0.000200590 0.000037635 55 1 0.000346237 0.000488451 0.000365813 56 8 -0.001487300 -0.001289601 0.000457945 57 1 0.001210076 0.001718962 0.000354173 58 1 -0.000603590 -0.000258212 -0.000198850 59 1 0.000287260 -0.000178099 -0.000081889 60 1 -0.000591107 -0.000561671 -0.000460864 61 1 -0.003391544 0.001027277 -0.001589800 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453253 RMS 0.002216576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013200259 RMS 0.001501881 Search for a local minimum. Step number 6 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.72D-03 DEPred=-1.31D-02 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-01 DXNew= 2.4000D+00 2.1293D+00 Trust test= 6.64D-01 RLast= 7.10D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00235 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00239 0.00267 0.00288 0.00307 0.00367 Eigenvalues --- 0.00369 0.00370 0.00448 0.00503 0.00884 Eigenvalues --- 0.00995 0.01151 0.01285 0.01304 0.01368 Eigenvalues --- 0.01517 0.01547 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01803 0.01936 0.03140 0.03290 0.03723 Eigenvalues --- 0.03894 0.04120 0.04670 0.04718 0.04724 Eigenvalues --- 0.04939 0.05002 0.05140 0.05227 0.05359 Eigenvalues --- 0.05593 0.05621 0.05656 0.05937 0.06514 Eigenvalues --- 0.07065 0.07203 0.07471 0.07968 0.08007 Eigenvalues --- 0.08835 0.08914 0.09357 0.12336 0.12574 Eigenvalues --- 0.12799 0.15790 0.15943 0.15968 0.15994 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16020 0.16250 0.16661 0.17568 0.17706 Eigenvalues --- 0.18218 0.19387 0.19580 0.19690 0.21786 Eigenvalues --- 0.21945 0.22000 0.22008 0.22065 0.22879 Eigenvalues --- 0.23011 0.23977 0.24705 0.24812 0.24823 Eigenvalues --- 0.24896 0.24956 0.24969 0.24988 0.24991 Eigenvalues --- 0.25000 0.25000 0.25079 0.25971 0.26844 Eigenvalues --- 0.27245 0.28238 0.28417 0.28514 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28520 0.28572 Eigenvalues --- 0.28677 0.30361 0.30485 0.31015 0.32327 Eigenvalues --- 0.32374 0.32945 0.33655 0.34251 0.34709 Eigenvalues --- 0.34760 0.34802 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34853 0.36484 0.38309 Eigenvalues --- 0.38602 0.38987 0.39412 0.39868 0.39875 Eigenvalues --- 0.40433 0.41680 0.41740 0.41780 0.41788 Eigenvalues --- 0.41790 0.41790 0.44176 0.47156 0.52996 Eigenvalues --- 0.64693 0.75590 RFO step: Lambda=-5.47932144D-03 EMin= 2.26270900D-03 Quartic linear search produced a step of -0.03333. Iteration 1 RMS(Cart)= 0.13787062 RMS(Int)= 0.00399696 Iteration 2 RMS(Cart)= 0.00770105 RMS(Int)= 0.00022089 Iteration 3 RMS(Cart)= 0.00002432 RMS(Int)= 0.00022051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91053 -0.00169 0.00018 -0.00594 -0.00576 2.90477 R2 2.91561 -0.00170 0.00023 -0.00633 -0.00610 2.90952 R3 2.89905 -0.00219 -0.00068 -0.00401 -0.00470 2.89435 R4 2.07673 -0.00055 -0.00002 -0.00126 -0.00129 2.07545 R5 2.06426 0.00052 0.00010 0.00089 0.00098 2.06524 R6 2.06849 -0.00002 -0.00001 0.00001 0.00000 2.06848 R7 2.07067 0.00014 -0.00007 0.00064 0.00057 2.07125 R8 2.06736 -0.00070 0.00023 -0.00157 -0.00134 2.06602 R9 2.06951 0.00019 -0.00006 0.00062 0.00057 2.07008 R10 2.07174 0.00029 -0.00003 0.00084 0.00080 2.07254 R11 2.66297 0.00373 -0.00061 0.00956 0.00891 2.67187 R12 2.53548 -0.00379 -0.00047 -0.00495 -0.00544 2.53005 R13 2.66645 -0.00102 -0.00009 -0.00108 -0.00119 2.66526 R14 2.80777 0.00167 -0.00008 0.00495 0.00487 2.81264 R15 2.53808 -0.00465 0.00009 -0.00890 -0.00879 2.52929 R16 2.82749 -0.00100 0.00007 -0.00240 -0.00233 2.82516 R17 2.54089 -0.00520 0.00009 -0.00970 -0.00956 2.53132 R18 2.53160 -0.00291 -0.00050 -0.00289 -0.00336 2.52824 R19 2.64161 -0.00268 0.00032 -0.00686 -0.00654 2.63507 R20 2.78936 -0.00114 -0.00017 -0.00199 -0.00217 2.78719 R21 3.25946 0.00239 -0.00063 0.01065 0.01002 3.26948 R22 2.05449 0.00033 -0.00005 0.00087 0.00082 2.05531 R23 2.06197 0.00006 0.00003 0.00004 0.00007 2.06203 R24 2.06491 -0.00001 -0.00001 0.00005 0.00004 2.06495 R25 3.40291 0.00017 -0.00027 0.00230 0.00203 3.40494 R26 2.78197 -0.01320 -0.00241 -0.02959 -0.03200 2.74997 R27 2.79023 -0.01303 -0.00256 -0.02862 -0.03118 2.75905 R28 2.06426 0.00048 -0.00004 0.00139 0.00135 2.06561 R29 2.06315 -0.00029 0.00006 -0.00103 -0.00098 2.06217 R30 2.05474 0.00005 -0.00004 0.00015 0.00010 2.05485 R31 2.64941 -0.00072 -0.00011 -0.00065 -0.00076 2.64865 R32 2.64914 -0.00067 -0.00008 -0.00068 -0.00076 2.64838 R33 2.63768 -0.00183 -0.00007 -0.00312 -0.00319 2.63449 R34 2.05249 -0.00013 -0.00003 -0.00009 -0.00012 2.05236 R35 2.63046 -0.00168 -0.00023 -0.00189 -0.00213 2.62833 R36 2.05010 0.00006 -0.00002 0.00026 0.00024 2.05034 R37 2.63054 -0.00188 -0.00021 -0.00240 -0.00261 2.62792 R38 2.55046 -0.00100 -0.00042 -0.00091 -0.00133 2.54913 R39 2.63782 -0.00160 -0.00009 -0.00253 -0.00262 2.63520 R40 2.05005 0.00005 -0.00002 0.00024 0.00022 2.05027 R41 2.05348 -0.00011 -0.00004 0.00000 -0.00004 2.05344 R42 2.52544 0.00060 0.00017 -0.00014 0.00003 2.52547 R43 2.05802 0.00038 -0.00010 0.00148 0.00138 2.05940 R44 2.85841 0.00073 -0.00011 0.00236 0.00225 2.86067 R45 2.05672 0.00029 -0.00004 0.00093 0.00090 2.05762 R46 2.90873 -0.00031 0.00022 -0.00268 -0.00246 2.90628 R47 2.70513 -0.00056 -0.00011 -0.00114 -0.00125 2.70388 R48 2.08660 0.00002 -0.00008 0.00071 0.00063 2.08723 R49 2.89977 -0.00064 0.00011 -0.00276 -0.00265 2.89712 R50 2.07005 -0.00003 -0.00002 0.00010 0.00008 2.07013 R51 2.07189 0.00034 -0.00002 0.00102 0.00100 2.07290 R52 2.90698 -0.00051 0.00021 -0.00298 -0.00277 2.90421 R53 2.68307 -0.00128 -0.00016 -0.00253 -0.00269 2.68038 R54 2.08791 0.00004 -0.00006 0.00072 0.00066 2.08857 R55 2.86041 -0.00036 -0.00009 -0.00045 -0.00054 2.85986 R56 2.07358 0.00042 -0.00001 0.00115 0.00114 2.07472 R57 2.07297 0.00008 -0.00002 0.00042 0.00040 2.07337 R58 2.55289 -0.00256 -0.00050 -0.00406 -0.00456 2.54834 R59 2.30654 -0.00616 -0.00021 -0.00571 -0.00592 2.30062 R60 1.85009 -0.00203 -0.00037 -0.00241 -0.00278 1.84731 R61 1.84316 -0.00134 -0.00033 -0.00121 -0.00154 1.84163 R62 1.83430 -0.00191 -0.00032 -0.00250 -0.00282 1.83148 A1 1.91717 0.00077 0.00043 0.00139 0.00198 1.91915 A2 1.95623 0.00196 -0.00153 0.01793 0.01633 1.97256 A3 1.85889 0.00028 0.00055 0.01379 0.01426 1.87315 A4 1.96012 -0.00291 -0.00026 -0.02111 -0.02141 1.93871 A5 1.90137 -0.00055 0.00053 -0.01503 -0.01455 1.88681 A6 1.86582 0.00054 0.00034 0.00397 0.00386 1.86969 A7 1.95749 -0.00111 0.00015 -0.00787 -0.00771 1.94978 A8 1.93527 0.00106 -0.00021 0.00717 0.00696 1.94223 A9 1.90566 0.00043 -0.00016 0.00333 0.00315 1.90881 A10 1.88030 -0.00007 -0.00003 -0.00115 -0.00117 1.87913 A11 1.89254 0.00016 0.00003 -0.00039 -0.00035 1.89219 A12 1.89094 -0.00048 0.00023 -0.00113 -0.00093 1.89001 A13 1.97632 -0.00173 0.00002 -0.01204 -0.01202 1.96430 A14 1.91444 0.00014 -0.00010 0.00233 0.00220 1.91664 A15 1.92007 0.00100 -0.00009 0.00686 0.00676 1.92684 A16 1.88243 0.00051 0.00004 0.00036 0.00038 1.88282 A17 1.88982 0.00016 -0.00010 -0.00012 -0.00021 1.88961 A18 1.87782 -0.00002 0.00025 0.00317 0.00339 1.88121 A19 2.14139 -0.00056 0.00034 -0.00847 -0.00832 2.13307 A20 2.02816 0.00086 -0.00075 0.00856 0.00761 2.03577 A21 2.11357 -0.00031 0.00040 -0.00045 -0.00020 2.11337 A22 2.02268 -0.00143 -0.00011 -0.00158 -0.00188 2.02081 A23 2.16163 -0.00007 0.00019 -0.00246 -0.00250 2.15913 A24 2.09348 0.00159 0.00003 0.00771 0.00752 2.10100 A25 2.14026 0.00007 -0.00012 0.00045 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0.00015 -0.00003 0.00126 0.00124 0.00506 D48 3.12510 0.00114 -0.00019 0.06723 0.06711 -3.09097 D49 3.10156 0.00114 0.00041 0.09506 0.09571 -3.08592 D50 0.08701 0.00177 -0.00222 0.19742 0.19474 0.28175 D51 -0.02142 0.00019 0.00057 0.03448 0.03551 0.01410 D52 -3.03597 0.00082 -0.00206 0.13685 0.13455 -2.90141 D53 0.05523 0.00067 -0.00117 0.05839 0.05739 0.11262 D54 2.15223 0.00049 -0.00122 0.05680 0.05574 2.20797 D55 -2.02569 0.00047 -0.00126 0.05624 0.05514 -1.97054 D56 3.07932 -0.00024 0.00129 -0.03765 -0.03652 3.04280 D57 -1.10687 -0.00042 0.00124 -0.03925 -0.03817 -1.14504 D58 0.99840 -0.00044 0.00120 -0.03980 -0.03876 0.95964 D59 -1.02446 -0.00104 0.00340 -0.11494 -0.11153 -1.13599 D60 1.01442 0.00017 0.00412 -0.10689 -0.10276 0.91165 D61 -2.98350 -0.00201 0.00302 -0.12154 -0.11853 -3.10203 D62 2.23654 -0.00020 0.00092 -0.01782 -0.01689 2.21965 D63 -2.00777 0.00101 0.00164 -0.00977 -0.00812 -2.01589 D64 0.27750 -0.00116 0.00054 -0.02442 -0.02389 0.25361 D65 -3.07394 0.00004 -0.00016 0.00550 0.00535 -3.06860 D66 -1.01558 0.00021 0.00018 0.00646 0.00662 -1.00896 D67 1.12594 -0.00007 -0.00023 0.00430 0.00408 1.13002 D68 1.15728 -0.00112 -0.00108 -0.00291 -0.00399 1.15329 D69 -3.06754 -0.00094 -0.00075 -0.00195 -0.00272 -3.07026 D70 -0.92603 -0.00122 -0.00116 -0.00411 -0.00526 -0.93128 D71 -1.16223 0.00117 0.00030 0.01560 0.01590 -1.14633 D72 0.89613 0.00134 0.00063 0.01656 0.01718 0.91331 D73 3.03765 0.00107 0.00022 0.01440 0.01464 3.05229 D74 -3.12145 -0.00009 -0.00029 -0.00383 -0.00412 -3.12557 D75 0.02852 -0.00004 -0.00041 -0.00197 -0.00239 0.02613 D76 -0.01053 -0.00005 0.00023 -0.00067 -0.00043 -0.01097 D77 3.13944 0.00000 0.00011 0.00119 0.00130 3.14074 D78 3.11097 0.00015 0.00044 0.00486 0.00529 3.11626 D79 -0.00285 0.00003 0.00006 0.00131 0.00137 -0.00148 D80 0.00044 0.00008 -0.00009 0.00156 0.00148 0.00192 D81 -3.11338 -0.00003 -0.00046 -0.00198 -0.00244 -3.11582 D82 0.01097 0.00002 -0.00020 0.00028 0.00008 0.01105 D83 -3.13359 0.00003 -0.00014 0.00082 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0.01167 3.10058 D102 -0.98339 -0.00001 0.00034 0.00134 0.00168 -0.98172 D103 -3.12068 0.00024 0.00037 0.00394 0.00430 -3.11638 D104 1.12742 -0.00004 0.00041 -0.00064 -0.00024 1.12718 D105 2.19535 -0.00020 0.00006 -0.00742 -0.00736 2.18799 D106 0.05806 0.00005 0.00008 -0.00482 -0.00474 0.05333 D107 -1.97702 -0.00023 0.00012 -0.00940 -0.00927 -1.98630 D108 3.13436 -0.00002 0.00044 -0.02031 -0.01987 3.11448 D109 -1.03405 -0.00004 0.00032 -0.01820 -0.01789 -1.05194 D110 1.00143 -0.00010 0.00083 -0.02034 -0.01951 0.98192 D111 -1.08068 -0.00017 0.00032 -0.02053 -0.02020 -1.10088 D112 1.03410 -0.00019 0.00020 -0.01842 -0.01822 1.01588 D113 3.06958 -0.00025 0.00071 -0.02055 -0.01985 3.04974 D114 1.03903 -0.00018 0.00030 -0.02111 -0.02080 1.01823 D115 -3.12937 -0.00019 0.00018 -0.01900 -0.01882 3.13499 D116 -1.09389 -0.00026 0.00069 -0.02114 -0.02044 -1.11434 D117 3.02658 0.00051 -0.00119 0.05214 0.05095 3.07753 D118 0.88612 0.00035 -0.00119 0.05264 0.05145 0.93757 D119 -1.23648 0.00065 -0.00116 0.05634 0.05518 -1.18130 D120 -1.08939 -0.00027 0.00077 -0.01886 -0.01810 -1.10748 D121 3.06157 0.00091 0.00090 -0.00973 -0.00883 3.05273 D122 1.02390 -0.00067 0.00089 -0.03187 -0.03097 0.99292 D123 3.07170 -0.00050 0.00100 -0.02305 -0.02205 3.04964 D124 0.93947 0.00068 0.00113 -0.01392 -0.01279 0.92668 D125 -1.09820 -0.00090 0.00112 -0.03606 -0.03493 -1.13313 D126 1.06225 -0.00051 0.00034 -0.02108 -0.02076 1.04150 D127 -1.06998 0.00067 0.00046 -0.01195 -0.01149 -1.08147 D128 -3.10765 -0.00090 0.00045 -0.03409 -0.03363 -3.14128 D129 -3.05523 -0.00035 -0.00145 -0.00367 -0.00512 -3.06035 D130 -0.95891 -0.00019 -0.00132 -0.00307 -0.00440 -0.96330 D131 1.10237 -0.00010 -0.00097 -0.00337 -0.00434 1.09803 D132 -0.97861 -0.00029 -0.00176 -0.00389 -0.00566 -0.98427 D133 1.11771 -0.00012 -0.00163 -0.00329 -0.00493 1.11278 D134 -3.10420 -0.00004 -0.00128 -0.00359 -0.00488 -3.10908 D135 1.10503 -0.00005 -0.00155 0.00502 0.00347 1.10851 D136 -3.08183 0.00012 -0.00143 0.00561 0.00420 -3.07763 D137 -1.02055 0.00020 -0.00108 0.00531 0.00425 -1.01630 D138 -3.04935 -0.00004 -0.00544 0.00508 -0.00041 -3.04977 D139 1.08582 -0.00071 -0.00522 0.00655 0.00130 1.08712 D140 -0.99896 0.00027 -0.00543 0.01381 0.00847 -0.99049 D141 -3.08540 0.00058 -0.00146 0.09011 0.08872 -2.99668 D142 0.07700 -0.00035 -0.00180 -0.01131 -0.01318 0.06382 D143 1.07421 0.00075 -0.00138 0.09073 0.08942 1.16363 D144 -2.04658 -0.00019 -0.00172 -0.01069 -0.01248 -2.05906 D145 -0.92511 0.00084 -0.00195 0.09276 0.09087 -0.83424 D146 2.23728 -0.00010 -0.00229 -0.00866 -0.01102 2.22626 D147 -3.12256 -0.00035 -0.00037 -0.03531 -0.03535 3.12528 D148 -0.00110 0.00061 -0.00004 0.06304 0.06266 0.06156 Item Value Threshold Converged? Maximum Force 0.013200 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.586209 0.001800 NO RMS Displacement 0.139645 0.001200 NO Predicted change in Energy=-3.998868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.470331 -3.278748 -0.247394 2 6 0 -1.336297 -4.515528 0.041165 3 1 0 -1.763973 -4.484083 1.046397 4 1 0 -2.164647 -4.595203 -0.669909 5 1 0 -0.720829 -5.418350 -0.045165 6 6 0 0.161613 -3.394484 -1.646600 7 1 0 0.835884 -2.563931 -1.872040 8 1 0 0.737072 -4.323821 -1.718447 9 1 0 -0.618313 -3.422978 -2.417151 10 6 0 -1.237795 -1.961861 -0.096774 11 6 0 -0.587855 -0.706205 -0.098540 12 6 0 -1.433515 0.422344 -0.077376 13 7 0 -2.766524 0.324325 -0.007290 14 6 0 -3.276616 -0.913811 0.026406 15 7 0 -2.571390 -2.049885 -0.017562 16 7 0 -4.658755 -1.028197 0.171358 17 6 0 -5.306682 -2.347945 0.288997 18 1 0 -4.510608 -3.086096 0.354706 19 1 0 -5.933886 -2.385714 1.181111 20 1 0 -5.926707 -2.553737 -0.586940 21 16 0 -5.729573 0.302984 -0.101917 22 6 0 -5.334108 1.513680 1.172590 23 1 0 -6.065564 2.314739 1.038122 24 1 0 -5.460229 1.046551 2.150710 25 1 0 -4.319368 1.871330 1.015177 26 8 0 -5.469141 0.891934 -1.406901 27 8 0 -7.046700 -0.242565 0.213089 28 6 0 -0.893860 1.815443 -0.133160 29 6 0 -1.155198 2.712413 0.911655 30 6 0 -0.676982 4.021260 0.869416 31 6 0 0.056840 4.427554 -0.240041 32 6 0 0.325914 3.567532 -1.299207 33 6 0 -0.150932 2.258644 -1.235759 34 1 0 0.038882 1.581488 -2.064136 35 1 0 0.889880 3.927838 -2.153168 36 9 0 0.520740 5.693208 -0.290588 37 1 0 -0.865170 4.723432 1.674869 38 1 0 -1.730717 2.379101 1.770268 39 6 0 0.889811 -0.540855 -0.031839 40 6 0 1.634704 -0.970839 0.991037 41 6 0 3.129126 -0.781396 1.140722 42 6 0 3.915949 -1.344077 -0.054914 43 6 0 5.437216 -1.161255 -0.003016 44 6 0 5.864091 0.314981 -0.022540 45 6 0 7.367249 0.479221 -0.084547 46 8 0 7.746240 1.763062 0.078636 47 1 0 8.722953 1.776455 0.040359 48 8 0 8.175007 -0.426652 -0.179761 49 1 0 5.436623 0.822917 -0.896982 50 1 0 5.499035 0.857665 0.858383 51 8 0 5.955944 -1.851319 -1.128443 52 1 0 6.925614 -1.803908 -1.043398 53 1 0 5.830825 -1.618644 0.922935 54 1 0 3.713485 -2.417861 -0.132676 55 1 0 3.554932 -0.881944 -0.981928 56 8 0 3.473759 -1.436135 2.365393 57 1 0 4.435432 -1.392658 2.477655 58 1 0 3.330059 0.300631 1.234520 59 1 0 1.170222 -1.486906 1.829795 60 1 0 1.366959 0.007473 -0.843816 61 1 0 0.340413 -3.267121 0.493401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1738883 0.0555177 0.0445785 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3615.9113250643 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.39D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000756 0.000132 -0.003475 Ang= -0.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.74698830 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005508043 -0.003408238 0.000697724 2 6 -0.000774443 0.001293437 -0.001093948 3 1 0.001012139 -0.000312673 -0.000063456 4 1 0.000053277 -0.000282198 -0.000111555 5 1 0.000407539 -0.000113182 -0.000143368 6 6 -0.000638837 0.001685525 0.000494582 7 1 0.000170914 0.000122121 -0.000793357 8 1 -0.000128237 -0.000096420 -0.000116495 9 1 -0.000172609 0.000146101 -0.000375002 10 6 -0.001416801 0.000438355 0.001967314 11 6 0.000726152 -0.001465996 -0.002737256 12 6 -0.003184506 0.002240901 0.000595976 13 7 0.000613520 -0.000797798 0.001350957 14 6 0.001505204 -0.002157450 -0.003291730 15 7 -0.004159757 0.001380964 0.000972032 16 7 0.003243041 -0.001535795 0.001177031 17 6 -0.000803312 0.001041980 -0.000028589 18 1 0.000214246 0.000128802 -0.000043494 19 1 0.000441068 0.000458242 -0.000466866 20 1 -0.000069384 -0.000504498 0.000524150 21 16 0.000799590 -0.003015321 -0.002978134 22 6 -0.000014819 -0.000502966 0.000408189 23 1 0.000122463 -0.000109817 -0.000042110 24 1 -0.000135352 -0.000179787 0.000045460 25 1 -0.000299701 -0.000187983 0.000047291 26 8 -0.005306989 0.003951070 -0.001312121 27 8 0.003155856 0.000587530 0.004226635 28 6 0.001208524 -0.000982361 0.000115888 29 6 -0.000009195 0.000695299 -0.000315157 30 6 -0.000373148 0.000136174 0.000012650 31 6 0.000091704 -0.000257219 0.000424289 32 6 0.000333807 0.000033905 -0.000095753 33 6 -0.000225594 0.000060274 -0.000485533 34 1 0.000280986 0.000465835 -0.000192258 35 1 -0.000024533 0.000031771 0.000031794 36 9 0.000037098 -0.000157375 0.000387082 37 1 0.000007101 -0.000012872 -0.000025394 38 1 -0.000145845 0.000081994 0.000109257 39 6 -0.000138323 0.000865875 0.001223958 40 6 -0.000160333 -0.001147053 -0.000389551 41 6 0.000202707 0.000043412 -0.000438213 42 6 -0.000498283 -0.000187372 -0.000027231 43 6 -0.000610458 -0.000096208 0.001263637 44 6 -0.002438854 0.002795256 -0.000337640 45 6 0.008108504 -0.008254402 -0.002989005 46 8 -0.002378256 0.002297011 0.000122571 47 1 0.000641886 0.000242222 0.000851824 48 8 -0.003363770 0.002839910 0.001210641 49 1 0.000207961 0.000345724 0.000907594 50 1 -0.000770339 -0.000013056 -0.000848179 51 8 0.000238994 -0.000241154 0.000025111 52 1 0.000129398 0.000131023 -0.000061529 53 1 -0.000043955 0.000099214 -0.000107075 54 1 -0.000110702 -0.000013278 -0.000086439 55 1 0.000180996 0.000173531 0.000136728 56 8 -0.000348696 -0.000273900 0.000877739 57 1 0.000589824 0.000580951 -0.000333376 58 1 -0.000197913 -0.000292069 0.000025922 59 1 0.000171953 0.000088895 -0.000597424 60 1 0.000568574 -0.000581720 0.000121070 61 1 -0.002030127 0.001696856 0.000572143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008254402 RMS 0.001563849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006704189 RMS 0.000882185 Search for a local minimum. Step number 7 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.87D-03 DEPred=-4.00D-03 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 3.5811D+00 1.9331D+00 Trust test= 7.18D-01 RLast= 6.44D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.00239 Eigenvalues --- 0.00241 0.00265 0.00332 0.00364 0.00369 Eigenvalues --- 0.00369 0.00419 0.00502 0.00607 0.00963 Eigenvalues --- 0.01076 0.01230 0.01281 0.01344 0.01485 Eigenvalues --- 0.01518 0.01582 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.01791 0.02007 0.03161 0.03269 0.03715 Eigenvalues --- 0.03911 0.04155 0.04662 0.04729 0.04752 Eigenvalues --- 0.04937 0.05024 0.05136 0.05296 0.05324 Eigenvalues --- 0.05400 0.05585 0.05598 0.05996 0.06464 Eigenvalues --- 0.07066 0.07117 0.07447 0.07934 0.07982 Eigenvalues --- 0.08792 0.08905 0.09332 0.12331 0.12529 Eigenvalues --- 0.12761 0.15037 0.15888 0.15976 0.15989 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16015 Eigenvalues --- 0.16052 0.16300 0.16622 0.17426 0.17751 Eigenvalues --- 0.18298 0.19499 0.19652 0.19667 0.21726 Eigenvalues --- 0.21924 0.21951 0.22000 0.22100 0.22811 Eigenvalues --- 0.23028 0.23814 0.24033 0.24619 0.24792 Eigenvalues --- 0.24847 0.24956 0.24966 0.24990 0.24996 Eigenvalues --- 0.25000 0.25047 0.25652 0.25976 0.26847 Eigenvalues --- 0.27458 0.28341 0.28424 0.28515 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28566 0.28672 Eigenvalues --- 0.28793 0.30388 0.30502 0.31313 0.32328 Eigenvalues --- 0.32373 0.32939 0.33627 0.34183 0.34658 Eigenvalues --- 0.34760 0.34797 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34841 0.34957 0.36093 0.38304 Eigenvalues --- 0.38621 0.39081 0.39408 0.39874 0.39881 Eigenvalues --- 0.40290 0.41576 0.41741 0.41782 0.41789 Eigenvalues --- 0.41790 0.41791 0.44512 0.46461 0.54165 Eigenvalues --- 0.64714 0.75042 RFO step: Lambda=-5.05894605D-03 EMin= 1.64989536D-03 Quartic linear search produced a step of 0.00590. Iteration 1 RMS(Cart)= 0.16082076 RMS(Int)= 0.00628097 Iteration 2 RMS(Cart)= 0.01112694 RMS(Int)= 0.00173413 Iteration 3 RMS(Cart)= 0.00007379 RMS(Int)= 0.00173359 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00173359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90477 -0.00113 -0.00003 -0.00854 -0.00857 2.89619 R2 2.90952 0.00115 -0.00004 -0.00245 -0.00249 2.90703 R3 2.89435 -0.00274 -0.00003 -0.01363 -0.01365 2.88070 R4 2.07545 -0.00176 -0.00001 -0.00533 -0.00533 2.07011 R5 2.06524 0.00106 0.00001 0.00360 0.00360 2.06885 R6 2.06848 -0.00029 0.00000 -0.00068 -0.00068 2.06780 R7 2.07125 -0.00019 0.00000 -0.00004 -0.00004 2.07121 R8 2.06602 0.00064 -0.00001 0.00011 0.00010 2.06612 R9 2.07008 0.00009 0.00000 0.00066 0.00066 2.07074 R10 2.07254 -0.00010 0.00000 0.00050 0.00050 2.07305 R11 2.67187 0.00154 0.00005 0.01133 0.01134 2.68321 R12 2.53005 -0.00127 -0.00003 -0.00864 -0.00875 2.52129 R13 2.66526 0.00072 -0.00001 0.00003 0.00007 2.66533 R14 2.81264 -0.00003 0.00003 0.00500 0.00503 2.81767 R15 2.52929 0.00042 -0.00005 -0.00776 -0.00773 2.52156 R16 2.82516 -0.00008 -0.00001 -0.00248 -0.00249 2.82267 R17 2.53132 -0.00130 -0.00006 -0.01213 -0.01215 2.51918 R18 2.52824 -0.00041 -0.00002 -0.00530 -0.00536 2.52288 R19 2.63507 0.00187 -0.00004 -0.00106 -0.00110 2.63397 R20 2.78719 -0.00043 -0.00001 -0.00353 -0.00354 2.78365 R21 3.26948 -0.00028 0.00006 0.00801 0.00807 3.27755 R22 2.05531 -0.00023 0.00000 0.00029 0.00029 2.05560 R23 2.06203 0.00030 0.00000 0.00080 0.00080 2.06284 R24 2.06495 0.00003 0.00000 0.00008 0.00008 2.06503 R25 3.40494 -0.00041 0.00001 0.00010 0.00011 3.40505 R26 2.74997 0.00670 -0.00019 -0.01768 -0.01787 2.73210 R27 2.75905 0.00526 -0.00018 -0.02086 -0.02105 2.73800 R28 2.06561 -0.00003 0.00001 0.00118 0.00119 2.06679 R29 2.06217 0.00004 -0.00001 -0.00076 -0.00077 2.06140 R30 2.05485 0.00021 0.00000 0.00054 0.00054 2.05539 R31 2.64865 -0.00008 0.00000 -0.00105 -0.00106 2.64759 R32 2.64838 0.00024 0.00000 -0.00041 -0.00041 2.64797 R33 2.63449 -0.00037 -0.00002 -0.00401 -0.00403 2.63047 R34 2.05236 -0.00013 0.00000 -0.00047 -0.00047 2.05190 R35 2.62833 -0.00063 -0.00001 -0.00386 -0.00387 2.62446 R36 2.05034 0.00002 0.00000 0.00027 0.00027 2.05061 R37 2.62792 -0.00058 -0.00002 -0.00421 -0.00422 2.62370 R38 2.54913 -0.00042 -0.00001 -0.00241 -0.00242 2.54671 R39 2.63520 -0.00040 -0.00002 -0.00352 -0.00354 2.63166 R40 2.05027 0.00002 0.00000 0.00025 0.00025 2.05052 R41 2.05344 -0.00034 0.00000 -0.00090 -0.00090 2.05255 R42 2.52547 0.00098 0.00000 0.00152 0.00152 2.52699 R43 2.05940 -0.00077 0.00001 -0.00055 -0.00054 2.05886 R44 2.86067 0.00003 0.00001 0.00237 0.00239 2.86305 R45 2.05762 -0.00013 0.00001 0.00052 0.00052 2.05814 R46 2.90628 0.00069 -0.00001 0.00010 0.00008 2.90636 R47 2.70388 -0.00018 -0.00001 -0.00156 -0.00156 2.70231 R48 2.08723 -0.00016 0.00000 -0.00005 -0.00005 2.08718 R49 2.89712 0.00007 -0.00002 -0.00210 -0.00211 2.89501 R50 2.07013 -0.00006 0.00000 -0.00016 -0.00016 2.06998 R51 2.07290 0.00011 0.00001 0.00115 0.00115 2.07405 R52 2.90421 0.00109 -0.00002 0.00079 0.00077 2.90498 R53 2.68038 -0.00035 -0.00002 -0.00351 -0.00353 2.67686 R54 2.08857 -0.00010 0.00000 0.00015 0.00016 2.08873 R55 2.85986 -0.00017 0.00000 -0.00109 -0.00109 2.85877 R56 2.07472 0.00034 0.00001 0.00182 0.00183 2.07655 R57 2.07337 -0.00029 0.00000 -0.00037 -0.00037 2.07300 R58 2.54834 -0.00017 -0.00003 -0.00537 -0.00540 2.54294 R59 2.30062 0.00019 -0.00003 -0.00607 -0.00610 2.29451 R60 1.84731 -0.00100 -0.00002 -0.00524 -0.00526 1.84205 R61 1.84163 -0.00011 -0.00001 -0.00213 -0.00214 1.83949 R62 1.83148 -0.00047 -0.00002 -0.00407 -0.00408 1.82740 A1 1.91915 0.00260 0.00001 0.01163 0.01175 1.93090 A2 1.97256 -0.00050 0.00010 0.01006 0.01011 1.98267 A3 1.87315 -0.00021 0.00008 0.02130 0.02131 1.89446 A4 1.93871 -0.00237 -0.00013 -0.03453 -0.03473 1.90398 A5 1.88681 -0.00072 -0.00009 -0.01881 -0.01906 1.86775 A6 1.86969 0.00119 0.00002 0.01090 0.01022 1.87991 A7 1.94978 -0.00007 -0.00005 -0.00819 -0.00823 1.94156 A8 1.94223 0.00017 0.00004 0.00761 0.00764 1.94986 A9 1.90881 0.00017 0.00002 0.00368 0.00368 1.91250 A10 1.87913 -0.00008 -0.00001 -0.00156 -0.00155 1.87759 A11 1.89219 -0.00018 0.00000 -0.00188 -0.00188 1.89031 A12 1.89001 -0.00002 -0.00001 0.00026 0.00022 1.89023 A13 1.96430 -0.00091 -0.00007 -0.01711 -0.01719 1.94711 A14 1.91664 0.00024 0.00001 0.00362 0.00358 1.92023 A15 1.92684 0.00045 0.00004 0.00895 0.00896 1.93580 A16 1.88282 0.00022 0.00000 0.00086 0.00084 1.88365 A17 1.88961 0.00004 0.00000 -0.00142 -0.00140 1.88821 A18 1.88121 0.00000 0.00002 0.00579 0.00574 1.88695 A19 2.13307 0.00102 -0.00005 -0.00296 -0.00305 2.13003 A20 2.03577 -0.00225 0.00004 -0.00239 -0.00238 2.03340 A21 2.11337 0.00122 0.00000 0.00403 0.00365 2.11702 A22 2.02081 -0.00142 -0.00001 -0.00610 -0.00660 2.01420 A23 2.15913 -0.00021 -0.00001 -0.00224 -0.00260 2.15653 A24 2.10100 0.00164 0.00004 0.01156 0.01127 2.11227 A25 2.14045 -0.00058 0.00000 -0.00185 -0.00187 2.13859 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0.00506 0.00108 0.00001 0.06208 0.06219 0.06726 D48 -3.09097 -0.00109 0.00040 -0.01358 -0.01324 -3.10421 D49 -3.08592 -0.00092 0.00056 0.00664 0.00770 -3.07822 D50 0.28175 -0.00039 0.00115 0.10917 0.10995 0.39170 D51 0.01410 0.00107 0.00021 0.07585 0.07643 0.09053 D52 -2.90141 0.00160 0.00079 0.17838 0.17867 -2.72274 D53 0.11262 0.00088 0.00034 0.08432 0.08506 0.19768 D54 2.20797 0.00067 0.00033 0.08051 0.08124 2.28920 D55 -1.97054 0.00063 0.00033 0.07957 0.08027 -1.89028 D56 3.04280 -0.00008 -0.00022 -0.01517 -0.01577 3.02703 D57 -1.14504 -0.00029 -0.00023 -0.01898 -0.01959 -1.16463 D58 0.95964 -0.00032 -0.00023 -0.01992 -0.02056 0.93908 D59 -1.13599 -0.00043 -0.00066 -0.12133 -0.12176 -1.25775 D60 0.91165 -0.00072 -0.00061 -0.11413 -0.11450 0.79716 D61 -3.10203 -0.00057 -0.00070 -0.12965 -0.13011 3.05105 D62 2.21965 -0.00020 -0.00010 -0.02359 -0.02393 2.19572 D63 -2.01589 -0.00049 -0.00005 -0.01639 -0.01667 -2.03256 D64 0.25361 -0.00034 -0.00014 -0.03191 -0.03228 0.22133 D65 -3.06860 0.00000 0.00003 0.00492 0.00495 -3.06365 D66 -1.00896 0.00011 0.00004 0.00814 0.00815 -1.00080 D67 1.13002 -0.00013 0.00002 0.00204 0.00209 1.13211 D68 1.15329 0.00061 -0.00002 -0.00043 -0.00046 1.15283 D69 -3.07026 0.00072 -0.00002 0.00279 0.00275 -3.06751 D70 -0.93128 0.00048 -0.00003 -0.00332 -0.00331 -0.93459 D71 -1.14633 -0.00048 0.00009 0.01242 0.01252 -1.13381 D72 0.91331 -0.00037 0.00010 0.01565 0.01572 0.92903 D73 3.05229 -0.00061 0.00009 0.00954 0.00966 3.06195 D74 -3.12557 0.00011 -0.00002 0.00173 0.00171 -3.12386 D75 0.02613 0.00013 -0.00001 0.00434 0.00433 0.03047 D76 -0.01097 -0.00020 0.00000 -0.00894 -0.00894 -0.01990 D77 3.14074 -0.00017 0.00001 -0.00633 -0.00632 3.13442 D78 3.11626 -0.00017 0.00003 -0.00225 -0.00221 3.11405 D79 -0.00148 0.00004 0.00001 0.00069 0.00070 -0.00078 D80 0.00192 0.00015 0.00001 0.00849 0.00849 0.01041 D81 -3.11582 0.00036 -0.00001 0.01143 0.01141 -3.10441 D82 0.01105 0.00010 0.00000 0.00392 0.00392 0.01497 D83 -3.13291 0.00007 0.00000 0.00324 0.00325 -3.12966 D84 -3.14066 0.00007 -0.00001 0.00129 0.00129 -3.13938 D85 -0.00144 0.00004 -0.00001 0.00062 0.00061 -0.00082 D86 -0.00211 0.00006 0.00000 0.00176 0.00175 -0.00036 D87 3.13894 -0.00004 0.00000 -0.00149 -0.00149 3.13744 D88 -3.14139 0.00008 -0.00001 0.00242 0.00241 -3.13898 D89 -0.00034 -0.00001 0.00000 -0.00083 -0.00084 -0.00118 D90 -0.00666 -0.00010 0.00001 -0.00220 -0.00219 -0.00885 D91 3.12610 -0.00014 0.00000 -0.00477 -0.00477 3.12134 D92 3.13548 0.00000 0.00001 0.00105 0.00106 3.13653 D93 -0.01495 -0.00005 0.00000 -0.00152 -0.00152 -0.01647 D94 0.00670 -0.00001 -0.00001 -0.00303 -0.00304 0.00366 D95 3.12452 -0.00021 0.00001 -0.00594 -0.00593 3.11859 D96 -3.12587 0.00003 -0.00001 -0.00041 -0.00041 -3.12629 D97 -0.00806 -0.00016 0.00002 -0.00332 -0.00330 -0.01135 D98 -3.09497 -0.00024 -0.00019 -0.03169 -0.03183 -3.12680 D99 0.01684 -0.00041 -0.00014 -0.03020 -0.03029 -0.01345 D100 -0.01124 -0.00024 0.00001 -0.00158 -0.00162 -0.01286 D101 3.10058 -0.00042 0.00007 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-1.18130 0.00034 0.00033 0.06881 0.06914 -1.11216 D120 -1.10748 -0.00016 -0.00011 -0.02060 -0.02071 -1.12819 D121 3.05273 -0.00019 -0.00005 -0.01251 -0.01256 3.04017 D122 0.99292 -0.00016 -0.00018 -0.03230 -0.03247 0.96045 D123 3.04964 -0.00010 -0.00013 -0.02241 -0.02254 3.02710 D124 0.92668 -0.00014 -0.00008 -0.01432 -0.01440 0.91228 D125 -1.13313 -0.00010 -0.00021 -0.03411 -0.03431 -1.16744 D126 1.04150 -0.00009 -0.00012 -0.02197 -0.02210 1.01940 D127 -1.08147 -0.00013 -0.00007 -0.01388 -0.01396 -1.09542 D128 -3.14128 -0.00009 -0.00020 -0.03367 -0.03386 3.10804 D129 -3.06035 -0.00062 -0.00003 -0.02436 -0.02440 -3.08475 D130 -0.96330 0.00003 -0.00003 -0.01623 -0.01626 -0.97956 D131 1.09803 0.00011 -0.00003 -0.01447 -0.01448 1.08354 D132 -0.98427 -0.00048 -0.00003 -0.02378 -0.02384 -1.00811 D133 1.11278 0.00017 -0.00003 -0.01565 -0.01569 1.09708 D134 -3.10908 0.00025 -0.00003 -0.01388 -0.01392 -3.12300 D135 1.10851 -0.00058 0.00002 -0.01648 -0.01645 1.09206 D136 -3.07763 0.00007 0.00002 -0.00835 -0.00831 -3.08594 D137 -1.01630 0.00015 0.00003 -0.00658 -0.00653 -1.02284 D138 -3.04977 0.00006 0.00000 -0.01745 -0.01750 -3.06726 D139 1.08712 -0.00019 0.00001 -0.01764 -0.01767 1.06945 D140 -0.99049 -0.00006 0.00005 -0.00981 -0.00967 -1.00017 D141 -2.99668 -0.00208 0.00052 -0.13920 -0.13796 -3.13464 D142 0.06382 0.00195 -0.00008 0.20686 0.20603 0.26986 D143 1.16363 -0.00173 0.00053 -0.13953 -0.13828 1.02535 D144 -2.05906 0.00229 -0.00007 0.20653 0.20572 -1.85334 D145 -0.83424 -0.00170 0.00054 -0.13916 -0.13787 -0.97211 D146 2.22626 0.00233 -0.00007 0.20690 0.20613 2.43239 D147 3.12528 0.00184 -0.00021 0.16542 0.16316 -2.99474 D148 0.06156 -0.00203 0.00037 -0.16753 -0.16512 -0.10355 Item Value Threshold Converged? Maximum Force 0.006704 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.753988 0.001800 NO RMS Displacement 0.163195 0.001200 NO Predicted change in Energy=-3.909402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.420672 -3.245789 -0.116591 2 6 0 -1.214839 -4.493555 0.284957 3 1 0 -1.558413 -4.428242 1.322380 4 1 0 -2.097078 -4.632825 -0.347184 5 1 0 -0.578584 -5.380751 0.188224 6 6 0 0.085277 -3.367872 -1.564204 7 1 0 0.700253 -2.509784 -1.848614 8 1 0 0.695763 -4.271283 -1.673315 9 1 0 -0.753633 -3.436096 -2.267772 10 6 0 -1.207836 -1.948458 0.028681 11 6 0 -0.571178 -0.679493 0.050853 12 6 0 -1.438574 0.432672 0.056005 13 7 0 -2.765723 0.307350 0.114841 14 6 0 -3.253859 -0.933148 0.119634 15 7 0 -2.537561 -2.057050 0.041357 16 7 0 -4.639979 -1.067462 0.178051 17 6 0 -5.269249 -2.396298 0.267897 18 1 0 -4.476757 -3.110995 0.478662 19 1 0 -6.009364 -2.402676 1.070264 20 1 0 -5.763191 -2.663987 -0.669390 21 16 0 -5.680658 0.224167 -0.328750 22 6 0 -5.532858 1.485297 0.949711 23 1 0 -6.246301 2.269891 0.682147 24 1 0 -5.807329 1.036447 1.905299 25 1 0 -4.511515 1.859250 0.943891 26 8 0 -5.226050 0.767740 -1.588949 27 8 0 -7.011892 -0.340362 -0.237087 28 6 0 -0.933816 1.837836 0.012964 29 6 0 -1.262495 2.735803 1.036949 30 6 0 -0.818426 4.054606 1.002594 31 6 0 -0.054517 4.472289 -0.079421 32 6 0 0.276152 3.615230 -1.120464 33 6 0 -0.166206 2.295855 -1.066146 34 1 0 0.068054 1.622000 -1.885163 35 1 0 0.859268 3.986709 -1.956761 36 9 0 0.375070 5.748927 -0.122285 37 1 0 -1.056374 4.757596 1.794242 38 1 0 -1.862564 2.392893 1.874401 39 6 0 0.908458 -0.500281 0.093079 40 6 0 1.682581 -0.929064 1.095604 41 6 0 3.184515 -0.755028 1.192162 42 6 0 3.925689 -1.341106 -0.021325 43 6 0 5.445974 -1.152313 -0.027129 44 6 0 5.870152 0.322286 -0.120716 45 6 0 7.372370 0.480079 -0.204349 46 8 0 7.737055 1.773327 -0.277351 47 1 0 8.693698 1.789356 -0.463774 48 8 0 8.157332 -0.408716 -0.465447 49 1 0 5.424804 0.786884 -1.011399 50 1 0 5.524432 0.910067 0.738566 51 8 0 5.934673 -1.874507 -1.143448 52 1 0 6.903577 -1.798742 -1.088464 53 1 0 5.867665 -1.560345 0.909561 54 1 0 3.724585 -2.416674 -0.072111 55 1 0 3.525515 -0.898762 -0.942621 56 8 0 3.560379 -1.402697 2.410422 57 1 0 4.517517 -1.315869 2.517540 58 1 0 3.403313 0.325091 1.265440 59 1 0 1.242664 -1.432775 1.955217 60 1 0 1.372893 0.034427 -0.734811 61 1 0 0.462987 -3.173242 0.526766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1723566 0.0557010 0.0446583 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3619.2827151231 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001426 0.000367 -0.004628 Ang= 0.56 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.74440786 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0079 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510360 -0.000862049 -0.000382001 2 6 0.001537542 -0.000266285 -0.000415690 3 1 0.000379671 -0.000409666 0.000449130 4 1 -0.000434319 0.000163745 -0.000758284 5 1 0.000341702 -0.000128150 -0.000246350 6 6 -0.002660835 0.000996671 0.001459914 7 1 -0.000867527 0.000265662 -0.000548289 8 1 -0.000268580 0.000223613 0.000187344 9 1 0.000207007 -0.000318744 -0.000339126 10 6 -0.003051378 -0.000763789 -0.003903931 11 6 -0.000556651 -0.000954466 0.000144592 12 6 -0.004333673 -0.001123017 -0.003219910 13 7 0.005214260 0.000904768 -0.001155240 14 6 -0.003823833 0.004390638 0.003963165 15 7 0.000915806 -0.003065539 0.000729911 16 7 0.004890599 0.000593500 -0.000824814 17 6 0.001026930 0.000989274 -0.000030918 18 1 0.000237429 0.000258612 -0.000015953 19 1 0.000184273 0.000521247 0.000157874 20 1 -0.000435483 -0.000609001 0.000436731 21 16 0.002968259 -0.008840605 -0.006586816 22 6 -0.000844978 -0.001285028 0.000614968 23 1 -0.000747673 -0.000227650 0.000768825 24 1 0.000156050 -0.000566031 -0.000752256 25 1 0.000184845 -0.000868120 -0.000507505 26 8 -0.015897360 0.008457942 -0.006252959 27 8 0.012477769 0.002137957 0.014712500 28 6 -0.000100986 -0.000504021 0.000338519 29 6 0.000655781 -0.000542630 0.000930760 30 6 0.001253363 0.000147423 -0.000972220 31 6 0.000046533 0.000225045 -0.000431054 32 6 -0.001509138 0.000770549 -0.000324669 33 6 -0.000264419 -0.000692291 0.000475747 34 1 0.000119587 0.000304192 -0.000045352 35 1 0.000020894 0.000016881 0.000028560 36 9 -0.000130462 0.000298881 -0.000908951 37 1 -0.000007853 -0.000005819 0.000040333 38 1 -0.000021391 0.000054639 0.000223993 39 6 0.001378357 -0.000488533 0.002098471 40 6 -0.000020473 -0.000542034 -0.000623744 41 6 0.000848778 0.000920213 0.000458933 42 6 -0.000428897 0.000849624 -0.000151898 43 6 0.000865567 0.001530209 -0.000197807 44 6 0.009893981 -0.006784826 -0.003525784 45 6 -0.021328033 0.028273297 0.008186861 46 8 0.009884940 -0.003282295 -0.007203447 47 1 -0.001202798 -0.001116852 -0.000174768 48 8 0.002934606 -0.015778212 0.000003005 49 1 -0.002430355 -0.001923900 -0.001504428 50 1 0.001572126 0.001279893 0.001348462 51 8 0.002290565 -0.001344202 0.001655117 52 1 -0.002268976 -0.000156856 -0.000035611 53 1 -0.000913025 -0.000871111 0.001459848 54 1 0.000183062 -0.000189672 -0.000149687 55 1 0.000026733 -0.000168236 -0.000025175 56 8 0.000753388 0.000518665 0.001222278 57 1 -0.000435363 -0.001034173 -0.001366474 58 1 0.000082034 -0.000318997 0.000148925 59 1 -0.000146338 0.000166335 -0.000253721 60 1 0.000696603 0.000406037 0.000392702 61 1 0.000391394 0.000367286 0.001197364 ------------------------------------------------------------------- Cartesian Forces: Max 0.028273297 RMS 0.004071653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019165200 RMS 0.002198226 Search for a local minimum. Step number 8 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 2.58D-03 DEPred=-3.91D-03 R=-6.60D-01 Trust test=-6.60D-01 RLast= 7.41D-01 DXMaxT set to 1.06D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66562. Iteration 1 RMS(Cart)= 0.10783641 RMS(Int)= 0.00270883 Iteration 2 RMS(Cart)= 0.00493836 RMS(Int)= 0.00038280 Iteration 3 RMS(Cart)= 0.00001505 RMS(Int)= 0.00038272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89619 0.00013 0.00571 0.00000 0.00571 2.90190 R2 2.90703 0.00385 0.00166 0.00000 0.00166 2.90869 R3 2.88070 0.00070 0.00909 0.00000 0.00909 2.88979 R4 2.07011 -0.00107 0.00355 0.00000 0.00355 2.07366 R5 2.06885 0.00042 -0.00240 0.00000 -0.00240 2.06645 R6 2.06780 -0.00043 0.00046 0.00000 0.00046 2.06825 R7 2.07121 -0.00019 0.00003 0.00000 0.00003 2.07123 R8 2.06612 0.00093 -0.00007 0.00000 -0.00007 2.06605 R9 2.07074 0.00006 -0.00044 0.00000 -0.00044 2.07030 R10 2.07305 -0.00046 -0.00034 0.00000 -0.00034 2.07271 R11 2.68321 -0.00112 -0.00755 0.00000 -0.00754 2.67567 R12 2.52129 0.00337 0.00582 0.00000 0.00584 2.52714 R13 2.66533 0.00092 -0.00005 0.00000 -0.00005 2.66527 R14 2.81767 -0.00241 -0.00335 0.00000 -0.00335 2.81432 R15 2.52156 0.00527 0.00515 0.00000 0.00513 2.52669 R16 2.82267 0.00062 0.00166 0.00000 0.00166 2.82433 R17 2.51918 0.00332 0.00808 0.00000 0.00808 2.52725 R18 2.52288 0.00302 0.00356 0.00000 0.00357 2.52646 R19 2.63397 0.00404 0.00073 0.00000 0.00073 2.63470 R20 2.78365 0.00034 0.00236 0.00000 0.00236 2.78601 R21 3.27755 -0.00201 -0.00537 0.00000 -0.00537 3.27218 R22 2.05560 -0.00034 -0.00020 0.00000 -0.00020 2.05540 R23 2.06284 0.00017 -0.00053 0.00000 -0.00053 2.06230 R24 2.06503 0.00008 -0.00006 0.00000 -0.00006 2.06498 R25 3.40505 -0.00061 -0.00007 0.00000 -0.00007 3.40498 R26 2.73210 0.01881 0.01189 0.00000 0.01189 2.74400 R27 2.73800 0.01917 0.01401 0.00000 0.01401 2.75201 R28 2.06679 -0.00060 -0.00079 0.00000 -0.00079 2.06600 R29 2.06140 0.00031 0.00051 0.00000 0.00051 2.06191 R30 2.05539 0.00057 -0.00036 0.00000 -0.00036 2.05503 R31 2.64759 0.00067 0.00071 0.00000 0.00071 2.64829 R32 2.64797 0.00080 0.00027 0.00000 0.00027 2.64824 R33 2.63047 0.00152 0.00268 0.00000 0.00268 2.63315 R34 2.05190 0.00004 0.00031 0.00000 0.00031 2.05221 R35 2.62446 0.00141 0.00258 0.00000 0.00258 2.62703 R36 2.05061 -0.00003 -0.00018 0.00000 -0.00018 2.05043 R37 2.62370 0.00146 0.00281 0.00000 0.00281 2.62651 R38 2.54671 0.00096 0.00161 0.00000 0.00161 2.54832 R39 2.63166 0.00143 0.00235 0.00000 0.00235 2.63402 R40 2.05052 -0.00002 -0.00017 0.00000 -0.00017 2.05035 R41 2.05255 -0.00013 0.00060 0.00000 0.00060 2.05314 R42 2.52699 0.00018 -0.00101 0.00000 -0.00101 2.52598 R43 2.05886 -0.00049 0.00036 0.00000 0.00036 2.05922 R44 2.86305 -0.00050 -0.00159 0.00000 -0.00159 2.86147 R45 2.05814 -0.00029 -0.00035 0.00000 -0.00035 2.05779 R46 2.90636 0.00080 -0.00005 0.00000 -0.00005 2.90630 R47 2.70231 0.00060 0.00104 0.00000 0.00104 2.70335 R48 2.08718 -0.00026 0.00003 0.00000 0.00003 2.08722 R49 2.89501 0.00052 0.00141 0.00000 0.00141 2.89642 R50 2.06998 -0.00006 0.00011 0.00000 0.00011 2.07008 R51 2.07405 -0.00017 -0.00077 0.00000 -0.00077 2.07328 R52 2.90498 0.00291 -0.00051 0.00000 -0.00051 2.90446 R53 2.67686 0.00074 0.00235 0.00000 0.00235 2.67920 R54 2.08873 0.00030 -0.00010 0.00000 -0.00010 2.08862 R55 2.85877 0.00224 0.00073 0.00000 0.00073 2.85950 R56 2.07655 -0.00130 -0.00122 0.00000 -0.00122 2.07533 R57 2.07300 0.00072 0.00024 0.00000 0.00024 2.07324 R58 2.54294 0.00413 0.00359 0.00000 0.00359 2.54653 R59 2.29451 0.00827 0.00406 0.00000 0.00406 2.29858 R60 1.84205 0.00149 0.00350 0.00000 0.00350 1.84555 R61 1.83949 0.00144 0.00142 0.00000 0.00142 1.84091 R62 1.82740 0.00167 0.00272 0.00000 0.00272 1.83012 A1 1.93090 0.00089 -0.00782 0.00000 -0.00785 1.92305 A2 1.98267 -0.00182 -0.00673 0.00000 -0.00672 1.97595 A3 1.89446 -0.00032 -0.01418 0.00000 -0.01417 1.88029 A4 1.90398 0.00079 0.02312 0.00000 0.02313 1.92711 A5 1.86775 -0.00004 0.01269 0.00000 0.01273 1.88048 A6 1.87991 0.00058 -0.00680 0.00000 -0.00665 1.87326 A7 1.94156 0.00100 0.00548 0.00000 0.00547 1.94703 A8 1.94986 -0.00126 -0.00508 0.00000 -0.00508 1.94478 A9 1.91250 0.00008 -0.00245 0.00000 -0.00245 1.91005 A10 1.87759 0.00018 0.00103 0.00000 0.00103 1.87861 A11 1.89031 -0.00048 0.00125 0.00000 0.00125 1.89156 A12 1.89023 0.00048 -0.00015 0.00000 -0.00014 1.89009 A13 1.94711 0.00073 0.01144 0.00000 0.01144 1.95855 A14 1.92023 0.00045 -0.00238 0.00000 -0.00237 1.91785 A15 1.93580 -0.00054 -0.00596 0.00000 -0.00596 1.92984 A16 1.88365 -0.00045 -0.00056 0.00000 -0.00055 1.88310 A17 1.88821 -0.00013 0.00093 0.00000 0.00093 1.88914 A18 1.88695 -0.00009 -0.00382 0.00000 -0.00380 1.88314 A19 2.13003 0.00227 0.00203 0.00000 0.00204 2.13206 A20 2.03340 -0.00267 0.00158 0.00000 0.00159 2.03499 A21 2.11702 0.00042 -0.00243 0.00000 -0.00235 2.11467 A22 2.01420 0.00077 0.00440 0.00000 0.00451 2.01871 A23 2.15653 -0.00015 0.00173 0.00000 0.00181 2.15834 A24 2.11227 -0.00063 -0.00750 0.00000 -0.00743 2.10484 A25 2.13859 -0.00036 0.00124 0.00000 0.00125 2.13983 A26 2.13397 0.00086 -0.00412 0.00000 -0.00411 2.12985 A27 2.01056 -0.00052 0.00293 0.00000 0.00293 2.01349 A28 2.03952 0.00045 -0.00260 0.00000 -0.00260 2.03692 A29 2.19777 -0.00231 -0.00276 0.00000 -0.00257 2.19520 A30 2.04200 -0.00124 0.00144 0.00000 0.00160 2.04360 A31 2.04305 0.00360 0.00100 0.00000 0.00116 2.04421 A32 2.05643 0.00107 0.00332 0.00000 0.00339 2.05982 A33 2.11100 0.00290 0.00218 0.00000 0.00254 2.11354 A34 2.10911 -0.00185 0.01660 0.00000 0.01689 2.12600 A35 2.01895 -0.00104 -0.00305 0.00000 -0.00269 2.01626 A36 1.86847 -0.00007 -0.00190 0.00000 -0.00190 1.86657 A37 1.91744 -0.00013 0.00634 0.00000 0.00634 1.92378 A38 1.94095 0.00074 -0.00564 0.00000 -0.00564 1.93531 A39 1.92591 0.00014 0.00009 0.00000 0.00009 1.92601 A40 1.91192 -0.00048 0.00097 0.00000 0.00098 1.91290 A41 1.89922 -0.00020 0.00011 0.00000 0.00010 1.89932 A42 1.83867 -0.00482 0.00328 0.00000 0.00327 1.84194 A43 1.92412 0.00069 -0.00266 0.00000 -0.00266 1.92146 A44 1.81589 0.00012 -0.00403 0.00000 -0.00403 1.81186 A45 1.90658 0.00020 -0.00452 0.00000 -0.00452 1.90207 A46 1.87882 0.00095 -0.00469 0.00000 -0.00469 1.87413 A47 2.08351 0.00193 0.01198 0.00000 0.01198 2.09549 A48 1.84939 -0.00152 -0.01137 0.00000 -0.01138 1.83801 A49 1.88906 0.00108 0.00568 0.00000 0.00569 1.89475 A50 1.89005 0.00061 0.00672 0.00000 0.00672 1.89677 A51 1.92341 0.00033 0.00091 0.00000 0.00090 1.92431 A52 1.94399 0.00044 0.00074 0.00000 0.00073 1.94472 A53 1.96322 -0.00094 -0.00289 0.00000 -0.00288 1.96034 A54 2.09741 -0.00104 -0.00107 0.00000 -0.00107 2.09634 A55 2.11157 0.00112 0.00046 0.00000 0.00046 2.11204 A56 2.07358 -0.00009 0.00081 0.00000 0.00082 2.07440 A57 2.11105 0.00025 -0.00006 0.00000 -0.00006 2.11099 A58 2.08396 -0.00032 0.00061 0.00000 0.00061 2.08457 A59 2.08811 0.00007 -0.00053 0.00000 -0.00053 2.08758 A60 2.07104 -0.00011 -0.00018 0.00000 -0.00018 2.07086 A61 2.12447 0.00003 -0.00017 0.00000 -0.00017 2.12430 A62 2.08766 0.00009 0.00036 0.00000 0.00036 2.08802 A63 2.12884 -0.00018 -0.00043 0.00000 -0.00043 2.12841 A64 2.07718 0.00012 0.00030 0.00000 0.00030 2.07748 A65 2.07716 0.00006 0.00013 0.00000 0.00013 2.07729 A66 2.07138 -0.00012 -0.00021 0.00000 -0.00021 2.07117 A67 2.08811 0.00007 0.00010 0.00000 0.00010 2.08821 A68 2.12364 0.00005 0.00013 0.00000 0.00013 2.12376 A69 2.11031 0.00026 0.00014 0.00000 0.00014 2.11045 A70 2.08985 -0.00004 -0.00059 0.00000 -0.00059 2.08926 A71 2.08272 -0.00023 0.00049 0.00000 0.00049 2.08321 A72 2.16176 0.00118 -0.00419 0.00000 -0.00417 2.15760 A73 2.04934 -0.00133 -0.00247 0.00000 -0.00244 2.04690 A74 2.07177 0.00014 0.00596 0.00000 0.00599 2.07776 A75 2.19547 -0.00020 0.00068 0.00000 0.00068 2.19615 A76 2.10156 0.00014 -0.00145 0.00000 -0.00145 2.10011 A77 1.98585 0.00006 0.00074 0.00000 0.00074 1.98660 A78 1.96457 -0.00010 -0.00092 0.00000 -0.00092 1.96365 A79 1.83675 -0.00013 0.00160 0.00000 0.00160 1.83835 A80 1.88909 -0.00002 -0.00165 0.00000 -0.00165 1.88743 A81 1.95295 0.00028 0.00132 0.00000 0.00132 1.95428 A82 1.90662 0.00013 0.00129 0.00000 0.00129 1.90790 A83 1.91169 -0.00019 -0.00181 0.00000 -0.00181 1.90989 A84 2.02002 0.00109 0.00255 0.00000 0.00255 2.02257 A85 1.89894 -0.00061 -0.00213 0.00000 -0.00213 1.89681 A86 1.91030 -0.00009 0.00104 0.00000 0.00104 1.91133 A87 1.87866 -0.00028 -0.00023 0.00000 -0.00023 1.87842 A88 1.88492 -0.00039 -0.00282 0.00000 -0.00282 1.88210 A89 1.86490 0.00024 0.00157 0.00000 0.00157 1.86647 A90 1.97390 -0.00115 -0.00183 0.00000 -0.00184 1.97206 A91 1.85722 -0.00105 -0.00312 0.00000 -0.00312 1.85410 A92 1.90699 0.00024 0.00176 0.00000 0.00177 1.90877 A93 1.92398 0.00225 0.00695 0.00000 0.00695 1.93093 A94 1.87594 0.00064 0.00616 0.00000 0.00616 1.88210 A95 1.92625 -0.00098 -0.01051 0.00000 -0.01050 1.91574 A96 1.95781 0.00432 0.00232 0.00000 0.00232 1.96013 A97 1.92099 0.00041 0.00233 0.00000 0.00233 1.92333 A98 1.95987 -0.00249 -0.00491 0.00000 -0.00490 1.95496 A99 1.88971 -0.00374 -0.00676 0.00000 -0.00676 1.88295 A100 1.87587 0.00048 0.00652 0.00000 0.00652 1.88239 A101 1.85526 0.00075 0.00032 0.00000 0.00031 1.85558 A102 1.95234 -0.00045 0.00370 0.00000 0.00760 1.95994 A103 2.18646 0.00157 0.00324 0.00000 0.00715 2.19360 A104 2.11369 0.00200 0.01154 0.00000 0.01544 2.12913 A105 1.86727 -0.00129 -0.00211 0.00000 -0.00211 1.86515 A106 1.83299 0.00310 0.00813 0.00000 0.00813 1.84112 A107 1.89005 0.00051 0.00263 0.00000 0.00263 1.89268 D1 3.11660 0.00004 -0.01275 0.00000 -0.01276 3.10384 D2 -1.06800 0.00010 -0.01116 0.00000 -0.01117 -1.07918 D3 1.02689 -0.00005 -0.01617 0.00000 -0.01619 1.01071 D4 -1.01839 0.00043 0.00667 0.00000 0.00668 -1.01171 D5 1.08019 0.00049 0.00826 0.00000 0.00827 1.08846 D6 -3.10810 0.00034 0.00325 0.00000 0.00326 -3.10484 D7 1.07220 -0.00022 -0.01539 0.00000 -0.01539 1.05681 D8 -3.11240 -0.00016 -0.01381 0.00000 -0.01380 -3.12620 D9 -1.01751 -0.00031 -0.01882 0.00000 -0.01882 -1.03632 D10 -3.08733 -0.00040 0.00411 0.00000 0.00410 -3.08323 D11 -0.99731 -0.00020 0.00925 0.00000 0.00924 -0.98807 D12 1.08957 -0.00036 -0.00072 0.00000 -0.00073 1.08884 D13 1.00268 0.00073 0.00174 0.00000 0.00171 1.00439 D14 3.09270 0.00094 0.00688 0.00000 0.00685 3.09955 D15 -1.10360 0.00078 -0.00308 0.00000 -0.00313 -1.10673 D16 -1.02656 -0.00033 -0.00982 0.00000 -0.00976 -1.03632 D17 1.06346 -0.00012 -0.00467 0.00000 -0.00462 1.05884 D18 -3.13284 -0.00029 -0.01464 0.00000 -0.01460 3.13575 D19 2.84772 -0.00118 0.07198 0.00000 0.07197 2.91969 D20 -0.37238 -0.00079 0.09305 0.00000 0.09302 -0.27935 D21 -1.27258 -0.00071 0.07451 0.00000 0.07451 -1.19807 D22 1.79051 -0.00032 0.09558 0.00000 0.09556 1.88607 D23 0.74889 -0.00004 0.09818 0.00000 0.09822 0.84711 D24 -2.47122 0.00035 0.11925 0.00000 0.11927 -2.35194 D25 3.03537 0.00003 0.00412 0.00000 0.00410 3.03947 D26 -0.12647 -0.00043 -0.03032 0.00000 -0.03027 -0.15675 D27 -0.02399 -0.00025 -0.01806 0.00000 -0.01809 -0.04208 D28 3.09735 -0.00071 -0.05250 0.00000 -0.05246 3.04489 D29 -3.10098 0.00021 0.02283 0.00000 0.02282 -3.07816 D30 -0.03727 0.00069 0.04386 0.00000 0.04386 0.00659 D31 0.06554 0.00009 -0.01436 0.00000 -0.01436 0.05118 D32 -3.08965 -0.00071 -0.00483 0.00000 -0.00482 -3.09447 D33 -3.05635 0.00053 0.01874 0.00000 0.01876 -3.03759 D34 0.07164 -0.00027 0.02827 0.00000 0.02830 0.09994 D35 -1.08467 -0.00048 0.01384 0.00000 0.01385 -1.07082 D36 2.08424 0.00017 0.03345 0.00000 0.03348 2.11772 D37 2.03557 -0.00094 -0.02197 0.00000 -0.02201 2.01356 D38 -1.07871 -0.00030 -0.00236 0.00000 -0.00237 -1.08108 D39 -0.04214 -0.00047 0.01882 0.00000 0.01884 -0.02330 D40 3.11217 0.00027 0.00991 0.00000 0.00994 3.12210 D41 -2.12388 0.00034 0.01665 0.00000 0.01666 -2.10723 D42 1.05618 0.00048 0.00940 0.00000 0.00940 1.06559 D43 1.00504 -0.00041 0.02554 0.00000 0.02554 1.03058 D44 -2.09808 -0.00027 0.01829 0.00000 0.01829 -2.07979 D45 -0.02746 0.00118 0.00990 0.00000 0.00992 -0.01754 D46 -3.13919 -0.00100 -0.04029 0.00000 -0.04031 3.10369 D47 0.06726 -0.00131 -0.04140 0.00000 -0.04142 0.02583 D48 -3.10421 0.00080 0.00881 0.00000 0.00883 -3.09538 D49 -3.07822 0.00143 -0.00513 0.00000 -0.00523 -3.08345 D50 0.39170 0.00160 -0.07318 0.00000 -0.07311 0.31860 D51 0.09053 -0.00046 -0.05087 0.00000 -0.05095 0.03958 D52 -2.72274 -0.00029 -0.11893 0.00000 -0.11882 -2.84156 D53 0.19768 0.00052 -0.05662 0.00000 -0.05671 0.14097 D54 2.28920 0.00058 -0.05407 0.00000 -0.05416 2.23504 D55 -1.89028 0.00072 -0.05343 0.00000 -0.05351 -1.94379 D56 3.02703 0.00016 0.01050 0.00000 0.01058 3.03761 D57 -1.16463 0.00021 0.01304 0.00000 0.01313 -1.15150 D58 0.93908 0.00036 0.01369 0.00000 0.01378 0.95286 D59 -1.25775 0.00092 0.08104 0.00000 0.08099 -1.17675 D60 0.79716 -0.00120 0.07621 0.00000 0.07616 0.87332 D61 3.05105 0.00169 0.08660 0.00000 0.08655 3.13760 D62 2.19572 0.00037 0.01593 0.00000 0.01598 2.21170 D63 -2.03256 -0.00175 0.01110 0.00000 0.01115 -2.02141 D64 0.22133 0.00114 0.02149 0.00000 0.02154 0.24287 D65 -3.06365 -0.00013 -0.00329 0.00000 -0.00329 -3.06694 D66 -1.00080 0.00000 -0.00543 0.00000 -0.00542 -1.00622 D67 1.13211 -0.00014 -0.00139 0.00000 -0.00140 1.13071 D68 1.15283 0.00159 0.00031 0.00000 0.00031 1.15313 D69 -3.06751 0.00172 -0.00183 0.00000 -0.00182 -3.06933 D70 -0.93459 0.00159 0.00221 0.00000 0.00220 -0.93240 D71 -1.13381 -0.00174 -0.00833 0.00000 -0.00833 -1.14214 D72 0.92903 -0.00161 -0.01046 0.00000 -0.01046 0.91857 D73 3.06195 -0.00174 -0.00643 0.00000 -0.00644 3.05551 D74 -3.12386 0.00008 -0.00114 0.00000 -0.00114 -3.12500 D75 0.03047 0.00002 -0.00288 0.00000 -0.00289 0.02758 D76 -0.01990 -0.00003 0.00595 0.00000 0.00595 -0.01395 D77 3.13442 -0.00009 0.00421 0.00000 0.00421 3.13862 D78 3.11405 -0.00019 0.00147 0.00000 0.00147 3.11552 D79 -0.00078 0.00003 -0.00047 0.00000 -0.00047 -0.00125 D80 0.01041 -0.00003 -0.00565 0.00000 -0.00565 0.00476 D81 -3.10441 0.00019 -0.00759 0.00000 -0.00759 -3.11200 D82 0.01497 0.00003 -0.00261 0.00000 -0.00261 0.01236 D83 -3.12966 0.00001 -0.00216 0.00000 -0.00216 -3.13182 D84 -3.13938 0.00009 -0.00086 0.00000 -0.00086 -3.14024 D85 -0.00082 0.00007 -0.00041 0.00000 -0.00041 -0.00123 D86 -0.00036 0.00002 -0.00117 0.00000 -0.00117 -0.00153 D87 3.13744 0.00002 0.00099 0.00000 0.00099 3.13844 D88 -3.13898 0.00004 -0.00160 0.00000 -0.00160 -3.14059 D89 -0.00118 0.00004 0.00056 0.00000 0.00056 -0.00062 D90 -0.00885 -0.00007 0.00146 0.00000 0.00146 -0.00739 D91 3.12134 -0.00007 0.00317 0.00000 0.00317 3.12451 D92 3.13653 -0.00007 -0.00070 0.00000 -0.00070 3.13583 D93 -0.01647 -0.00006 0.00101 0.00000 0.00101 -0.01546 D94 0.00366 0.00008 0.00203 0.00000 0.00203 0.00568 D95 3.11859 -0.00014 0.00395 0.00000 0.00395 3.12253 D96 -3.12629 0.00007 0.00028 0.00000 0.00028 -3.12601 D97 -0.01135 -0.00015 0.00220 0.00000 0.00219 -0.00916 D98 -3.12680 0.00054 0.02119 0.00000 0.02118 -3.10563 D99 -0.01345 0.00029 0.02016 0.00000 0.02015 0.00670 D100 -0.01286 -0.00013 0.00108 0.00000 0.00109 -0.01177 D101 3.10050 -0.00038 0.00005 0.00000 0.00006 3.10056 D102 -0.98403 -0.00012 0.00154 0.00000 0.00154 -0.98249 D103 -3.11546 -0.00032 -0.00061 0.00000 -0.00061 -3.11607 D104 1.12501 -0.00003 0.00145 0.00000 0.00145 1.12645 D105 2.18417 0.00011 0.00254 0.00000 0.00254 2.18671 D106 0.05274 -0.00009 0.00039 0.00000 0.00039 0.05313 D107 -1.98998 0.00020 0.00245 0.00000 0.00245 -1.98753 D108 3.09833 0.00006 0.01075 0.00000 0.01075 3.10908 D109 -1.06781 -0.00002 0.01057 0.00000 0.01057 -1.05724 D110 0.96416 -0.00014 0.01182 0.00000 0.01182 0.97598 D111 -1.12054 0.00002 0.01308 0.00000 0.01308 -1.10746 D112 0.99651 -0.00006 0.01289 0.00000 0.01289 1.00940 D113 3.02848 -0.00017 0.01415 0.00000 0.01415 3.04263 D114 0.99937 0.00006 0.01255 0.00000 0.01255 1.01192 D115 3.11642 -0.00002 0.01237 0.00000 0.01237 3.12878 D116 -1.13480 -0.00014 0.01362 0.00000 0.01362 -1.12118 D117 -3.13944 0.00034 -0.04407 0.00000 -0.04407 3.09968 D118 1.00481 0.00038 -0.04476 0.00000 -0.04476 0.96006 D119 -1.11216 0.00016 -0.04602 0.00000 -0.04602 -1.15818 D120 -1.12819 0.00006 0.01378 0.00000 0.01378 -1.11441 D121 3.04017 -0.00133 0.00836 0.00000 0.00836 3.04853 D122 0.96045 0.00029 0.02161 0.00000 0.02161 0.98206 D123 3.02710 0.00033 0.01500 0.00000 0.01501 3.04211 D124 0.91228 -0.00106 0.00959 0.00000 0.00959 0.92186 D125 -1.16744 0.00056 0.02283 0.00000 0.02283 -1.14461 D126 1.01940 0.00039 0.01471 0.00000 0.01471 1.03411 D127 -1.09542 -0.00100 0.00929 0.00000 0.00929 -1.08613 D128 3.10804 0.00063 0.02254 0.00000 0.02254 3.13058 D129 -3.08475 0.00094 0.01624 0.00000 0.01624 -3.06851 D130 -0.97956 -0.00065 0.01082 0.00000 0.01082 -0.96874 D131 1.08354 -0.00102 0.00964 0.00000 0.00964 1.09318 D132 -1.00811 0.00039 0.01587 0.00000 0.01587 -0.99224 D133 1.09708 -0.00119 0.01045 0.00000 0.01045 1.10753 D134 -3.12300 -0.00156 0.00927 0.00000 0.00927 -3.11373 D135 1.09206 0.00091 0.01095 0.00000 0.01095 1.10300 D136 -3.08594 -0.00068 0.00553 0.00000 0.00552 -3.08041 D137 -1.02284 -0.00105 0.00435 0.00000 0.00434 -1.01849 D138 -3.06726 -0.00026 0.01165 0.00000 0.01166 -3.05561 D139 1.06945 0.00048 0.01176 0.00000 0.01177 1.08122 D140 -1.00017 -0.00110 0.00644 0.00000 0.00642 -0.99375 D141 -3.13464 0.00711 0.09183 0.00000 0.09188 -3.04276 D142 0.26986 -0.00628 -0.13714 0.00000 -0.13718 0.13268 D143 1.02535 0.00639 0.09204 0.00000 0.09208 1.11743 D144 -1.85334 -0.00700 -0.13693 0.00000 -0.13697 -1.99031 D145 -0.97211 0.00713 0.09177 0.00000 0.09181 -0.88030 D146 2.43239 -0.00627 -0.13720 0.00000 -0.13725 2.29514 D147 -2.99474 -0.00645 -0.10860 0.00000 -0.10835 -3.10309 D148 -0.10355 0.00626 0.10990 0.00000 0.10965 0.00609 Item Value Threshold Converged? Maximum Force 0.019165 0.000450 NO RMS Force 0.002198 0.000300 NO Maximum Displacement 0.513065 0.001800 NO RMS Displacement 0.108743 0.001200 NO Predicted change in Energy=-9.097006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.453349 -3.268120 -0.204056 2 6 0 -1.296096 -4.509578 0.122574 3 1 0 -1.695810 -4.467651 1.139556 4 1 0 -2.143462 -4.609295 -0.562918 5 1 0 -0.673417 -5.407088 0.032729 6 6 0 0.137047 -3.384752 -1.620742 7 1 0 0.791756 -2.544269 -1.866236 8 1 0 0.725140 -4.305258 -1.704735 9 1 0 -0.663294 -3.426603 -2.369569 10 6 0 -1.227507 -1.957798 -0.055000 11 6 0 -0.581981 -0.697622 -0.048582 12 6 0 -1.434927 0.425525 -0.032585 13 7 0 -2.766046 0.318393 0.033682 14 6 0 -3.268875 -0.920617 0.057460 15 7 0 -2.560209 -2.052925 0.001892 16 7 0 -4.652954 -1.041998 0.173450 17 6 0 -5.294937 -2.364773 0.281424 18 1 0 -4.497651 -3.095745 0.395651 19 1 0 -5.960991 -2.391463 1.145512 20 1 0 -5.873962 -2.591282 -0.617187 21 16 0 -5.717578 0.277543 -0.178258 22 6 0 -5.403654 1.505471 1.102468 23 1 0 -6.130843 2.301922 0.923232 24 1 0 -5.579982 1.044997 2.075818 25 1 0 -4.383751 1.867340 0.995470 26 8 0 -5.391335 0.850501 -1.471999 27 8 0 -7.044348 -0.272547 0.062360 28 6 0 -0.906826 1.822747 -0.083808 29 6 0 -1.190762 2.720178 0.954443 30 6 0 -0.723893 4.032450 0.915130 31 6 0 0.020146 4.442548 -0.185227 32 6 0 0.309897 3.583431 -1.238677 33 6 0 -0.155500 2.270936 -1.178580 34 1 0 0.049213 1.594846 -2.004067 35 1 0 0.880377 3.947497 -2.086753 36 9 0 0.472648 5.711978 -0.232911 37 1 0 -0.928766 4.734975 1.716256 38 1 0 -1.774614 2.383669 1.806050 39 6 0 0.896407 -0.527681 0.009956 40 6 0 1.651164 -0.957535 1.025984 41 6 0 3.148335 -0.773298 1.157908 42 6 0 3.919902 -1.343549 -0.044086 43 6 0 5.441089 -1.158754 -0.011447 44 6 0 5.867599 0.317203 -0.055424 45 6 0 7.370514 0.478948 -0.124730 46 8 0 7.750312 1.769128 -0.040322 47 1 0 8.722815 1.784565 -0.128600 48 8 0 8.174761 -0.420972 -0.275894 49 1 0 5.434290 0.811058 -0.935446 50 1 0 5.509235 0.874989 0.818707 51 8 0 5.949605 -1.859426 -1.134190 52 1 0 6.919204 -1.802606 -1.058999 53 1 0 5.843992 -1.600010 0.918360 54 1 0 3.717689 -2.417952 -0.113060 55 1 0 3.545793 -0.887792 -0.969305 56 8 0 3.503445 -1.425995 2.380352 57 1 0 4.463831 -1.368038 2.490849 58 1 0 3.355399 0.308107 1.245215 59 1 0 1.194808 -1.469673 1.871702 60 1 0 1.369338 0.016299 -0.807268 61 1 0 0.383268 -3.235996 0.505299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1735206 0.0555436 0.0445694 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3616.6243645691 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.37D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000366 0.000117 -0.001526 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001070 -0.000254 0.003102 Ang= -0.38 deg. 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(RB3LYP) = -1968.74782537 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003833523 -0.002649955 0.000285187 2 6 -0.000019513 0.000818021 -0.000837823 3 1 0.000804866 -0.000338952 0.000099446 4 1 -0.000100441 -0.000161611 -0.000345841 5 1 0.000385620 -0.000123343 -0.000189304 6 6 -0.001290351 0.001433624 0.000802796 7 1 -0.000170819 0.000141969 -0.000744939 8 1 -0.000180117 0.000016930 -0.000014215 9 1 -0.000045070 0.000005025 -0.000366683 10 6 -0.001943978 0.000140845 0.000104497 11 6 0.000303312 -0.001321116 -0.001771583 12 6 -0.003599400 0.001090813 -0.000657683 13 7 0.002125333 -0.000251522 0.000529303 14 6 -0.000208428 0.000109107 -0.000721729 15 7 -0.002477957 -0.000127637 0.000757221 16 7 0.003792197 -0.000852847 0.000438662 17 6 -0.000169838 0.000964564 -0.000063688 18 1 0.000213030 0.000177477 -0.000048319 19 1 0.000379999 0.000519274 -0.000274658 20 1 -0.000193252 -0.000525294 0.000498478 21 16 0.001261889 -0.004927006 -0.004110311 22 6 -0.000328674 -0.000747814 0.000511908 23 1 -0.000150766 -0.000123724 0.000238425 24 1 -0.000056353 -0.000314014 -0.000236133 25 1 -0.000165811 -0.000420833 -0.000132718 26 8 -0.008721444 0.005746970 -0.002735164 27 8 0.006414462 0.000709709 0.007413983 28 6 0.000785064 -0.000823657 0.000192859 29 6 0.000214446 0.000279715 0.000094784 30 6 0.000160379 0.000128571 -0.000327566 31 6 0.000070170 -0.000097381 0.000139771 32 6 -0.000277965 0.000290596 -0.000157310 33 6 -0.000232620 -0.000189976 -0.000163044 34 1 0.000225586 0.000412626 -0.000139499 35 1 -0.000009678 0.000026866 0.000030260 36 9 -0.000026909 -0.000006358 -0.000042842 37 1 0.000003043 -0.000009777 -0.000003015 38 1 -0.000102271 0.000072602 0.000151640 39 6 0.000359295 0.000421419 0.001540793 40 6 -0.000111495 -0.000932370 -0.000470587 41 6 0.000401272 0.000328426 -0.000140033 42 6 -0.000471743 0.000157426 -0.000077339 43 6 -0.000133430 0.000424356 0.000785601 44 6 0.001345576 -0.000635333 -0.001715403 45 6 -0.002661508 0.003607565 0.000099431 46 8 0.001931766 0.000206883 -0.001111338 47 1 0.000107963 -0.000258122 0.000505260 48 8 -0.000226964 -0.002544213 0.000663589 49 1 -0.000678274 -0.000393507 0.000066519 50 1 0.000006100 0.000435783 -0.000125647 51 8 0.000908658 -0.000604993 0.000538439 52 1 -0.000682455 0.000020023 -0.000092949 53 1 -0.000350616 -0.000215520 0.000420163 54 1 -0.000013522 -0.000070504 -0.000107593 55 1 0.000135030 0.000056963 0.000080485 56 8 0.000025845 0.000011955 0.000995752 57 1 0.000251206 0.000033589 -0.000670083 58 1 -0.000099144 -0.000294944 0.000073571 59 1 0.000066650 0.000113573 -0.000488357 60 1 0.000609930 -0.000254691 0.000211225 61 1 -0.001221401 0.001313748 0.000813348 ------------------------------------------------------------------- Cartesian Forces: Max 0.008721444 RMS 0.001467430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010691329 RMS 0.001042686 Search for a local minimum. Step number 9 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00231 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.00239 Eigenvalues --- 0.00256 0.00316 0.00348 0.00369 0.00371 Eigenvalues --- 0.00378 0.00482 0.00504 0.00797 0.01007 Eigenvalues --- 0.01115 0.01261 0.01291 0.01371 0.01500 Eigenvalues --- 0.01549 0.01758 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01786 Eigenvalues --- 0.01896 0.03163 0.03255 0.03708 0.03793 Eigenvalues --- 0.04164 0.04658 0.04725 0.04734 0.04880 Eigenvalues --- 0.04935 0.05032 0.05134 0.05292 0.05331 Eigenvalues --- 0.05396 0.05574 0.05584 0.06023 0.06445 Eigenvalues --- 0.07066 0.07126 0.07441 0.07923 0.07967 Eigenvalues --- 0.08783 0.08893 0.09326 0.12327 0.12523 Eigenvalues --- 0.12828 0.14726 0.15884 0.15974 0.15993 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16014 Eigenvalues --- 0.16039 0.16254 0.16662 0.17203 0.17701 Eigenvalues --- 0.18297 0.18935 0.19523 0.19659 0.21694 Eigenvalues --- 0.21896 0.21998 0.22001 0.22140 0.22662 Eigenvalues --- 0.22993 0.23461 0.23986 0.24525 0.24675 Eigenvalues --- 0.24804 0.24938 0.24974 0.24987 0.24990 Eigenvalues --- 0.25000 0.25078 0.25098 0.25965 0.26845 Eigenvalues --- 0.27210 0.28277 0.28380 0.28509 0.28517 Eigenvalues --- 0.28519 0.28519 0.28519 0.28558 0.28574 Eigenvalues --- 0.28684 0.30323 0.30481 0.30866 0.32327 Eigenvalues --- 0.32373 0.32945 0.33656 0.34206 0.34637 Eigenvalues --- 0.34731 0.34762 0.34804 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34833 0.34857 0.36216 0.38302 Eigenvalues --- 0.38593 0.38909 0.39368 0.39857 0.39875 Eigenvalues --- 0.40270 0.41601 0.41739 0.41783 0.41788 Eigenvalues --- 0.41790 0.41790 0.44354 0.46509 0.53887 Eigenvalues --- 0.64642 0.75367 RFO step: Lambda=-3.06576673D-03 EMin= 2.01605837D-03 Quartic linear search produced a step of -0.00559. Iteration 1 RMS(Cart)= 0.14720848 RMS(Int)= 0.00501216 Iteration 2 RMS(Cart)= 0.00986097 RMS(Int)= 0.00027459 Iteration 3 RMS(Cart)= 0.00005513 RMS(Int)= 0.00027361 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90190 -0.00075 0.00002 -0.00725 -0.00724 2.89466 R2 2.90869 0.00203 0.00000 0.00578 0.00579 2.91447 R3 2.88979 -0.00161 0.00003 -0.01684 -0.01681 2.87297 R4 2.07366 -0.00153 0.00001 -0.00777 -0.00776 2.06591 R5 2.06645 0.00085 -0.00001 0.00467 0.00466 2.07111 R6 2.06825 -0.00035 0.00000 -0.00145 -0.00145 2.06681 R7 2.07123 -0.00019 0.00000 -0.00072 -0.00072 2.07051 R8 2.06605 0.00075 0.00000 0.00497 0.00497 2.07102 R9 2.07030 0.00008 0.00000 0.00039 0.00039 2.07069 R10 2.07271 -0.00022 0.00000 -0.00051 -0.00051 2.07220 R11 2.67567 0.00060 -0.00002 0.00345 0.00321 2.67888 R12 2.52714 0.00026 0.00002 -0.00406 -0.00417 2.52297 R13 2.66527 0.00074 0.00000 0.00204 0.00197 2.66724 R14 2.81432 -0.00084 -0.00001 -0.00107 -0.00108 2.81325 R15 2.52669 0.00203 0.00001 0.00265 0.00278 2.52947 R16 2.82433 0.00015 0.00000 -0.00053 -0.00053 2.82380 R17 2.52725 0.00019 0.00002 -0.00402 -0.00378 2.52347 R18 2.52646 0.00075 0.00001 0.00008 0.00021 2.52666 R19 2.63470 0.00251 0.00000 0.00894 0.00894 2.64364 R20 2.78601 -0.00021 0.00001 -0.00255 -0.00254 2.78347 R21 3.27218 -0.00091 -0.00002 0.00056 0.00054 3.27273 R22 2.05540 -0.00026 0.00000 -0.00072 -0.00072 2.05468 R23 2.06230 0.00027 0.00000 0.00129 0.00129 2.06359 R24 2.06498 0.00005 0.00000 0.00018 0.00018 2.06516 R25 3.40498 -0.00048 0.00000 -0.00193 -0.00193 3.40305 R26 2.74400 0.01069 0.00003 0.02611 0.02614 2.77014 R27 2.75201 0.00976 0.00004 0.02053 0.02057 2.77258 R28 2.06600 -0.00022 0.00000 -0.00003 -0.00003 2.06597 R29 2.06191 0.00014 0.00000 0.00000 0.00000 2.06191 R30 2.05503 0.00032 0.00000 0.00115 0.00115 2.05617 R31 2.64829 0.00017 0.00000 0.00019 0.00020 2.64849 R32 2.64824 0.00042 0.00000 0.00125 0.00126 2.64950 R33 2.63315 0.00026 0.00001 -0.00115 -0.00115 2.63200 R34 2.05221 -0.00007 0.00000 -0.00044 -0.00044 2.05177 R35 2.62703 0.00005 0.00001 -0.00164 -0.00164 2.62539 R36 2.05043 0.00001 0.00000 0.00019 0.00019 2.05063 R37 2.62651 0.00010 0.00001 -0.00165 -0.00164 2.62487 R38 2.54832 0.00004 0.00000 -0.00113 -0.00112 2.54720 R39 2.63402 0.00021 0.00001 -0.00102 -0.00101 2.63301 R40 2.05035 0.00001 0.00000 0.00019 0.00019 2.05055 R41 2.05314 -0.00027 0.00000 -0.00132 -0.00132 2.05183 R42 2.52598 0.00070 0.00000 0.00103 0.00103 2.52701 R43 2.05922 -0.00068 0.00000 -0.00258 -0.00258 2.05664 R44 2.86147 -0.00015 0.00000 0.00004 0.00004 2.86150 R45 2.05779 -0.00018 0.00000 -0.00023 -0.00024 2.05756 R46 2.90630 0.00073 0.00000 0.00255 0.00255 2.90886 R47 2.70335 0.00007 0.00000 -0.00056 -0.00056 2.70280 R48 2.08722 -0.00020 0.00000 -0.00062 -0.00062 2.08660 R49 2.89642 0.00022 0.00000 -0.00038 -0.00038 2.89604 R50 2.07008 -0.00007 0.00000 -0.00014 -0.00014 2.06994 R51 2.07328 0.00001 0.00000 0.00063 0.00063 2.07391 R52 2.90446 0.00165 0.00000 0.00621 0.00621 2.91067 R53 2.67920 0.00000 0.00001 -0.00172 -0.00171 2.67750 R54 2.08862 0.00004 0.00000 0.00009 0.00009 2.08871 R55 2.85950 0.00000 0.00000 -0.00089 -0.00089 2.85861 R56 2.07533 -0.00018 0.00000 0.00066 0.00066 2.07599 R57 2.07324 0.00007 0.00000 -0.00026 -0.00026 2.07299 R58 2.54653 0.00056 0.00001 -0.00107 -0.00106 2.54547 R59 2.29858 0.00217 0.00001 0.00135 0.00136 2.29993 R60 1.84555 -0.00020 0.00001 -0.00299 -0.00298 1.84257 R61 1.84091 0.00044 0.00000 0.00055 0.00056 1.84147 R62 1.83012 0.00024 0.00001 -0.00102 -0.00102 1.82910 A1 1.92305 0.00208 -0.00002 0.02187 0.02182 1.94487 A2 1.97595 -0.00091 -0.00002 0.00064 0.00076 1.97672 A3 1.88029 -0.00025 -0.00004 0.01364 0.01360 1.89389 A4 1.92711 -0.00137 0.00006 -0.03443 -0.03439 1.89272 A5 1.88048 -0.00051 0.00004 -0.01476 -0.01492 1.86556 A6 1.87326 0.00097 -0.00002 0.01315 0.01273 1.88599 A7 1.94703 0.00028 0.00002 -0.00196 -0.00194 1.94509 A8 1.94478 -0.00029 -0.00001 0.00275 0.00273 1.94751 A9 1.91005 0.00013 -0.00001 0.00219 0.00218 1.91223 A10 1.87861 0.00000 0.00000 -0.00094 -0.00094 1.87767 A11 1.89156 -0.00027 0.00000 -0.00358 -0.00358 1.88799 A12 1.89009 0.00015 0.00000 0.00141 0.00139 1.89149 A13 1.95855 -0.00040 0.00003 -0.01378 -0.01375 1.94480 A14 1.91785 0.00031 -0.00001 0.00484 0.00480 1.92266 A15 1.92984 0.00014 -0.00002 0.00627 0.00623 1.93607 A16 1.88310 0.00000 0.00000 0.00070 0.00070 1.88380 A17 1.88914 -0.00001 0.00000 -0.00188 -0.00187 1.88727 A18 1.88314 -0.00004 -0.00001 0.00429 0.00423 1.88737 A19 2.13206 0.00135 0.00001 -0.00592 -0.00577 2.12629 A20 2.03499 -0.00231 0.00000 -0.00338 -0.00322 2.03177 A21 2.11467 0.00096 -0.00001 0.00888 0.00855 2.12322 A22 2.01871 -0.00069 0.00001 -0.00587 -0.00628 2.01243 A23 2.15834 -0.00019 0.00000 -0.01042 -0.01042 2.14791 A24 2.10484 0.00089 -0.00002 0.01778 0.01777 2.12261 A25 2.13983 -0.00051 0.00000 -0.00513 -0.00584 2.13399 A26 2.12985 0.00167 -0.00001 0.01215 0.01129 2.14114 A27 2.01349 -0.00117 0.00001 -0.00727 -0.00805 2.00544 A28 2.03692 0.00102 -0.00001 0.00684 0.00734 2.04426 A29 2.19520 -0.00106 -0.00001 -0.00211 -0.00382 2.19138 A30 2.04360 -0.00110 0.00000 -0.00477 -0.00693 2.03667 A31 2.04421 0.00218 0.00000 0.00890 0.00670 2.05091 A32 2.05982 0.00026 0.00001 -0.00477 -0.00477 2.05505 A33 2.11354 0.00266 0.00000 0.00874 0.00751 2.12105 A34 2.12600 -0.00270 0.00004 -0.02636 -0.02705 2.09895 A35 2.01626 -0.00005 -0.00001 -0.00042 -0.00147 2.01479 A36 1.86657 0.00000 -0.00001 0.00073 0.00070 1.86727 A37 1.92378 -0.00085 0.00002 -0.01119 -0.01116 1.91262 A38 1.93531 0.00103 -0.00002 0.01186 0.01185 1.94716 A39 1.92601 0.00031 0.00000 0.00174 0.00172 1.92773 A40 1.91290 -0.00040 0.00000 -0.00262 -0.00264 1.91027 A41 1.89932 -0.00008 0.00000 -0.00045 -0.00042 1.89891 A42 1.84194 -0.00336 0.00001 -0.02278 -0.02278 1.81917 A43 1.92146 0.00044 -0.00001 -0.00074 -0.00074 1.92072 A44 1.81186 0.00016 -0.00001 -0.00174 -0.00169 1.81017 A45 1.90207 0.00064 -0.00001 0.00618 0.00605 1.90812 A46 1.87413 0.00097 -0.00001 0.00898 0.00888 1.88301 A47 2.09549 0.00053 0.00003 0.00561 0.00555 2.10104 A48 1.83801 -0.00028 -0.00003 0.00684 0.00682 1.84483 A49 1.89475 0.00028 0.00002 -0.00314 -0.00313 1.89161 A50 1.89677 -0.00008 0.00002 -0.00640 -0.00639 1.89039 A51 1.92431 0.00011 0.00000 0.00107 0.00107 1.92538 A52 1.94472 0.00023 0.00000 0.00202 0.00203 1.94675 A53 1.96034 -0.00026 -0.00001 -0.00025 -0.00029 1.96005 A54 2.09634 -0.00052 0.00000 -0.00165 -0.00174 2.09460 A55 2.11204 0.00079 0.00000 0.00304 0.00294 2.11498 A56 2.07440 -0.00027 0.00000 -0.00204 -0.00210 2.07230 A57 2.11099 0.00019 0.00000 0.00116 0.00116 2.11215 A58 2.08457 -0.00026 0.00000 -0.00206 -0.00206 2.08250 A59 2.08758 0.00006 0.00000 0.00088 0.00088 2.08846 A60 2.07086 -0.00009 0.00000 -0.00056 -0.00057 2.07029 A61 2.12430 0.00004 0.00000 0.00053 0.00053 2.12483 A62 2.08802 0.00005 0.00000 0.00003 0.00004 2.08806 A63 2.12841 0.00011 0.00000 0.00093 0.00091 2.12932 A64 2.07748 -0.00004 0.00000 -0.00045 -0.00045 2.07704 A65 2.07729 -0.00008 0.00000 -0.00049 -0.00049 2.07681 A66 2.07117 -0.00007 0.00000 -0.00033 -0.00033 2.07083 A67 2.08821 0.00006 0.00000 0.00025 0.00025 2.08847 A68 2.12376 0.00001 0.00000 0.00005 0.00005 2.12381 A69 2.11045 0.00013 0.00000 0.00068 0.00068 2.11113 A70 2.08926 0.00008 0.00000 0.00107 0.00104 2.09030 A71 2.08321 -0.00022 0.00000 -0.00201 -0.00203 2.08117 A72 2.15760 0.00138 -0.00001 0.00980 0.00979 2.16739 A73 2.04690 -0.00074 -0.00001 -0.00178 -0.00179 2.04511 A74 2.07776 -0.00065 0.00002 -0.00784 -0.00783 2.06993 A75 2.19615 -0.00019 0.00000 -0.00193 -0.00194 2.19420 A76 2.10011 0.00024 0.00000 0.00302 0.00300 2.10311 A77 1.98660 -0.00005 0.00000 -0.00136 -0.00137 1.98522 A78 1.96365 0.00018 0.00000 0.00075 0.00074 1.96440 A79 1.83835 -0.00042 0.00000 -0.00538 -0.00537 1.83298 A80 1.88743 0.00001 0.00000 0.00115 0.00114 1.88858 A81 1.95428 0.00027 0.00000 0.00129 0.00129 1.95557 A82 1.90790 -0.00004 0.00000 0.00156 0.00156 1.90947 A83 1.90989 -0.00002 -0.00001 0.00045 0.00044 1.91033 A84 2.02257 0.00051 0.00001 0.00110 0.00111 2.02368 A85 1.89681 -0.00026 -0.00001 -0.00153 -0.00154 1.89527 A86 1.91133 -0.00010 0.00000 0.00048 0.00048 1.91181 A87 1.87842 -0.00016 0.00000 -0.00155 -0.00155 1.87688 A88 1.88210 -0.00009 -0.00001 0.00355 0.00354 1.88564 A89 1.86647 0.00009 0.00000 -0.00238 -0.00238 1.86410 A90 1.97206 -0.00021 -0.00001 0.00237 0.00236 1.97442 A91 1.85410 -0.00025 -0.00001 0.00037 0.00036 1.85445 A92 1.90877 -0.00002 0.00000 -0.00286 -0.00286 1.90591 A93 1.93093 0.00060 0.00002 -0.00058 -0.00056 1.93037 A94 1.88210 0.00019 0.00002 -0.00066 -0.00064 1.88146 A95 1.91574 -0.00033 -0.00003 0.00137 0.00134 1.91708 A96 1.96013 0.00122 0.00001 0.00300 0.00301 1.96314 A97 1.92333 -0.00031 0.00001 -0.00407 -0.00407 1.91926 A98 1.95496 -0.00016 -0.00001 0.00661 0.00660 1.96157 A99 1.88295 -0.00058 -0.00002 0.00350 0.00348 1.88643 A100 1.88239 -0.00047 0.00002 -0.00883 -0.00881 1.87358 A101 1.85558 0.00022 0.00000 -0.00052 -0.00051 1.85506 A102 1.95994 -0.00119 -0.00001 -0.00278 -0.00342 1.95653 A103 2.19360 0.00014 -0.00001 0.00336 0.00272 2.19632 A104 2.12913 0.00110 0.00001 0.00137 0.00075 2.12989 A105 1.86515 -0.00097 -0.00001 -0.00766 -0.00766 1.85749 A106 1.84112 0.00087 0.00002 -0.00220 -0.00218 1.83894 A107 1.89268 0.00001 0.00001 -0.00258 -0.00258 1.89011 D1 3.10384 0.00048 -0.00004 0.02681 0.02687 3.13071 D2 -1.07918 0.00047 -0.00003 0.02616 0.02622 -1.05296 D3 1.01071 0.00056 -0.00005 0.03108 0.03113 1.04183 D4 -1.01171 -0.00039 0.00002 -0.00113 -0.00111 -1.01282 D5 1.08846 -0.00040 0.00002 -0.00179 -0.00176 1.08670 D6 -3.10484 -0.00031 0.00001 0.00313 0.00315 -3.10169 D7 1.05681 0.00009 -0.00004 0.02460 0.02447 1.08128 D8 -3.12620 0.00009 -0.00004 0.02395 0.02381 -3.10239 D9 -1.03632 0.00018 -0.00005 0.02887 0.02872 -1.00760 D10 -3.08323 -0.00039 0.00001 -0.00167 -0.00166 -3.08489 D11 -0.98807 -0.00044 0.00003 -0.00651 -0.00650 -0.99457 D12 1.08884 -0.00020 0.00000 0.00573 0.00575 1.09459 D13 1.00439 0.00026 0.00001 0.00651 0.00671 1.01110 D14 3.09955 0.00021 0.00002 0.00167 0.00188 3.10143 D15 -1.10673 0.00045 -0.00001 0.01392 0.01412 -1.09260 D16 -1.03632 0.00015 -0.00003 0.01816 0.01793 -1.01839 D17 1.05884 0.00010 -0.00001 0.01332 0.01309 1.07193 D18 3.13575 0.00034 -0.00004 0.02557 0.02534 -3.12210 D19 2.91969 -0.00101 0.00020 -0.08318 -0.08302 2.83668 D20 -0.27935 -0.00093 0.00026 -0.09107 -0.09079 -0.37014 D21 -1.19807 0.00000 0.00021 -0.08042 -0.08010 -1.27817 D22 1.88607 0.00009 0.00027 -0.08831 -0.08787 1.79820 D23 0.84711 -0.00079 0.00028 -0.10914 -0.10903 0.73808 D24 -2.35194 -0.00071 0.00033 -0.11703 -0.11680 -2.46874 D25 3.03947 -0.00010 0.00001 -0.00280 -0.00275 3.03673 D26 -0.15675 0.00000 -0.00009 0.02921 0.02881 -0.12793 D27 -0.04208 -0.00008 -0.00005 0.00587 0.00584 -0.03623 D28 3.04489 0.00001 -0.00015 0.03788 0.03740 3.08229 D29 -3.07816 -0.00039 0.00006 -0.05054 -0.05066 -3.12882 D30 0.00659 -0.00029 0.00012 -0.05887 -0.05892 -0.05233 D31 0.05118 0.00047 -0.00004 0.04880 0.04871 0.09989 D32 -3.09447 -0.00047 -0.00001 -0.02852 -0.02873 -3.12320 D33 -3.03759 0.00041 0.00005 0.01877 0.01859 -3.01900 D34 0.09994 -0.00053 0.00008 -0.05856 -0.05885 0.04110 D35 -1.07082 -0.00046 0.00004 -0.06668 -0.06666 -1.13749 D36 2.11772 -0.00022 0.00009 -0.07095 -0.07089 2.04683 D37 2.01356 -0.00041 -0.00006 -0.03392 -0.03395 1.97962 D38 -1.08108 -0.00018 -0.00001 -0.03819 -0.03817 -1.11925 D39 -0.02330 -0.00051 0.00005 -0.04660 -0.04664 -0.06994 D40 3.12210 0.00037 0.00003 0.02590 0.02516 -3.13592 D41 -2.10723 0.00035 0.00005 0.03685 0.03694 -2.07029 D42 1.06559 0.00061 0.00003 0.06137 0.06146 1.12705 D43 1.03058 -0.00053 0.00007 -0.03524 -0.03523 0.99535 D44 -2.07979 -0.00027 0.00005 -0.01072 -0.01072 -2.09051 D45 -0.01754 0.00011 0.00003 -0.01231 -0.01228 -0.02982 D46 3.10369 0.00087 -0.00011 0.11026 0.10955 -3.06994 D47 0.02583 0.00029 -0.00012 0.06522 0.06506 0.09089 D48 -3.09538 -0.00043 0.00002 -0.05725 -0.05753 3.13027 D49 -3.08345 -0.00007 -0.00001 0.00876 0.00885 -3.07460 D50 0.31860 0.00032 -0.00021 0.09301 0.09259 0.41118 D51 0.03958 0.00058 -0.00014 0.12038 0.12046 0.16004 D52 -2.84156 0.00097 -0.00033 0.20463 0.20420 -2.63737 D53 0.14097 0.00077 -0.00016 0.10950 0.10976 0.25072 D54 2.23504 0.00066 -0.00015 0.10572 0.10600 2.34104 D55 -1.94379 0.00067 -0.00015 0.10552 0.10576 -1.83803 D56 3.03761 0.00000 0.00003 0.02645 0.02607 3.06369 D57 -1.15150 -0.00011 0.00004 0.02267 0.02231 -1.12918 D58 0.95286 -0.00011 0.00004 0.02247 0.02207 0.97493 D59 -1.17675 0.00003 0.00023 -0.08920 -0.08857 -1.26532 D60 0.87332 -0.00086 0.00021 -0.09498 -0.09433 0.77899 D61 3.13760 0.00018 0.00024 -0.08970 -0.08909 3.04851 D62 2.21170 -0.00001 0.00004 -0.01092 -0.01127 2.20042 D63 -2.02141 -0.00090 0.00003 -0.01670 -0.01704 -2.03845 D64 0.24287 0.00014 0.00006 -0.01142 -0.01179 0.23107 D65 -3.06694 -0.00004 -0.00001 0.00134 0.00135 -3.06559 D66 -1.00622 0.00008 -0.00002 0.00465 0.00464 -1.00158 D67 1.13071 -0.00012 0.00000 -0.00150 -0.00148 1.12923 D68 1.15313 0.00093 0.00000 0.01141 0.01144 1.16457 D69 -3.06933 0.00105 -0.00001 0.01472 0.01473 -3.05460 D70 -0.93240 0.00085 0.00001 0.00856 0.00861 -0.92379 D71 -1.14214 -0.00092 -0.00002 -0.00685 -0.00692 -1.14907 D72 0.91857 -0.00080 -0.00003 -0.00354 -0.00362 0.91495 D73 3.05551 -0.00100 -0.00002 -0.00970 -0.00975 3.04576 D74 -3.12500 0.00009 0.00000 0.00889 0.00885 -3.11615 D75 0.02758 0.00009 -0.00001 0.01089 0.01085 0.03843 D76 -0.01395 -0.00014 0.00002 -0.01501 -0.01498 -0.02894 D77 3.13862 -0.00014 0.00001 -0.01301 -0.01298 3.12564 D78 3.11552 -0.00017 0.00000 -0.01210 -0.01212 3.10340 D79 -0.00125 0.00004 0.00000 0.00013 0.00012 -0.00113 D80 0.00476 0.00009 -0.00002 0.01212 0.01209 0.01685 D81 -3.11200 0.00030 -0.00002 0.02434 0.02432 -3.08768 D82 0.01236 0.00008 -0.00001 0.00717 0.00717 0.01953 D83 -3.13182 0.00005 -0.00001 0.00498 0.00498 -3.12684 D84 -3.14024 0.00007 0.00000 0.00515 0.00514 -3.13510 D85 -0.00123 0.00005 0.00000 0.00295 0.00295 0.00172 D86 -0.00153 0.00005 0.00000 0.00390 0.00391 0.00238 D87 3.13844 -0.00002 0.00000 -0.00214 -0.00214 3.13630 D88 -3.14059 0.00007 0.00000 0.00605 0.00605 -3.13454 D89 -0.00062 0.00001 0.00000 0.00001 0.00001 -0.00062 D90 -0.00739 -0.00009 0.00000 -0.00670 -0.00670 -0.01409 D91 3.12451 -0.00012 0.00001 -0.00966 -0.00965 3.11486 D92 3.13583 -0.00003 0.00000 -0.00066 -0.00065 3.13517 D93 -0.01546 -0.00005 0.00000 -0.00361 -0.00361 -0.01907 D94 0.00568 0.00002 0.00001 -0.00150 -0.00150 0.00418 D95 3.12253 -0.00018 0.00001 -0.01364 -0.01363 3.10890 D96 -3.12601 0.00005 0.00000 0.00152 0.00151 -3.12450 D97 -0.00916 -0.00016 0.00001 -0.01062 -0.01062 -0.01978 D98 -3.10563 0.00004 0.00006 -0.00968 -0.00961 -3.11524 D99 0.00670 -0.00016 0.00006 -0.02145 -0.02140 -0.01470 D100 -0.01177 -0.00019 0.00000 -0.00518 -0.00517 -0.01694 D101 3.10056 -0.00040 0.00000 -0.01695 -0.01696 3.08360 D102 -0.98249 -0.00007 0.00000 -0.00932 -0.00931 -0.99180 D103 -3.11607 -0.00023 0.00000 -0.00778 -0.00777 -3.12385 D104 1.12645 0.00000 0.00000 -0.00611 -0.00610 1.12035 D105 2.18671 0.00011 0.00001 0.00172 0.00172 2.18844 D106 0.05313 -0.00004 0.00000 0.00326 0.00326 0.05639 D107 -1.98753 0.00019 0.00001 0.00493 0.00493 -1.98260 D108 3.10908 0.00011 0.00003 -0.01152 -0.01149 3.09760 D109 -1.05724 0.00005 0.00003 -0.01397 -0.01394 -1.07118 D110 0.97598 -0.00005 0.00003 -0.01742 -0.01738 0.95860 D111 -1.10746 -0.00012 0.00004 -0.01700 -0.01696 -1.12442 D112 1.00940 -0.00018 0.00004 -0.01945 -0.01941 0.98999 D113 3.04263 -0.00028 0.00004 -0.02290 -0.02286 3.01977 D114 1.01192 0.00001 0.00004 -0.01451 -0.01448 0.99744 D115 3.12878 -0.00005 0.00003 -0.01696 -0.01693 3.11185 D116 -1.12118 -0.00016 0.00004 -0.02041 -0.02037 -1.14155 D117 3.09968 0.00050 -0.00012 0.07592 0.07580 -3.10771 D118 0.96006 0.00039 -0.00013 0.07777 0.07765 1.03770 D119 -1.15818 0.00028 -0.00013 0.07464 0.07451 -1.08367 D120 -1.11441 -0.00010 0.00004 -0.02677 -0.02673 -1.14114 D121 3.04853 -0.00054 0.00002 -0.02772 -0.02770 3.02083 D122 0.98206 0.00000 0.00006 -0.02805 -0.02799 0.95407 D123 3.04211 0.00003 0.00004 -0.02433 -0.02429 3.01782 D124 0.92186 -0.00042 0.00003 -0.02529 -0.02526 0.89660 D125 -1.14461 0.00012 0.00006 -0.02561 -0.02555 -1.17016 D126 1.03411 0.00005 0.00004 -0.02256 -0.02251 1.01160 D127 -1.08613 -0.00040 0.00003 -0.02351 -0.02348 -1.10962 D128 3.13058 0.00015 0.00006 -0.02384 -0.02377 3.10681 D129 -3.06851 -0.00010 0.00005 -0.05408 -0.05403 -3.12254 D130 -0.96874 -0.00024 0.00003 -0.05045 -0.05042 -1.01916 D131 1.09318 -0.00026 0.00003 -0.04959 -0.04956 1.04362 D132 -0.99224 -0.00014 0.00004 -0.05244 -0.05239 -1.04463 D133 1.10753 -0.00028 0.00003 -0.04881 -0.04878 1.05875 D134 -3.11373 -0.00031 0.00003 -0.04795 -0.04792 3.12153 D135 1.10300 -0.00007 0.00003 -0.05152 -0.05149 1.05151 D136 -3.08041 -0.00021 0.00002 -0.04789 -0.04788 -3.12829 D137 -1.01849 -0.00024 0.00001 -0.04703 -0.04702 -1.06552 D138 -3.05561 -0.00005 0.00003 -0.04710 -0.04707 -3.10267 D139 1.08122 0.00001 0.00003 -0.04988 -0.04985 1.03137 D140 -0.99375 -0.00039 0.00002 -0.04957 -0.04955 -1.04330 D141 -3.04276 0.00092 0.00026 0.06049 0.06076 -2.98200 D142 0.13268 -0.00077 -0.00038 -0.00459 -0.00497 0.12770 D143 1.11743 0.00093 0.00026 0.06131 0.06157 1.17901 D144 -1.99031 -0.00075 -0.00038 -0.00377 -0.00416 -1.99447 D145 -0.88030 0.00120 0.00026 0.06459 0.06485 -0.81545 D146 2.29514 -0.00049 -0.00038 -0.00049 -0.00088 2.29426 D147 -3.10309 -0.00090 -0.00031 -0.04779 -0.04805 3.13204 D148 0.00609 0.00069 0.00031 0.01458 0.01485 0.02094 Item Value Threshold Converged? Maximum Force 0.010691 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.659774 0.001800 NO RMS Displacement 0.151163 0.001200 NO Predicted change in Energy=-2.034044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.401548 -3.240323 -0.093432 2 6 0 -1.183046 -4.480501 0.351090 3 1 0 -1.512454 -4.394452 1.392852 4 1 0 -2.073025 -4.637439 -0.264950 5 1 0 -0.544026 -5.366527 0.266811 6 6 0 0.075143 -3.368356 -1.554588 7 1 0 0.682702 -2.506954 -1.854485 8 1 0 0.685759 -4.270216 -1.674966 9 1 0 -0.777800 -3.439593 -2.240050 10 6 0 -1.194591 -1.950382 0.042525 11 6 0 -0.563592 -0.680961 0.038915 12 6 0 -1.437703 0.427237 0.040151 13 7 0 -2.764133 0.291049 0.157281 14 6 0 -3.247750 -0.953173 0.192226 15 7 0 -2.523350 -2.072137 0.087948 16 7 0 -4.640033 -1.085526 0.225410 17 6 0 -5.285681 -2.403602 0.349445 18 1 0 -4.515634 -3.106820 0.657202 19 1 0 -6.078439 -2.353814 1.098796 20 1 0 -5.718180 -2.729911 -0.599638 21 16 0 -5.652058 0.184999 -0.375329 22 6 0 -5.514554 1.484048 0.864227 23 1 0 -6.207203 2.268765 0.548499 24 1 0 -5.820555 1.073879 1.827898 25 1 0 -4.486159 1.839319 0.874462 26 8 0 -5.133430 0.678250 -1.654616 27 8 0 -7.004351 -0.377767 -0.290274 28 6 0 -0.950063 1.839473 0.013658 29 6 0 -1.252008 2.705352 1.073536 30 6 0 -0.833896 4.033797 1.056418 31 6 0 -0.127772 4.495006 -0.047585 32 6 0 0.167792 3.673593 -1.128002 33 6 0 -0.245452 2.343537 -1.088704 34 1 0 -0.046519 1.700905 -1.940975 35 1 0 0.700001 4.080081 -1.981798 36 9 0 0.275277 5.780961 -0.075069 37 1 0 -1.049442 4.710780 1.876645 38 1 0 -1.810289 2.328733 1.925198 39 6 0 0.914926 -0.508761 0.062914 40 6 0 1.697059 -0.871566 1.085089 41 6 0 3.197741 -0.683760 1.159979 42 6 0 3.935366 -1.349076 -0.015910 43 6 0 5.455257 -1.155687 -0.049723 44 6 0 5.873821 0.310360 -0.268610 45 6 0 7.375825 0.480658 -0.325860 46 8 0 7.739439 1.777640 -0.318962 47 1 0 8.713938 1.790953 -0.348774 48 8 0 8.194959 -0.419356 -0.342010 49 1 0 5.452053 0.684077 -1.211638 50 1 0 5.499215 0.974100 0.520363 51 8 0 5.935770 -1.973785 -1.102025 52 1 0 6.904509 -1.869163 -1.088623 53 1 0 5.885714 -1.489995 0.911852 54 1 0 3.740328 -2.426515 0.014218 55 1 0 3.524472 -0.978630 -0.963735 56 8 0 3.579131 -1.244500 2.419246 57 1 0 4.532730 -1.121344 2.530372 58 1 0 3.410244 0.399778 1.160434 59 1 0 1.265163 -1.313005 1.981812 60 1 0 1.372487 -0.020557 -0.795426 61 1 0 0.494687 -3.154110 0.526636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1714967 0.0557475 0.0446789 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3616.8628328622 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.38D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004813 -0.000073 -0.005251 Ang= 0.82 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.74802839 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001225946 0.000693484 0.000806221 2 6 0.000432349 -0.000686673 0.000412622 3 1 -0.000443624 0.000139649 0.000057679 4 1 -0.000225727 0.000143489 -0.000358137 5 1 0.000054880 -0.000280929 0.000071079 6 6 -0.001967550 -0.000122695 0.001191056 7 1 -0.000007798 -0.000347311 0.000904223 8 1 -0.000257969 0.000122224 0.000171425 9 1 0.000268085 -0.000195884 -0.000115935 10 6 0.000324487 -0.002021968 -0.003232341 11 6 0.000210802 0.001742873 0.000846662 12 6 0.003128566 -0.005096466 -0.003076038 13 7 0.003057442 -0.001122311 -0.001112576 14 6 -0.011960550 0.010211571 0.005793820 15 7 0.004995220 -0.002143137 0.000318385 16 7 0.004182494 -0.002263095 -0.002476244 17 6 0.000624029 -0.000136087 -0.001198225 18 1 -0.000109985 -0.000567420 0.000210329 19 1 -0.000517843 0.000121205 0.000345998 20 1 -0.000715185 -0.000556508 0.000195060 21 16 -0.002811819 0.002757653 0.001505223 22 6 0.000106183 0.001473431 0.000276510 23 1 -0.000008218 -0.000136931 -0.000081672 24 1 -0.000125089 -0.000237656 -0.000032688 25 1 0.000038831 -0.000389206 0.000161000 26 8 0.004838525 -0.002624737 0.000908233 27 8 -0.001401920 -0.000435979 -0.002454766 28 6 -0.001899876 0.001763257 0.000698983 29 6 0.000528938 -0.000962897 0.000497249 30 6 0.000631443 -0.000067562 -0.000280870 31 6 -0.000115144 0.000348356 -0.000201009 32 6 -0.000760197 0.000275089 -0.000217074 33 6 0.000163109 -0.000936369 0.000511770 34 1 -0.000405622 -0.000503438 0.000169287 35 1 0.000042905 -0.000055612 0.000024496 36 9 -0.000063992 0.000214312 -0.000738202 37 1 -0.000012037 -0.000016223 0.000094575 38 1 0.000057569 -0.000012848 0.000100606 39 6 0.001018367 0.000935790 -0.000541999 40 6 0.000549851 0.000653997 -0.000438113 41 6 0.000708517 0.000489236 0.000423805 42 6 -0.000389782 0.000755788 -0.000114915 43 6 0.001385702 0.000633159 -0.000965946 44 6 -0.000139361 0.001087612 0.000422535 45 6 0.002911459 -0.002453601 -0.000848826 46 8 0.000517742 0.001712535 -0.000336550 47 1 -0.001198405 -0.000406162 -0.000933974 48 8 -0.001576529 0.001011448 0.002348528 49 1 -0.000190632 -0.000366599 0.000341658 50 1 0.000160837 0.000172635 0.000368953 51 8 -0.000775243 -0.000428504 -0.001462383 52 1 -0.000371159 -0.001180610 0.000899119 53 1 -0.000503303 -0.000122164 0.000367326 54 1 0.000108738 -0.000246650 -0.000143386 55 1 0.000225279 -0.000002333 -0.000078740 56 8 -0.000346970 -0.000158531 0.000452963 57 1 -0.000141635 -0.000613802 -0.000816516 58 1 -0.000206359 -0.000156639 -0.000067306 59 1 -0.000264802 -0.000053529 0.000591317 60 1 -0.000697598 0.001116105 0.000066811 61 1 0.000565522 -0.000465832 -0.000231074 ------------------------------------------------------------------- Cartesian Forces: Max 0.011960550 RMS 0.001734555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005560052 RMS 0.000994356 Search for a local minimum. Step number 10 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -2.03D-04 DEPred=-2.03D-03 R= 9.98D-02 Trust test= 9.98D-02 RLast= 5.70D-01 DXMaxT set to 5.32D-01 ITU= -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00232 0.00235 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00238 0.00239 0.00246 Eigenvalues --- 0.00260 0.00319 0.00359 0.00370 0.00373 Eigenvalues --- 0.00444 0.00483 0.00505 0.00990 0.01051 Eigenvalues --- 0.01242 0.01283 0.01362 0.01505 0.01546 Eigenvalues --- 0.01725 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01772 0.01794 Eigenvalues --- 0.02104 0.03142 0.03256 0.03705 0.03846 Eigenvalues --- 0.03925 0.04162 0.04665 0.04719 0.04738 Eigenvalues --- 0.04837 0.05033 0.05136 0.05374 0.05395 Eigenvalues --- 0.05469 0.05549 0.05640 0.06074 0.06418 Eigenvalues --- 0.07047 0.07103 0.07454 0.07964 0.08033 Eigenvalues --- 0.08800 0.08889 0.09376 0.12136 0.12533 Eigenvalues --- 0.12778 0.14981 0.15824 0.15886 0.15980 Eigenvalues --- 0.15990 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16015 Eigenvalues --- 0.16031 0.16299 0.16690 0.17423 0.17732 Eigenvalues --- 0.18030 0.18931 0.19549 0.19641 0.21710 Eigenvalues --- 0.21854 0.21998 0.22001 0.22123 0.22864 Eigenvalues --- 0.23029 0.23204 0.23963 0.24302 0.24570 Eigenvalues --- 0.24770 0.24813 0.24963 0.24970 0.24995 Eigenvalues --- 0.24999 0.25004 0.25764 0.26071 0.26819 Eigenvalues --- 0.27745 0.27997 0.28361 0.28482 0.28519 Eigenvalues --- 0.28519 0.28519 0.28539 0.28553 0.28655 Eigenvalues --- 0.29352 0.30309 0.30568 0.31426 0.32330 Eigenvalues --- 0.32374 0.32943 0.33654 0.34214 0.34630 Eigenvalues --- 0.34687 0.34761 0.34804 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.34846 0.34890 0.36339 0.38300 Eigenvalues --- 0.38614 0.39085 0.39336 0.39873 0.39889 Eigenvalues --- 0.40281 0.41561 0.41730 0.41752 0.41789 Eigenvalues --- 0.41790 0.41792 0.44225 0.46453 0.48776 Eigenvalues --- 0.64640 0.74828 RFO step: Lambda=-2.14797906D-03 EMin= 1.99037088D-03 Quartic linear search produced a step of -0.46435. Iteration 1 RMS(Cart)= 0.06809839 RMS(Int)= 0.00189580 Iteration 2 RMS(Cart)= 0.00438889 RMS(Int)= 0.00059868 Iteration 3 RMS(Cart)= 0.00000998 RMS(Int)= 0.00059866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89466 0.00031 0.00336 -0.00200 0.00136 2.89602 R2 2.91447 0.00199 -0.00269 0.01093 0.00824 2.92271 R3 2.87297 0.00351 0.00781 -0.00371 0.00410 2.87707 R4 2.06591 0.00045 0.00360 -0.00479 -0.00119 2.06472 R5 2.07111 -0.00047 -0.00217 0.00210 -0.00006 2.07105 R6 2.06681 -0.00016 0.00067 -0.00148 -0.00081 2.06600 R7 2.07051 0.00020 0.00033 -0.00037 -0.00004 2.07048 R8 2.07102 -0.00087 -0.00231 0.00537 0.00306 2.07408 R9 2.07069 0.00013 -0.00018 0.00015 -0.00003 2.07066 R10 2.07220 -0.00022 0.00024 -0.00115 -0.00091 2.07129 R11 2.67888 0.00072 -0.00149 -0.00266 -0.00463 2.67425 R12 2.52297 0.00224 0.00193 0.00278 0.00473 2.52770 R13 2.66724 -0.00185 -0.00092 0.00083 -0.00058 2.66666 R14 2.81325 -0.00140 0.00050 -0.00652 -0.00602 2.80722 R15 2.52947 0.00107 -0.00129 0.00768 0.00639 2.53586 R16 2.82380 -0.00045 0.00025 0.00036 0.00061 2.82441 R17 2.52347 0.00082 0.00176 0.00241 0.00467 2.52814 R18 2.52666 0.00058 -0.00010 0.00293 0.00335 2.53001 R19 2.64364 -0.00038 -0.00415 0.00945 0.00530 2.64894 R20 2.78347 -0.00022 0.00118 -0.00159 -0.00041 2.78305 R21 3.27273 0.00049 -0.00025 -0.00360 -0.00385 3.26888 R22 2.05468 0.00058 0.00033 -0.00035 -0.00001 2.05467 R23 2.06359 -0.00046 -0.00060 0.00036 -0.00023 2.06336 R24 2.06516 0.00013 -0.00009 0.00034 0.00025 2.06541 R25 3.40305 -0.00029 0.00090 -0.00277 -0.00187 3.40117 R26 2.77014 -0.00556 -0.01214 0.02217 0.01003 2.78017 R27 2.77258 -0.00282 -0.00955 0.02231 0.01276 2.78534 R28 2.06597 -0.00012 0.00002 -0.00084 -0.00083 2.06514 R29 2.06191 0.00003 0.00000 0.00049 0.00049 2.06240 R30 2.05617 0.00000 -0.00053 0.00086 0.00033 2.05650 R31 2.64849 0.00026 -0.00009 0.00086 0.00077 2.64926 R32 2.64950 -0.00021 -0.00058 0.00127 0.00068 2.65018 R33 2.63200 0.00072 0.00053 0.00164 0.00218 2.63418 R34 2.05177 0.00009 0.00021 -0.00012 0.00008 2.05185 R35 2.62539 0.00107 0.00076 0.00125 0.00201 2.62740 R36 2.05063 -0.00007 -0.00009 -0.00005 -0.00014 2.05048 R37 2.62487 0.00087 0.00076 0.00124 0.00201 2.62688 R38 2.54720 0.00077 0.00052 -0.00028 0.00024 2.54743 R39 2.63301 0.00078 0.00047 0.00153 0.00199 2.63500 R40 2.05055 -0.00007 -0.00009 -0.00004 -0.00013 2.05041 R41 2.05183 0.00041 0.00061 -0.00042 0.00020 2.05202 R42 2.52701 -0.00022 -0.00048 0.00019 -0.00029 2.52672 R43 2.05664 0.00107 0.00120 -0.00127 -0.00007 2.05657 R44 2.86150 0.00012 -0.00002 -0.00157 -0.00158 2.85992 R45 2.05756 -0.00001 0.00011 -0.00052 -0.00041 2.05715 R46 2.90886 -0.00021 -0.00119 0.00215 0.00096 2.90982 R47 2.70280 0.00051 0.00026 0.00045 0.00070 2.70350 R48 2.08660 -0.00002 0.00029 -0.00059 -0.00030 2.08630 R49 2.89604 -0.00010 0.00018 0.00037 0.00055 2.89659 R50 2.06994 -0.00001 0.00007 -0.00003 0.00003 2.06997 R51 2.07391 -0.00009 -0.00029 -0.00001 -0.00030 2.07361 R52 2.91067 -0.00091 -0.00288 0.00479 0.00190 2.91257 R53 2.67750 0.00082 0.00079 0.00055 0.00134 2.67884 R54 2.08871 -0.00014 -0.00004 -0.00003 -0.00007 2.08864 R55 2.85861 -0.00050 0.00041 -0.00154 -0.00113 2.85748 R56 2.07599 -0.00022 -0.00031 -0.00067 -0.00098 2.07502 R57 2.07299 -0.00004 0.00012 0.00009 0.00021 2.07320 R58 2.54547 0.00169 0.00049 0.00241 0.00290 2.54837 R59 2.29993 0.00069 -0.00063 0.00468 0.00405 2.30399 R60 1.84257 0.00150 0.00139 0.00053 0.00191 1.84448 R61 1.84147 0.00029 -0.00026 0.00134 0.00108 1.84255 R62 1.82910 0.00094 0.00047 0.00137 0.00185 1.83095 A1 1.94487 -0.00203 -0.01013 0.01246 0.00235 1.94722 A2 1.97672 -0.00054 -0.00035 -0.00275 -0.00318 1.97353 A3 1.89389 0.00030 -0.00631 0.00036 -0.00596 1.88793 A4 1.89272 0.00246 0.01597 -0.01399 0.00199 1.89471 A5 1.86556 0.00051 0.00693 -0.00277 0.00424 1.86980 A6 1.88599 -0.00063 -0.00591 0.00667 0.00092 1.88692 A7 1.94509 0.00004 0.00090 0.00330 0.00421 1.94930 A8 1.94751 -0.00062 -0.00127 -0.00292 -0.00419 1.94333 A9 1.91223 0.00028 -0.00101 0.00056 -0.00045 1.91178 A10 1.87767 0.00026 0.00044 0.00044 0.00088 1.87855 A11 1.88799 -0.00013 0.00166 -0.00351 -0.00185 1.88613 A12 1.89149 0.00019 -0.00065 0.00208 0.00143 1.89292 A13 1.94480 0.00060 0.00638 -0.00418 0.00220 1.94700 A14 1.92266 0.00037 -0.00223 0.00444 0.00222 1.92488 A15 1.93607 -0.00058 -0.00289 0.00018 -0.00270 1.93337 A16 1.88380 -0.00039 -0.00033 -0.00034 -0.00068 1.88313 A17 1.88727 0.00001 0.00087 -0.00140 -0.00053 1.88674 A18 1.88737 -0.00003 -0.00196 0.00135 -0.00059 1.88678 A19 2.12629 0.00355 0.00268 -0.00369 -0.00091 2.12538 A20 2.03177 -0.00137 0.00149 -0.00002 0.00156 2.03333 A21 2.12322 -0.00218 -0.00397 0.00391 -0.00026 2.12297 A22 2.01243 0.00166 0.00292 0.00158 0.00379 2.01622 A23 2.14791 0.00274 0.00484 -0.00854 -0.00327 2.14465 A24 2.12261 -0.00441 -0.00825 0.00705 -0.00078 2.12183 A25 2.13399 0.00081 0.00271 -0.00352 -0.00070 2.13330 A26 2.14114 -0.00257 -0.00524 0.00594 0.00114 2.14228 A27 2.00544 0.00186 0.00374 -0.00363 0.00053 2.00598 A28 2.04426 -0.00128 -0.00341 0.00228 0.00002 2.04428 A29 2.19138 0.00057 0.00177 0.00016 -0.00273 2.18866 A30 2.03667 0.00156 0.00322 0.00290 -0.00037 2.03630 A31 2.05091 -0.00162 -0.00311 0.01086 0.00123 2.05214 A32 2.05505 0.00067 0.00221 -0.00053 0.00284 2.05789 A33 2.12105 -0.00341 -0.00349 0.00187 -0.00109 2.11997 A34 2.09895 0.00226 0.01256 -0.01301 -0.00015 2.09880 A35 2.01479 0.00109 0.00068 -0.00495 -0.00382 2.01097 A36 1.86727 0.00004 -0.00033 -0.00104 -0.00136 1.86591 A37 1.91262 0.00061 0.00518 -0.00447 0.00071 1.91332 A38 1.94716 0.00008 -0.00550 0.00819 0.00268 1.94984 A39 1.92773 -0.00018 -0.00080 0.00172 0.00093 1.92866 A40 1.91027 -0.00049 0.00122 -0.00462 -0.00339 1.90688 A41 1.89891 -0.00006 0.00019 0.00024 0.00041 1.89932 A42 1.81917 0.00074 0.01058 -0.01918 -0.00863 1.81054 A43 1.92072 0.00002 0.00034 -0.00157 -0.00125 1.91947 A44 1.81017 0.00026 0.00078 -0.00396 -0.00322 1.80696 A45 1.90812 -0.00046 -0.00281 0.00140 -0.00138 1.90674 A46 1.88301 -0.00057 -0.00412 0.00384 -0.00027 1.88274 A47 2.10104 0.00016 -0.00258 0.01423 0.01169 2.11273 A48 1.84483 0.00029 -0.00317 -0.00015 -0.00332 1.84151 A49 1.89161 -0.00013 0.00145 0.00040 0.00187 1.89348 A50 1.89039 -0.00020 0.00297 -0.00279 0.00018 1.89057 A51 1.92538 0.00006 -0.00050 0.00275 0.00225 1.92764 A52 1.94675 0.00010 -0.00094 0.00369 0.00274 1.94949 A53 1.96005 -0.00011 0.00013 -0.00388 -0.00373 1.95632 A54 2.09460 -0.00025 0.00081 -0.00327 -0.00243 2.09217 A55 2.11498 -0.00029 -0.00137 0.00374 0.00241 2.11739 A56 2.07230 0.00057 0.00097 -0.00069 0.00030 2.07260 A57 2.11215 -0.00029 -0.00054 0.00066 0.00012 2.11227 A58 2.08250 0.00008 0.00096 -0.00164 -0.00068 2.08182 A59 2.08846 0.00021 -0.00041 0.00100 0.00059 2.08905 A60 2.07029 0.00004 0.00027 -0.00063 -0.00036 2.06993 A61 2.12483 -0.00009 -0.00025 0.00017 -0.00008 2.12475 A62 2.08806 0.00005 -0.00002 0.00046 0.00044 2.08850 A63 2.12932 -0.00019 -0.00042 0.00060 0.00019 2.12951 A64 2.07704 0.00009 0.00021 -0.00023 -0.00002 2.07702 A65 2.07681 0.00010 0.00023 -0.00038 -0.00015 2.07665 A66 2.07083 -0.00009 0.00015 -0.00077 -0.00061 2.07022 A67 2.08847 0.00006 -0.00012 0.00052 0.00040 2.08887 A68 2.12381 0.00003 -0.00002 0.00025 0.00023 2.12404 A69 2.11113 -0.00004 -0.00031 0.00077 0.00045 2.11158 A70 2.09030 -0.00011 -0.00048 0.00035 -0.00012 2.09018 A71 2.08117 0.00016 0.00094 -0.00132 -0.00036 2.08081 A72 2.16739 -0.00021 -0.00455 0.00638 0.00181 2.16920 A73 2.04511 -0.00069 0.00083 -0.00576 -0.00494 2.04016 A74 2.06993 0.00089 0.00364 -0.00098 0.00264 2.07256 A75 2.19420 -0.00010 0.00090 -0.00195 -0.00104 2.19317 A76 2.10311 -0.00014 -0.00139 0.00174 0.00035 2.10346 A77 1.98522 0.00025 0.00064 -0.00006 0.00059 1.98581 A78 1.96440 -0.00013 -0.00034 -0.00013 -0.00047 1.96392 A79 1.83298 0.00070 0.00249 -0.00214 0.00035 1.83333 A80 1.88858 -0.00006 -0.00053 0.00039 -0.00014 1.88843 A81 1.95557 -0.00056 -0.00060 0.00105 0.00045 1.95602 A82 1.90947 0.00011 -0.00073 0.00198 0.00126 1.91073 A83 1.91033 -0.00003 -0.00020 -0.00136 -0.00157 1.90876 A84 2.02368 -0.00026 -0.00051 0.00213 0.00161 2.02529 A85 1.89527 -0.00009 0.00071 -0.00485 -0.00414 1.89113 A86 1.91181 0.00007 -0.00022 0.00191 0.00169 1.91350 A87 1.87688 0.00002 0.00072 -0.00268 -0.00196 1.87491 A88 1.88564 0.00021 -0.00164 0.00309 0.00144 1.88708 A89 1.86410 0.00007 0.00110 0.00021 0.00132 1.86541 A90 1.97442 -0.00094 -0.00110 -0.00021 -0.00131 1.97312 A91 1.85445 0.00083 -0.00017 -0.00001 -0.00018 1.85427 A92 1.90591 0.00016 0.00133 -0.00110 0.00021 1.90612 A93 1.93037 0.00012 0.00026 0.00549 0.00575 1.93612 A94 1.88146 0.00065 0.00030 0.00649 0.00680 1.88825 A95 1.91708 -0.00085 -0.00062 -0.01140 -0.01203 1.90505 A96 1.96314 -0.00153 -0.00140 0.00173 0.00031 1.96346 A97 1.91926 0.00045 0.00189 -0.00327 -0.00139 1.91787 A98 1.96157 -0.00010 -0.00307 0.00306 -0.00002 1.96154 A99 1.88643 -0.00003 -0.00162 -0.00592 -0.00754 1.87889 A100 1.87358 0.00137 0.00409 0.00289 0.00699 1.88056 A101 1.85506 -0.00007 0.00024 0.00125 0.00150 1.85656 A102 1.95653 0.00070 0.00159 -0.00566 -0.00378 1.95275 A103 2.19632 -0.00211 -0.00126 -0.00325 -0.00422 2.19210 A104 2.12989 0.00146 -0.00035 0.00789 0.00783 2.13772 A105 1.85749 0.00059 0.00356 -0.00892 -0.00536 1.85213 A106 1.83894 0.00148 0.00101 0.00848 0.00949 1.84843 A107 1.89011 0.00048 0.00120 0.00054 0.00173 1.89184 D1 3.13071 -0.00048 -0.01248 0.02124 0.00872 3.13943 D2 -1.05296 -0.00055 -0.01217 0.02206 0.00985 -1.04311 D3 1.04183 -0.00053 -0.01445 0.02316 0.00867 1.05050 D4 -1.01282 0.00082 0.00052 0.01026 0.01077 -1.00205 D5 1.08670 0.00075 0.00082 0.01109 0.01190 1.09860 D6 -3.10169 0.00077 -0.00146 0.01219 0.01072 -3.09098 D7 1.08128 -0.00010 -0.01136 0.01717 0.00586 1.08713 D8 -3.10239 -0.00017 -0.01106 0.01799 0.00698 -3.09541 D9 -1.00760 -0.00015 -0.01334 0.01909 0.00580 -1.00180 D10 -3.08489 0.00008 0.00077 0.00924 0.01000 -3.07489 D11 -0.99457 0.00022 0.00302 0.00904 0.01206 -0.98251 D12 1.09459 0.00005 -0.00267 0.01372 0.01104 1.10563 D13 1.01110 0.00039 -0.00312 0.01422 0.01101 1.02211 D14 3.10143 0.00053 -0.00087 0.01402 0.01307 3.11450 D15 -1.09260 0.00037 -0.00656 0.01871 0.01205 -1.08056 D16 -1.01839 -0.00038 -0.00832 0.01492 0.00669 -1.01170 D17 1.07193 -0.00023 -0.00608 0.01472 0.00875 1.08068 D18 -3.12210 -0.00040 -0.01177 0.01940 0.00773 -3.11437 D19 2.83668 -0.00016 0.03855 -0.07171 -0.03314 2.80354 D20 -0.37014 -0.00035 0.04216 -0.06814 -0.02600 -0.39614 D21 -1.27817 -0.00131 0.03719 -0.06798 -0.03084 -1.30900 D22 1.79820 -0.00151 0.04080 -0.06441 -0.02370 1.77450 D23 0.73808 0.00023 0.05063 -0.07502 -0.02431 0.71377 D24 -2.46874 0.00004 0.05423 -0.07145 -0.01717 -2.48591 D25 3.03673 0.00041 0.00128 0.02087 0.02211 3.05884 D26 -0.12793 0.00024 -0.01338 0.02519 0.01195 -0.11598 D27 -0.03623 0.00057 -0.00271 0.01727 0.01454 -0.02170 D28 3.08229 0.00040 -0.01737 0.02160 0.00438 3.08667 D29 -3.12882 0.00133 0.02352 0.01717 0.04075 -3.08807 D30 -0.05233 0.00136 0.02736 0.02043 0.04785 -0.00448 D31 0.09989 -0.00133 -0.02262 -0.00651 -0.02911 0.07078 D32 -3.12320 0.00025 0.01334 -0.02543 -0.01201 -3.13520 D33 -3.01900 -0.00127 -0.00863 -0.01054 -0.01906 -3.03807 D34 0.04110 0.00032 0.02733 -0.02946 -0.00196 0.03914 D35 -1.13749 -0.00006 0.03096 -0.04795 -0.01698 -1.15447 D36 2.04683 0.00018 0.03292 -0.03793 -0.00502 2.04181 D37 1.97962 -0.00016 0.01576 -0.04345 -0.02769 1.95193 D38 -1.11925 0.00008 0.01772 -0.03343 -0.01572 -1.13497 D39 -0.06994 0.00022 0.02166 -0.04153 -0.01981 -0.08975 D40 -3.13592 -0.00106 -0.01168 -0.02440 -0.03571 3.11156 D41 -2.07029 -0.00111 -0.01715 -0.03004 -0.04721 -2.11750 D42 1.12705 -0.00165 -0.02854 -0.02522 -0.05379 1.07326 D43 0.99535 0.00034 0.01636 -0.04771 -0.03131 0.96403 D44 -2.09051 -0.00020 0.00498 -0.04289 -0.03789 -2.12840 D45 -0.02982 0.00201 0.00570 0.08698 0.09239 0.06258 D46 -3.06994 -0.00389 -0.05087 -0.08056 -0.13079 3.08245 D47 0.09089 -0.00280 -0.03021 -0.07688 -0.10683 -0.01594 D48 3.13027 0.00331 0.02671 0.09147 0.11809 -3.03482 D49 -3.07460 0.00302 -0.00411 0.14879 0.14464 -2.92996 D50 0.41118 0.00300 -0.04299 0.20518 0.16231 0.57349 D51 0.16004 -0.00250 -0.05594 -0.00424 -0.06030 0.09974 D52 -2.63737 -0.00252 -0.09482 0.05215 -0.04263 -2.67999 D53 0.25072 0.00002 -0.05097 0.12558 0.07442 0.32515 D54 2.34104 0.00016 -0.04922 0.12456 0.07513 2.41617 D55 -1.83803 0.00055 -0.04911 0.12716 0.07787 -1.76016 D56 3.06369 0.00031 -0.01211 0.07015 0.05824 3.12192 D57 -1.12918 0.00045 -0.01036 0.06913 0.05895 -1.07024 D58 0.97493 0.00083 -0.01025 0.07173 0.06168 1.03661 D59 -1.26532 -0.00056 0.04113 -0.05512 -0.01417 -1.27949 D60 0.77899 -0.00068 0.04380 -0.06459 -0.02097 0.75802 D61 3.04851 -0.00030 0.04137 -0.05070 -0.00951 3.03900 D62 2.20042 0.00030 0.00524 -0.00344 0.00198 2.20241 D63 -2.03845 0.00018 0.00791 -0.01290 -0.00482 -2.04327 D64 0.23107 0.00056 0.00548 0.00098 0.00664 0.23771 D65 -3.06559 -0.00010 -0.00063 -0.00301 -0.00364 -3.06924 D66 -1.00158 0.00006 -0.00216 0.00031 -0.00185 -1.00343 D67 1.12923 -0.00027 0.00069 -0.00582 -0.00515 1.12408 D68 1.16457 -0.00030 -0.00531 0.00829 0.00296 1.16753 D69 -3.05460 -0.00014 -0.00684 0.01161 0.00476 -3.04984 D70 -0.92379 -0.00047 -0.00400 0.00548 0.00146 -0.92233 D71 -1.14907 0.00029 0.00321 -0.01430 -0.01106 -1.16012 D72 0.91495 0.00045 0.00168 -0.01097 -0.00926 0.90569 D73 3.04576 0.00012 0.00453 -0.01711 -0.01256 3.03320 D74 -3.11615 -0.00017 -0.00411 0.00265 -0.00144 -3.11758 D75 0.03843 -0.00029 -0.00504 0.00035 -0.00467 0.03376 D76 -0.02894 0.00033 0.00696 -0.00191 0.00504 -0.02390 D77 3.12564 0.00020 0.00603 -0.00421 0.00181 3.12745 D78 3.10340 0.00023 0.00563 -0.00451 0.00113 3.10453 D79 -0.00113 0.00002 -0.00005 0.00199 0.00195 0.00082 D80 0.01685 -0.00027 -0.00561 0.00033 -0.00528 0.01157 D81 -3.08768 -0.00048 -0.01129 0.00683 -0.00447 -3.09215 D82 0.01953 -0.00016 -0.00333 0.00123 -0.00210 0.01743 D83 -3.12684 -0.00011 -0.00231 0.00064 -0.00167 -3.12851 D84 -3.13510 -0.00004 -0.00239 0.00352 0.00114 -3.13396 D85 0.00172 0.00001 -0.00137 0.00293 0.00157 0.00329 D86 0.00238 -0.00008 -0.00181 0.00109 -0.00073 0.00165 D87 3.13630 0.00010 0.00099 0.00114 0.00213 3.13843 D88 -3.13454 -0.00013 -0.00281 0.00166 -0.00115 -3.13569 D89 -0.00062 0.00005 0.00000 0.00171 0.00171 0.00109 D90 -0.01409 0.00013 0.00311 -0.00261 0.00050 -0.01359 D91 3.11486 0.00020 0.00448 -0.00234 0.00214 3.11700 D92 3.13517 -0.00006 0.00030 -0.00266 -0.00236 3.13282 D93 -0.01907 0.00002 0.00168 -0.00239 -0.00071 -0.01978 D94 0.00418 0.00006 0.00070 0.00186 0.00257 0.00675 D95 3.10890 0.00026 0.00633 -0.00457 0.00176 3.11067 D96 -3.12450 -0.00002 -0.00070 0.00159 0.00089 -3.12361 D97 -0.01978 0.00019 0.00493 -0.00485 0.00009 -0.01969 D98 -3.11524 0.00043 0.00446 0.00794 0.01241 -3.10283 D99 -0.01470 0.00056 0.00994 -0.00058 0.00937 -0.00532 D100 -0.01694 0.00014 0.00240 -0.00231 0.00007 -0.01687 D101 3.08360 0.00028 0.00788 -0.01083 -0.00296 3.08064 D102 -0.99180 -0.00008 0.00432 -0.00973 -0.00541 -0.99721 D103 -3.12385 0.00022 0.00361 -0.00953 -0.00592 -3.12977 D104 1.12035 -0.00007 0.00283 -0.00706 -0.00423 1.11612 D105 2.18844 -0.00020 -0.00080 -0.00175 -0.00255 2.18589 D106 0.05639 0.00010 -0.00151 -0.00155 -0.00306 0.05333 D107 -1.98260 -0.00018 -0.00229 0.00092 -0.00137 -1.98397 D108 3.09760 -0.00007 0.00533 -0.00738 -0.00205 3.09555 D109 -1.07118 -0.00030 0.00647 -0.01317 -0.00670 -1.07787 D110 0.95860 -0.00022 0.00807 -0.01459 -0.00652 0.95208 D111 -1.12442 0.00034 0.00788 -0.00949 -0.00161 -1.12603 D112 0.98999 0.00012 0.00901 -0.01527 -0.00626 0.98373 D113 3.01977 0.00020 0.01061 -0.01669 -0.00608 3.01369 D114 0.99744 0.00001 0.00672 -0.00915 -0.00242 0.99502 D115 3.11185 -0.00021 0.00786 -0.01493 -0.00707 3.10478 D116 -1.14155 -0.00013 0.00946 -0.01635 -0.00690 -1.14845 D117 -3.10771 0.00009 -0.03520 0.06770 0.03250 -3.07521 D118 1.03770 0.00012 -0.03606 0.06865 0.03259 1.07029 D119 -1.08367 0.00037 -0.03460 0.06638 0.03178 -1.05189 D120 -1.14114 -0.00028 0.01241 -0.03172 -0.01931 -1.16045 D121 3.02083 -0.00042 0.01286 -0.03842 -0.02555 2.99528 D122 0.95407 0.00004 0.01300 -0.02440 -0.01140 0.94268 D123 3.01782 0.00000 0.01128 -0.02479 -0.01351 3.00431 D124 0.89660 -0.00014 0.01173 -0.03149 -0.01976 0.87685 D125 -1.17016 0.00032 0.01186 -0.01746 -0.00560 -1.17576 D126 1.01160 -0.00020 0.01045 -0.02522 -0.01477 0.99683 D127 -1.10962 -0.00035 0.01091 -0.03192 -0.02102 -1.13064 D128 3.10681 0.00012 0.01104 -0.01790 -0.00686 3.09995 D129 -3.12254 0.00065 0.02509 -0.00604 0.01905 -3.10349 D130 -1.01916 -0.00009 0.02341 -0.01468 0.00874 -1.01042 D131 1.04362 0.00006 0.02302 -0.01333 0.00968 1.05330 D132 -1.04463 0.00117 0.02433 -0.00235 0.02197 -1.02266 D133 1.05875 0.00043 0.02265 -0.01099 0.01166 1.07041 D134 3.12153 0.00057 0.02225 -0.00965 0.01260 3.13413 D135 1.05151 0.00060 0.02391 -0.00900 0.01491 1.06642 D136 -3.12829 -0.00014 0.02223 -0.01764 0.00460 -3.12369 D137 -1.06552 0.00000 0.02183 -0.01630 0.00554 -1.05997 D138 -3.10267 0.00050 0.02186 0.00942 0.03126 -3.07141 D139 1.03137 0.00105 0.02315 0.00642 0.02955 1.06092 D140 -1.04330 0.00071 0.02301 0.00217 0.02520 -1.01809 D141 -2.98200 -0.00063 -0.02821 0.07142 0.04319 -2.93881 D142 0.12770 0.00126 0.00231 0.03569 0.03800 0.16571 D143 1.17901 -0.00020 -0.02859 0.07849 0.04988 1.22888 D144 -1.99447 0.00169 0.00193 0.04276 0.04469 -1.94979 D145 -0.81545 -0.00079 -0.03011 0.07849 0.04838 -0.76707 D146 2.29426 0.00110 0.00041 0.04276 0.04319 2.33745 D147 3.13204 0.00118 0.02231 -0.00913 0.01315 -3.13799 D148 0.02094 -0.00056 -0.00690 0.02525 0.01839 0.03934 Item Value Threshold Converged? Maximum Force 0.005560 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.331629 0.001800 NO RMS Displacement 0.068140 0.001200 NO Predicted change in Energy=-1.997282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.406561 -3.235608 -0.102625 2 6 0 -1.190946 -4.459894 0.381578 3 1 0 -1.523107 -4.343536 1.419478 4 1 0 -2.078628 -4.632289 -0.232879 5 1 0 -0.553028 -5.348985 0.326602 6 6 0 0.063457 -3.404016 -1.566456 7 1 0 0.682049 -2.557565 -1.891258 8 1 0 0.660292 -4.316962 -1.671205 9 1 0 -0.794746 -3.478491 -2.244194 10 6 0 -1.197132 -1.939049 0.006354 11 6 0 -0.560094 -0.675389 0.004251 12 6 0 -1.423535 0.440752 0.006490 13 7 0 -2.756801 0.313973 0.090624 14 6 0 -3.254216 -0.927731 0.067085 15 7 0 -2.529561 -2.053027 0.034912 16 7 0 -4.640903 -1.053233 0.229166 17 6 0 -5.269930 -2.360290 0.483827 18 1 0 -4.485427 -3.025475 0.836351 19 1 0 -6.048192 -2.251267 1.241868 20 1 0 -5.716265 -2.777735 -0.422324 21 16 0 -5.703306 0.170788 -0.375259 22 6 0 -5.472643 1.540290 0.769567 23 1 0 -6.188238 2.305259 0.458095 24 1 0 -5.702516 1.191103 1.777699 25 1 0 -4.445933 1.890250 0.681873 26 8 0 -5.277394 0.586403 -1.720732 27 8 0 -7.045558 -0.392039 -0.142715 28 6 0 -0.923914 1.849351 -0.003282 29 6 0 -1.277881 2.722997 1.034432 30 6 0 -0.848933 4.049305 1.034737 31 6 0 -0.076113 4.499063 -0.029957 32 6 0 0.275929 3.668473 -1.087557 33 6 0 -0.149695 2.340842 -1.064314 34 1 0 0.094984 1.691013 -1.899178 35 1 0 0.861311 4.065191 -1.910501 36 9 0 0.340051 5.781223 -0.039825 37 1 0 -1.106005 4.732172 1.837843 38 1 0 -1.888247 2.354918 1.853525 39 6 0 0.916441 -0.516558 0.041418 40 6 0 1.685605 -0.864848 1.078178 41 6 0 3.184192 -0.673818 1.168387 42 6 0 3.936930 -1.360572 0.013932 43 6 0 5.457082 -1.165289 -0.008583 44 6 0 5.874183 0.293475 -0.279762 45 6 0 7.375126 0.462286 -0.351627 46 8 0 7.736096 1.761532 -0.336782 47 1 0 8.710675 1.772637 -0.389338 48 8 0 8.190672 -0.443589 -0.379331 49 1 0 5.455037 0.629945 -1.237270 50 1 0 5.496030 0.984965 0.483419 51 8 0 5.952972 -2.029585 -1.016857 52 1 0 6.924180 -1.950212 -0.982956 53 1 0 5.877232 -1.468452 0.967721 54 1 0 3.745376 -2.437633 0.069693 55 1 0 3.534117 -1.014596 -0.946344 56 8 0 3.550731 -1.209727 2.443204 57 1 0 4.498002 -1.057245 2.578052 58 1 0 3.395249 0.409723 1.152408 59 1 0 1.242756 -1.292181 1.976128 60 1 0 1.381990 -0.039171 -0.818666 61 1 0 0.490088 -3.139589 0.514287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1716073 0.0555113 0.0445184 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.3446435081 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.40D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003344 0.000101 0.001510 Ang= 0.42 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.74849633 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506162 0.000705277 0.000944880 2 6 -0.000487605 -0.000076187 0.000773376 3 1 -0.000467166 0.000308970 -0.000368063 4 1 0.000066595 0.000100202 0.000149505 5 1 -0.000042343 -0.000171210 0.000202817 6 6 -0.000200052 -0.000254656 0.000054075 7 1 0.000800903 -0.000671121 0.001474416 8 1 0.000083242 -0.000122123 0.000042967 9 1 0.000237004 0.000025546 0.000063672 10 6 0.000166074 -0.000444888 -0.000933087 11 6 0.001058214 0.001763831 0.001032732 12 6 0.002223986 -0.000399542 0.000031069 13 7 -0.005115850 0.002813826 0.001517049 14 6 0.006633086 -0.009891455 -0.003785206 15 7 -0.000923873 0.004764250 0.002206802 16 7 -0.001610401 0.001534617 -0.000245247 17 6 -0.001462572 -0.000314444 -0.000173950 18 1 0.000027691 -0.000753958 0.000259094 19 1 -0.000882068 0.000348936 -0.000390097 20 1 -0.000514174 -0.000550239 0.000689760 21 16 -0.001269107 0.003886312 0.005013251 22 6 0.000520118 0.002734530 -0.000102902 23 1 0.000473064 0.000062389 -0.000498922 24 1 -0.000320146 -0.000009111 0.000315631 25 1 0.000174447 -0.000188402 0.000472145 26 8 0.009284985 -0.005540398 0.001464455 27 8 -0.007020975 0.000185537 -0.007829824 28 6 -0.000884240 0.000475959 0.000477708 29 6 0.000330808 -0.000073472 -0.000361524 30 6 -0.000185300 -0.000086158 0.000503717 31 6 -0.000070099 -0.000081380 0.000243906 32 6 0.000274974 -0.000250147 0.000250304 33 6 0.000267390 -0.000344435 0.000029049 34 1 -0.000194695 -0.000242195 0.000004615 35 1 0.000040139 -0.000043067 0.000031746 36 9 -0.000023271 0.000193760 -0.000425004 37 1 -0.000033407 -0.000033852 0.000033951 38 1 -0.000033201 -0.000044547 -0.000040107 39 6 0.000556355 0.000360463 -0.002346623 40 6 0.000348440 0.000850686 -0.000530366 41 6 0.000264050 0.000158954 -0.000224455 42 6 -0.000183992 -0.000025964 0.000074516 43 6 0.000313290 -0.000998641 -0.000150493 44 6 -0.000628290 0.000563482 0.001191968 45 6 0.003760494 -0.004917700 0.000589033 46 8 -0.002196726 -0.000519190 0.000885514 47 1 -0.000441682 0.000112446 -0.001239798 48 8 -0.000267750 0.003989108 -0.000994687 49 1 -0.000007989 0.000187612 0.000743015 50 1 -0.000184423 0.000054951 0.000364984 51 8 -0.000941588 0.000542826 -0.000464538 52 1 0.000672901 0.000278865 0.000023654 53 1 0.000511908 0.000545160 -0.000645904 54 1 -0.000077450 -0.000084843 -0.000110521 55 1 0.000246757 0.000106293 -0.000033448 56 8 -0.000834399 -0.000635543 -0.000011348 57 1 0.000116502 0.000068109 -0.000106640 58 1 -0.000266721 -0.000003370 -0.000121724 59 1 -0.000113837 -0.000058498 0.000615178 60 1 -0.001050085 0.000369503 0.000074599 61 1 -0.000011782 -0.000261666 -0.000710671 ------------------------------------------------------------------- Cartesian Forces: Max 0.009891455 RMS 0.001829911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010891805 RMS 0.001289664 Search for a local minimum. Step number 11 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.68D-04 DEPred=-2.00D-03 R= 2.34D-01 Trust test= 2.34D-01 RLast= 4.24D-01 DXMaxT set to 5.32D-01 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00235 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00238 0.00239 0.00244 Eigenvalues --- 0.00261 0.00321 0.00358 0.00370 0.00375 Eigenvalues --- 0.00457 0.00474 0.00505 0.01002 0.01126 Eigenvalues --- 0.01247 0.01291 0.01364 0.01501 0.01554 Eigenvalues --- 0.01758 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01779 0.01886 Eigenvalues --- 0.03129 0.03252 0.03336 0.03742 0.03908 Eigenvalues --- 0.04130 0.04597 0.04671 0.04718 0.04758 Eigenvalues --- 0.04991 0.05026 0.05140 0.05367 0.05392 Eigenvalues --- 0.05424 0.05550 0.05598 0.06068 0.06431 Eigenvalues --- 0.07021 0.07154 0.07462 0.07978 0.08070 Eigenvalues --- 0.08811 0.09086 0.09360 0.12022 0.12544 Eigenvalues --- 0.12746 0.14789 0.15834 0.15891 0.15981 Eigenvalues --- 0.15989 0.15990 0.15994 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.16064 0.16278 0.16688 0.17256 0.17682 Eigenvalues --- 0.17981 0.18637 0.19528 0.19640 0.21659 Eigenvalues --- 0.21848 0.21999 0.22029 0.22070 0.22439 Eigenvalues --- 0.22950 0.23047 0.23976 0.24152 0.24395 Eigenvalues --- 0.24701 0.24869 0.24952 0.24964 0.25000 Eigenvalues --- 0.25002 0.25038 0.25338 0.25914 0.26810 Eigenvalues --- 0.27125 0.28208 0.28388 0.28397 0.28510 Eigenvalues --- 0.28519 0.28519 0.28530 0.28562 0.28587 Eigenvalues --- 0.28664 0.30305 0.30490 0.30848 0.32329 Eigenvalues --- 0.32374 0.32934 0.33650 0.34222 0.34608 Eigenvalues --- 0.34716 0.34761 0.34793 0.34804 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34834 0.34853 0.36242 0.38302 Eigenvalues --- 0.38584 0.38918 0.39321 0.39860 0.39875 Eigenvalues --- 0.40266 0.41526 0.41738 0.41768 0.41789 Eigenvalues --- 0.41790 0.41795 0.43967 0.46720 0.49443 Eigenvalues --- 0.64639 0.75111 RFO step: Lambda=-2.63208327D-03 EMin= 1.96994044D-03 Quartic linear search produced a step of -0.42492. Iteration 1 RMS(Cart)= 0.10877723 RMS(Int)= 0.00469949 Iteration 2 RMS(Cart)= 0.00781301 RMS(Int)= 0.00021857 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00021799 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89602 0.00017 -0.00058 0.00350 0.00292 2.89895 R2 2.92271 -0.00090 -0.00350 0.00341 -0.00009 2.92262 R3 2.87707 0.00174 -0.00174 0.01511 0.01337 2.89044 R4 2.06472 0.00066 0.00050 0.00250 0.00300 2.06772 R5 2.07105 -0.00047 0.00003 -0.00251 -0.00249 2.06856 R6 2.06600 0.00018 0.00035 -0.00007 0.00028 2.06627 R7 2.07048 0.00023 0.00002 0.00072 0.00074 2.07121 R8 2.07408 -0.00180 -0.00130 -0.00285 -0.00415 2.06993 R9 2.07066 0.00006 0.00001 0.00002 0.00003 2.07069 R10 2.07129 0.00007 0.00039 -0.00045 -0.00006 2.07122 R11 2.67425 0.00196 0.00197 0.00102 0.00317 2.67743 R12 2.52770 -0.00019 -0.00201 0.00493 0.00295 2.53065 R13 2.66666 -0.00113 0.00025 -0.00256 -0.00217 2.66449 R14 2.80722 0.00122 0.00256 -0.00138 0.00118 2.80841 R15 2.53586 -0.00220 -0.00272 0.00012 -0.00263 2.53323 R16 2.82441 -0.00085 -0.00026 -0.00079 -0.00105 2.82336 R17 2.52814 -0.00136 -0.00198 0.00126 -0.00092 2.52723 R18 2.53001 -0.00262 -0.00142 -0.00188 -0.00346 2.52655 R19 2.64894 -0.00181 -0.00225 -0.00165 -0.00390 2.64504 R20 2.78305 0.00007 0.00018 0.00013 0.00031 2.78336 R21 3.26888 0.00175 0.00164 0.00168 0.00332 3.27219 R22 2.05467 0.00071 0.00000 0.00153 0.00154 2.05621 R23 2.06336 -0.00091 0.00010 -0.00214 -0.00204 2.06131 R24 2.06541 0.00044 -0.00011 0.00087 0.00076 2.06618 R25 3.40117 0.00018 0.00080 -0.00066 0.00014 3.40131 R26 2.78017 -0.01089 -0.00426 -0.03194 -0.03621 2.74396 R27 2.78534 -0.01026 -0.00542 -0.02530 -0.03072 2.75462 R28 2.06514 0.00029 0.00035 -0.00007 0.00028 2.06542 R29 2.06240 -0.00021 -0.00021 -0.00003 -0.00024 2.06217 R30 2.05650 -0.00039 -0.00014 -0.00075 -0.00089 2.05562 R31 2.64926 0.00011 -0.00033 0.00049 0.00016 2.64942 R32 2.65018 -0.00056 -0.00029 -0.00083 -0.00111 2.64907 R33 2.63418 -0.00042 -0.00093 0.00125 0.00032 2.63450 R34 2.05185 -0.00003 -0.00003 0.00017 0.00013 2.05198 R35 2.62740 -0.00001 -0.00086 0.00186 0.00100 2.62840 R36 2.05048 -0.00005 0.00006 -0.00024 -0.00018 2.05031 R37 2.62688 -0.00010 -0.00085 0.00161 0.00076 2.62763 R38 2.54743 0.00047 -0.00010 0.00128 0.00118 2.54862 R39 2.63500 -0.00029 -0.00085 0.00125 0.00041 2.63541 R40 2.05041 -0.00006 0.00006 -0.00025 -0.00019 2.05022 R41 2.05202 0.00016 -0.00008 0.00097 0.00089 2.05291 R42 2.52672 -0.00010 0.00012 -0.00019 -0.00006 2.52666 R43 2.05657 0.00098 0.00003 0.00277 0.00280 2.05937 R44 2.85992 0.00053 0.00067 0.00030 0.00097 2.86089 R45 2.05715 0.00013 0.00017 0.00007 0.00024 2.05739 R46 2.90982 -0.00050 -0.00041 -0.00141 -0.00182 2.90800 R47 2.70350 0.00021 -0.00030 0.00122 0.00092 2.70442 R48 2.08630 0.00010 0.00013 0.00008 0.00021 2.08650 R49 2.89659 -0.00048 -0.00023 -0.00083 -0.00106 2.89552 R50 2.06997 -0.00005 -0.00001 -0.00012 -0.00013 2.06984 R51 2.07361 0.00000 0.00013 -0.00032 -0.00019 2.07343 R52 2.91257 -0.00160 -0.00081 -0.00412 -0.00492 2.90765 R53 2.67884 -0.00008 -0.00057 0.00147 0.00090 2.67973 R54 2.08864 -0.00017 0.00003 -0.00033 -0.00030 2.08834 R55 2.85748 0.00051 0.00048 0.00051 0.00099 2.85847 R56 2.07502 0.00031 0.00042 -0.00061 -0.00019 2.07482 R57 2.07320 -0.00034 -0.00009 -0.00009 -0.00018 2.07301 R58 2.54837 0.00018 -0.00123 0.00313 0.00190 2.55027 R59 2.30399 -0.00321 -0.00172 -0.00103 -0.00276 2.30123 R60 1.84448 0.00088 -0.00081 0.00329 0.00247 1.84696 R61 1.84255 -0.00057 -0.00046 -0.00060 -0.00106 1.84149 R62 1.83095 -0.00003 -0.00078 0.00126 0.00047 1.83142 A1 1.94722 -0.00214 -0.00100 -0.01457 -0.01556 1.93166 A2 1.97353 -0.00005 0.00135 -0.00014 0.00128 1.97481 A3 1.88793 0.00064 0.00253 -0.00483 -0.00228 1.88565 A4 1.89471 0.00182 -0.00085 0.01549 0.01463 1.90935 A5 1.86980 0.00040 -0.00180 0.00912 0.00727 1.87707 A6 1.88692 -0.00062 -0.00039 -0.00448 -0.00494 1.88198 A7 1.94930 -0.00077 -0.00179 0.00027 -0.00152 1.94777 A8 1.94333 0.00017 0.00178 -0.00315 -0.00137 1.94196 A9 1.91178 0.00033 0.00019 0.00040 0.00059 1.91237 A10 1.87855 0.00022 -0.00037 0.00162 0.00125 1.87980 A11 1.88613 0.00019 0.00079 -0.00029 0.00050 1.88663 A12 1.89292 -0.00012 -0.00061 0.00127 0.00066 1.89358 A13 1.94700 0.00004 -0.00093 0.00472 0.00379 1.95079 A14 1.92488 -0.00016 -0.00094 0.00019 -0.00075 1.92412 A15 1.93337 -0.00029 0.00115 -0.00470 -0.00355 1.92981 A16 1.88313 0.00006 0.00029 -0.00075 -0.00046 1.88267 A17 1.88674 0.00019 0.00023 0.00065 0.00088 1.88762 A18 1.88678 0.00019 0.00025 -0.00014 0.00010 1.88688 A19 2.12538 0.00417 0.00039 0.01206 0.01238 2.13776 A20 2.03333 -0.00252 -0.00066 -0.00267 -0.00340 2.02993 A21 2.12297 -0.00166 0.00011 -0.00954 -0.00930 2.11367 A22 2.01622 0.00019 -0.00161 0.00611 0.00477 2.02099 A23 2.14465 0.00316 0.00139 0.01047 0.01171 2.15636 A24 2.12183 -0.00335 0.00033 -0.01655 -0.01635 2.10548 A25 2.13330 0.00055 0.00030 0.00396 0.00375 2.13705 A26 2.14228 -0.00147 -0.00049 -0.00626 -0.00732 2.13497 A27 2.00598 0.00095 -0.00023 0.00599 0.00519 2.01117 A28 2.04428 -0.00084 -0.00001 -0.00472 -0.00517 2.03911 A29 2.18866 0.00187 0.00116 0.00262 0.00527 2.19392 A30 2.03630 0.00204 0.00016 0.00730 0.00953 2.04584 A31 2.05214 -0.00339 -0.00052 -0.01076 -0.00922 2.04292 A32 2.05789 -0.00003 -0.00121 0.00472 0.00323 2.06112 A33 2.11997 -0.00431 0.00046 -0.02305 -0.02301 2.09696 A34 2.09880 0.00115 0.00006 0.00337 0.00268 2.10148 A35 2.01097 0.00289 0.00162 -0.00221 -0.00124 2.00973 A36 1.86591 0.00036 0.00058 0.00071 0.00129 1.86720 A37 1.91332 -0.00080 -0.00030 0.00156 0.00126 1.91459 A38 1.94984 0.00092 -0.00114 0.00186 0.00072 1.95056 A39 1.92866 0.00005 -0.00040 -0.00062 -0.00102 1.92764 A40 1.90688 -0.00061 0.00144 -0.00482 -0.00338 1.90350 A41 1.89932 0.00009 -0.00018 0.00123 0.00106 1.90038 A42 1.81054 0.00408 0.00367 0.01530 0.01895 1.82949 A43 1.91947 -0.00138 0.00053 -0.00122 -0.00067 1.91880 A44 1.80696 0.00089 0.00137 0.00741 0.00880 1.81576 A45 1.90674 -0.00080 0.00059 -0.00565 -0.00513 1.90161 A46 1.88274 -0.00153 0.00012 -0.00654 -0.00657 1.87617 A47 2.11273 -0.00039 -0.00497 -0.00520 -0.01024 2.10249 A48 1.84151 0.00116 0.00141 0.00377 0.00518 1.84669 A49 1.89348 -0.00077 -0.00079 -0.00217 -0.00297 1.89051 A50 1.89057 -0.00034 -0.00008 -0.00094 -0.00102 1.88954 A51 1.92764 -0.00013 -0.00096 0.00114 0.00018 1.92782 A52 1.94949 -0.00009 -0.00116 0.00201 0.00084 1.95033 A53 1.95632 0.00019 0.00159 -0.00353 -0.00195 1.95437 A54 2.09217 0.00006 0.00103 -0.00100 -0.00003 2.09214 A55 2.11739 -0.00029 -0.00103 0.00024 -0.00085 2.11654 A56 2.07260 0.00024 -0.00013 0.00173 0.00156 2.07416 A57 2.11227 -0.00020 -0.00005 -0.00106 -0.00111 2.11116 A58 2.08182 0.00011 0.00029 0.00044 0.00072 2.08254 A59 2.08905 0.00009 -0.00025 0.00066 0.00041 2.08946 A60 2.06993 0.00010 0.00015 0.00050 0.00065 2.07058 A61 2.12475 -0.00007 0.00004 -0.00072 -0.00068 2.12406 A62 2.08850 -0.00003 -0.00019 0.00023 0.00004 2.08855 A63 2.12951 -0.00016 -0.00008 -0.00062 -0.00071 2.12879 A64 2.07702 0.00009 0.00001 0.00035 0.00036 2.07738 A65 2.07665 0.00007 0.00007 0.00030 0.00036 2.07702 A66 2.07022 0.00014 0.00026 0.00009 0.00035 2.07057 A67 2.08887 -0.00005 -0.00017 0.00017 0.00000 2.08887 A68 2.12404 -0.00009 -0.00010 -0.00023 -0.00033 2.12371 A69 2.11158 -0.00013 -0.00019 -0.00037 -0.00056 2.11102 A70 2.09018 0.00007 0.00005 -0.00026 -0.00023 2.08996 A71 2.08081 0.00007 0.00015 0.00088 0.00102 2.08183 A72 2.16920 -0.00023 -0.00077 -0.00254 -0.00331 2.16589 A73 2.04016 0.00005 0.00210 -0.00251 -0.00041 2.03976 A74 2.07256 0.00019 -0.00112 0.00516 0.00404 2.07661 A75 2.19317 0.00005 0.00044 -0.00067 -0.00024 2.19292 A76 2.10346 -0.00028 -0.00015 -0.00162 -0.00178 2.10168 A77 1.98581 0.00024 -0.00025 0.00265 0.00239 1.98820 A78 1.96392 -0.00002 0.00020 -0.00042 -0.00021 1.96371 A79 1.83333 0.00083 -0.00015 0.00642 0.00627 1.83961 A80 1.88843 -0.00010 0.00006 0.00087 0.00092 1.88935 A81 1.95602 -0.00091 -0.00019 -0.00454 -0.00474 1.95128 A82 1.91073 0.00011 -0.00054 -0.00163 -0.00217 1.90856 A83 1.90876 0.00013 0.00067 -0.00029 0.00036 1.90912 A84 2.02529 -0.00098 -0.00068 -0.00397 -0.00466 2.02063 A85 1.89113 0.00034 0.00176 -0.00177 -0.00002 1.89111 A86 1.91350 0.00012 -0.00072 0.00076 0.00005 1.91355 A87 1.87491 0.00018 0.00083 -0.00090 -0.00007 1.87484 A88 1.88708 0.00048 -0.00061 0.00278 0.00217 1.88925 A89 1.86541 -0.00009 -0.00056 0.00369 0.00313 1.86854 A90 1.97312 -0.00001 0.00055 -0.00381 -0.00326 1.96986 A91 1.85427 0.00053 0.00008 0.00315 0.00322 1.85749 A92 1.90612 -0.00007 -0.00009 0.00104 0.00095 1.90707 A93 1.93612 -0.00082 -0.00244 -0.00040 -0.00284 1.93328 A94 1.88825 -0.00008 -0.00289 0.00263 -0.00026 1.88799 A95 1.90505 0.00048 0.00511 -0.00267 0.00244 1.90749 A96 1.96346 -0.00088 -0.00013 -0.00445 -0.00458 1.95887 A97 1.91787 -0.00024 0.00059 -0.00256 -0.00199 1.91588 A98 1.96154 0.00009 0.00001 -0.00257 -0.00255 1.95899 A99 1.87889 0.00059 0.00320 -0.00696 -0.00377 1.87512 A100 1.88056 0.00052 -0.00297 0.01366 0.01070 1.89126 A101 1.85656 0.00001 -0.00064 0.00326 0.00262 1.85918 A102 1.95275 0.00187 0.00161 0.00419 0.00545 1.95820 A103 2.19210 0.00016 0.00179 -0.00386 -0.00241 2.18969 A104 2.13772 -0.00196 -0.00333 0.00120 -0.00248 2.13524 A105 1.85213 0.00182 0.00228 0.00791 0.01019 1.86232 A106 1.84843 -0.00084 -0.00403 0.00596 0.00192 1.85035 A107 1.89184 0.00001 -0.00074 0.00237 0.00164 1.89347 D1 3.13943 -0.00034 -0.00371 -0.00088 -0.00458 3.13485 D2 -1.04311 -0.00047 -0.00418 -0.00080 -0.00497 -1.04808 D3 1.05050 -0.00030 -0.00368 -0.00095 -0.00462 1.04588 D4 -1.00205 0.00040 -0.00458 0.00834 0.00378 -0.99827 D5 1.09860 0.00026 -0.00505 0.00843 0.00339 1.10198 D6 -3.09098 0.00044 -0.00455 0.00827 0.00373 -3.08725 D7 1.08713 0.00002 -0.00249 -0.00063 -0.00315 1.08399 D8 -3.09541 -0.00011 -0.00297 -0.00055 -0.00354 -3.09895 D9 -1.00180 0.00006 -0.00247 -0.00070 -0.00319 -1.00499 D10 -3.07489 0.00005 -0.00425 0.01178 0.00752 -3.06737 D11 -0.98251 0.00004 -0.00512 0.01405 0.00892 -0.97359 D12 1.10563 -0.00002 -0.00469 0.01098 0.00629 1.11191 D13 1.02211 0.00027 -0.00468 0.01084 0.00621 1.02833 D14 3.11450 0.00026 -0.00555 0.01311 0.00761 3.12210 D15 -1.08056 0.00020 -0.00512 0.01005 0.00498 -1.07558 D16 -1.01170 -0.00014 -0.00284 0.00334 0.00045 -1.01125 D17 1.08068 -0.00015 -0.00372 0.00561 0.00185 1.08253 D18 -3.11437 -0.00021 -0.00328 0.00254 -0.00078 -3.11515 D19 2.80354 0.00023 0.01408 -0.04238 -0.02834 2.77520 D20 -0.39614 0.00008 0.01105 -0.04565 -0.03457 -0.43071 D21 -1.30900 -0.00120 0.01310 -0.04974 -0.03664 -1.34565 D22 1.77450 -0.00136 0.01007 -0.05301 -0.04288 1.73162 D23 0.71377 -0.00011 0.01033 -0.03321 -0.02294 0.69083 D24 -2.48591 -0.00026 0.00730 -0.03648 -0.02918 -2.51509 D25 3.05884 -0.00017 -0.00940 0.01520 0.00572 3.06455 D26 -0.11598 -0.00012 -0.00508 0.01568 0.01056 -0.10542 D27 -0.02170 0.00000 -0.00618 0.01836 0.01200 -0.00969 D28 3.08667 0.00005 -0.00186 0.01884 0.01685 3.10352 D29 -3.08807 -0.00081 -0.01732 0.01944 0.00208 -3.08599 D30 -0.00448 -0.00075 -0.02033 0.01695 -0.00328 -0.00776 D31 0.07078 -0.00015 0.01237 -0.05106 -0.03884 0.03193 D32 -3.13520 0.00038 0.00510 0.02205 0.02699 -3.10822 D33 -3.03807 -0.00034 0.00810 -0.05209 -0.04410 -3.08217 D34 0.03914 0.00020 0.00083 0.02101 0.02173 0.06087 D35 -1.15447 -0.00016 0.00722 -0.01675 -0.00953 -1.16400 D36 2.04181 -0.00029 0.00213 -0.01942 -0.01727 2.02455 D37 1.95193 -0.00003 0.01176 -0.01577 -0.00404 1.94789 D38 -1.13497 -0.00016 0.00668 -0.01845 -0.01177 -1.14675 D39 -0.08975 0.00113 0.00842 0.04647 0.05502 -0.03473 D40 3.11156 0.00071 0.01517 -0.02092 -0.00604 3.10551 D41 -2.11750 -0.00046 0.02006 -0.08217 -0.06211 -2.17961 D42 1.07326 -0.00074 0.02286 -0.10580 -0.08293 0.99032 D43 0.96403 0.00003 0.01331 -0.01401 -0.00071 0.96333 D44 -2.12840 -0.00024 0.01610 -0.03763 -0.02153 -2.14992 D45 0.06258 -0.00200 -0.03926 -0.00743 -0.04674 0.01584 D46 3.08245 0.00300 0.05558 -0.01641 0.03956 3.12201 D47 -0.01594 0.00183 0.04540 -0.02427 0.02119 0.00525 D48 -3.03482 -0.00356 -0.05018 -0.01636 -0.06615 -3.10097 D49 -2.92996 -0.00337 -0.06146 -0.09034 -0.15162 -3.08159 D50 0.57349 -0.00310 -0.06897 -0.01847 -0.08753 0.48596 D51 0.09974 0.00157 0.02562 -0.09775 -0.07203 0.02771 D52 -2.67999 0.00184 0.01811 -0.02588 -0.00794 -2.68793 D53 0.32515 0.00068 -0.03162 0.11513 0.08329 0.40843 D54 2.41617 0.00050 -0.03193 0.11566 0.08352 2.49970 D55 -1.76016 0.00067 -0.03309 0.11949 0.08618 -1.67398 D56 3.12192 0.00017 -0.02475 0.04801 0.02348 -3.13779 D57 -1.07024 -0.00001 -0.02505 0.04855 0.02371 -1.04652 D58 1.03661 0.00016 -0.02621 0.05237 0.02637 1.06299 D59 -1.27949 -0.00169 0.00602 -0.09887 -0.09304 -1.37253 D60 0.75802 -0.00108 0.00891 -0.09786 -0.08916 0.66886 D61 3.03900 -0.00182 0.00404 -0.09997 -0.09621 2.94278 D62 2.20241 -0.00002 -0.00084 -0.02701 -0.02758 2.17482 D63 -2.04327 0.00059 0.00205 -0.02600 -0.02371 -2.06698 D64 0.23771 -0.00015 -0.00282 -0.02812 -0.03076 0.20695 D65 -3.06924 -0.00060 0.00155 -0.00637 -0.00482 -3.07406 D66 -1.00343 -0.00052 0.00078 -0.00413 -0.00334 -1.00677 D67 1.12408 -0.00095 0.00219 -0.01027 -0.00808 1.11601 D68 1.16753 -0.00076 -0.00126 -0.01033 -0.01155 1.15598 D69 -3.04984 -0.00068 -0.00202 -0.00809 -0.01008 -3.05992 D70 -0.92233 -0.00111 -0.00062 -0.01423 -0.01481 -0.93715 D71 -1.16012 0.00157 0.00470 0.00600 0.01066 -1.14946 D72 0.90569 0.00165 0.00393 0.00824 0.01213 0.91782 D73 3.03320 0.00122 0.00534 0.00210 0.00740 3.04060 D74 -3.11758 -0.00010 0.00061 -0.00799 -0.00739 -3.12497 D75 0.03376 -0.00012 0.00198 -0.01218 -0.01021 0.02356 D76 -0.02390 0.00015 -0.00214 0.01499 0.01286 -0.01104 D77 3.12745 0.00014 -0.00077 0.01080 0.01004 3.13749 D78 3.10453 0.00015 -0.00048 0.01031 0.00982 3.11435 D79 0.00082 0.00002 -0.00083 0.00256 0.00173 0.00255 D80 0.01157 -0.00012 0.00225 -0.01298 -0.01075 0.00082 D81 -3.09215 -0.00025 0.00190 -0.02073 -0.01883 -3.11098 D82 0.01743 -0.00008 0.00089 -0.00707 -0.00617 0.01126 D83 -3.12851 -0.00004 0.00071 -0.00443 -0.00372 -3.13223 D84 -3.13396 -0.00007 -0.00048 -0.00286 -0.00334 -3.13730 D85 0.00329 -0.00002 -0.00067 -0.00022 -0.00089 0.00240 D86 0.00165 -0.00003 0.00031 -0.00324 -0.00292 -0.00127 D87 3.13843 0.00002 -0.00090 0.00353 0.00263 3.14106 D88 -3.13569 -0.00008 0.00049 -0.00582 -0.00533 -3.14101 D89 0.00109 -0.00002 -0.00073 0.00096 0.00023 0.00132 D90 -0.01359 0.00007 -0.00021 0.00517 0.00495 -0.00863 D91 3.11700 0.00009 -0.00091 0.00843 0.00752 3.12452 D92 3.13282 0.00001 0.00100 -0.00160 -0.00060 3.13222 D93 -0.01978 0.00004 0.00030 0.00166 0.00196 -0.01782 D94 0.00675 0.00001 -0.00109 0.00314 0.00204 0.00879 D95 3.11067 0.00014 -0.00075 0.01082 0.01007 3.12073 D96 -3.12361 -0.00002 -0.00038 -0.00019 -0.00058 -3.12418 D97 -0.01969 0.00011 -0.00004 0.00749 0.00745 -0.01224 D98 -3.10283 0.00000 -0.00527 0.00297 -0.00231 -3.10514 D99 -0.00532 0.00023 -0.00398 0.01410 0.01010 0.00477 D100 -0.01687 0.00013 -0.00003 0.00546 0.00544 -0.01142 D101 3.08064 0.00036 0.00126 0.01659 0.01785 3.09849 D102 -0.99721 -0.00015 0.00230 -0.00102 0.00129 -0.99592 D103 -3.12977 0.00043 0.00252 0.00057 0.00309 -3.12668 D104 1.11612 -0.00009 0.00180 -0.00274 -0.00094 1.11518 D105 2.18589 -0.00036 0.00108 -0.01140 -0.01032 2.17556 D106 0.05333 0.00023 0.00130 -0.00982 -0.00852 0.04480 D107 -1.98397 -0.00030 0.00058 -0.01312 -0.01255 -1.99652 D108 3.09555 -0.00012 0.00087 -0.00427 -0.00340 3.09215 D109 -1.07787 -0.00029 0.00285 -0.00950 -0.00665 -1.08452 D110 0.95208 -0.00014 0.00277 -0.00567 -0.00290 0.94918 D111 -1.12603 0.00030 0.00068 0.00054 0.00122 -1.12481 D112 0.98373 0.00013 0.00266 -0.00469 -0.00203 0.98170 D113 3.01369 0.00028 0.00258 -0.00086 0.00172 3.01541 D114 0.99502 -0.00006 0.00103 -0.00396 -0.00293 0.99209 D115 3.10478 -0.00023 0.00301 -0.00919 -0.00619 3.09860 D116 -1.14845 -0.00008 0.00293 -0.00537 -0.00243 -1.15088 D117 -3.07521 -0.00003 -0.01381 0.02422 0.01040 -3.06481 D118 1.07029 -0.00002 -0.01385 0.02317 0.00932 1.07961 D119 -1.05189 0.00035 -0.01350 0.02843 0.01493 -1.03695 D120 -1.16045 -0.00019 0.00820 -0.01731 -0.00911 -1.16955 D121 2.99528 0.00048 0.01086 -0.01665 -0.00578 2.98949 D122 0.94268 -0.00035 0.00484 -0.01575 -0.01091 0.93177 D123 3.00431 -0.00011 0.00574 -0.01168 -0.00594 2.99836 D124 0.87685 0.00055 0.00839 -0.01102 -0.00262 0.87423 D125 -1.17576 -0.00027 0.00238 -0.01012 -0.00774 -1.18350 D126 0.99683 -0.00034 0.00628 -0.01691 -0.01064 0.98619 D127 -1.13064 0.00033 0.00893 -0.01624 -0.00731 -1.13795 D128 3.09995 -0.00050 0.00291 -0.01535 -0.01244 3.08751 D129 -3.10349 0.00000 -0.00809 0.02557 0.01747 -3.08602 D130 -1.01042 0.00000 -0.00371 0.01209 0.00838 -1.00204 D131 1.05330 -0.00009 -0.00411 0.01286 0.00874 1.06204 D132 -1.02266 0.00010 -0.00933 0.02674 0.01741 -1.00525 D133 1.07041 0.00010 -0.00495 0.01326 0.00832 1.07872 D134 3.13413 0.00001 -0.00535 0.01403 0.00868 -3.14038 D135 1.06642 0.00015 -0.00634 0.02487 0.01853 1.08496 D136 -3.12369 0.00015 -0.00195 0.01140 0.00944 -3.11425 D137 -1.05997 0.00006 -0.00235 0.01216 0.00980 -1.05017 D138 -3.07141 -0.00020 -0.01328 0.03320 0.01992 -3.05149 D139 1.06092 -0.00004 -0.01256 0.03608 0.02353 1.08445 D140 -1.01809 0.00026 -0.01071 0.03478 0.02406 -0.99404 D141 -2.93881 -0.00100 -0.01835 0.02227 0.00393 -2.93488 D142 0.16571 0.00109 -0.01615 0.06860 0.05246 0.21816 D143 1.22888 -0.00054 -0.02119 0.03295 0.01176 1.24064 D144 -1.94979 0.00154 -0.01899 0.07928 0.06029 -1.88950 D145 -0.76707 -0.00110 -0.02056 0.02586 0.00530 -0.76177 D146 2.33745 0.00098 -0.01835 0.07219 0.05382 2.39127 D147 -3.13799 0.00107 -0.00559 0.04007 0.03449 -3.10350 D148 0.03934 -0.00099 -0.00782 -0.00446 -0.01229 0.02705 Item Value Threshold Converged? Maximum Force 0.010892 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.620935 0.001800 NO RMS Displacement 0.111221 0.001200 NO Predicted change in Energy=-2.110313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.463009 -3.265449 -0.058875 2 6 0 -1.257725 -4.470770 0.459739 3 1 0 -1.560819 -4.334986 1.502774 4 1 0 -2.163278 -4.632753 -0.131289 5 1 0 -0.637646 -5.372568 0.400042 6 6 0 -0.037693 -3.483737 -1.529719 7 1 0 0.594549 -2.667367 -1.895262 8 1 0 0.528789 -4.416741 -1.626125 9 1 0 -0.917998 -3.550972 -2.179225 10 6 0 -1.227332 -1.945754 0.058406 11 6 0 -0.576649 -0.687176 0.060874 12 6 0 -1.422504 0.440784 0.078284 13 7 0 -2.758124 0.337417 0.127840 14 6 0 -3.268653 -0.898623 0.119326 15 7 0 -2.563362 -2.033875 0.083071 16 7 0 -4.661303 -1.016584 0.195161 17 6 0 -5.288117 -2.347507 0.266932 18 1 0 -4.539104 -3.030669 0.662190 19 1 0 -6.155827 -2.310140 0.926875 20 1 0 -5.607490 -2.698761 -0.718000 21 16 0 -5.681868 0.245951 -0.407157 22 6 0 -5.656259 1.509542 0.874370 23 1 0 -6.351710 2.284553 0.542261 24 1 0 -6.002949 1.059950 1.806305 25 1 0 -4.640296 1.888993 0.958700 26 8 0 -5.118700 0.798859 -1.625993 27 8 0 -7.013338 -0.347350 -0.411074 28 6 0 -0.892746 1.837271 0.040933 29 6 0 -1.257528 2.749461 1.041176 30 6 0 -0.792396 4.063489 1.017741 31 6 0 0.033751 4.459577 -0.028764 32 6 0 0.406423 3.585495 -1.043920 33 6 0 -0.058214 2.271361 -0.998412 34 1 0 0.210443 1.584895 -1.796379 35 1 0 1.039707 3.938292 -1.851111 36 9 0 0.487744 5.729166 -0.059547 37 1 0 -1.060128 4.776903 1.790096 38 1 0 -1.906770 2.422572 1.847851 39 6 0 0.900622 -0.526337 0.081515 40 6 0 1.678230 -0.875059 1.111768 41 6 0 3.178392 -0.686373 1.188336 42 6 0 3.918679 -1.373576 0.027399 43 6 0 5.437390 -1.173122 -0.005957 44 6 0 5.842032 0.283239 -0.293632 45 6 0 7.341659 0.450356 -0.399740 46 8 0 7.711585 1.748203 -0.395509 47 1 0 8.682983 1.763767 -0.502238 48 8 0 8.148791 -0.456781 -0.492367 49 1 0 5.406463 0.608204 -1.247659 50 1 0 5.470357 0.976279 0.471184 51 8 0 5.934446 -2.041044 -1.011204 52 1 0 6.905564 -1.971126 -0.970693 53 1 0 5.865030 -1.463139 0.970907 54 1 0 3.731397 -2.451020 0.088614 55 1 0 3.505583 -1.028880 -0.928847 56 8 0 3.564772 -1.223665 2.457242 57 1 0 4.512034 -1.062542 2.583637 58 1 0 3.392160 0.396684 1.168527 59 1 0 1.241926 -1.311393 2.008747 60 1 0 1.356874 -0.054295 -0.788321 61 1 0 0.449310 -3.178490 0.538930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1722117 0.0557101 0.0446822 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3615.4788449589 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.38D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000553 0.000762 0.004172 Ang= -0.49 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.74916056 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565425 0.000795792 -0.000381241 2 6 0.000089061 0.000468643 -0.000213310 3 1 0.000445422 -0.000064377 -0.000215635 4 1 0.000018350 -0.000014691 0.000140803 5 1 0.000072735 0.000120842 -0.000030213 6 6 0.000900476 0.000285084 -0.000635629 7 1 0.000220372 -0.000015836 -0.000025391 8 1 0.000266427 -0.000155672 -0.000050377 9 1 0.000059970 0.000079362 0.000045910 10 6 -0.000704821 0.000190849 -0.000631754 11 6 0.000438701 -0.001079600 0.001550521 12 6 -0.001665968 0.004224575 0.001382893 13 7 0.002773165 -0.001007679 -0.000344959 14 6 -0.000859001 -0.002414450 -0.001944120 15 7 -0.002098673 0.000296380 0.000770868 16 7 0.001594877 0.000173801 -0.000362640 17 6 0.000395756 -0.001082237 0.000515553 18 1 0.000673484 0.000171984 0.000196428 19 1 -0.000348728 0.000540387 -0.000424183 20 1 -0.000532246 -0.000217452 0.000451001 21 16 0.002672105 -0.004239432 -0.002378795 22 6 -0.000661156 -0.002388026 0.001050308 23 1 -0.000389101 -0.000272435 -0.000385291 24 1 0.000156870 0.000051151 -0.000396616 25 1 -0.000434187 -0.000213927 -0.001070442 26 8 -0.008458268 0.005577412 -0.002827258 27 8 0.004580942 0.001922516 0.006415579 28 6 0.001146110 -0.001621515 0.000114220 29 6 -0.000087561 0.001043195 -0.000414499 30 6 -0.000347170 -0.000157116 0.000415595 31 6 0.000110993 -0.000442373 0.000422013 32 6 0.000447567 -0.000117304 0.000312929 33 6 0.000012930 0.000507987 -0.000620129 34 1 0.000472018 0.000899465 -0.000406102 35 1 -0.000009466 0.000059008 -0.000004015 36 9 0.000000329 0.000091937 0.000075455 37 1 -0.000016349 -0.000014347 -0.000079823 38 1 -0.000160256 0.000138404 0.000065008 39 6 -0.000506437 -0.001560498 -0.000209016 40 6 -0.000327820 -0.000333600 -0.000128399 41 6 0.000048127 -0.000037435 -0.000577205 42 6 -0.000322661 -0.000438813 0.000284927 43 6 -0.000862917 -0.000873848 0.000851651 44 6 0.000282329 -0.000544793 -0.000775233 45 6 -0.000144813 0.000196326 -0.000040583 46 8 -0.000653452 -0.000861919 0.000473764 47 1 0.000565916 0.000093452 0.000411974 48 8 0.000053924 0.000172264 -0.001738162 49 1 -0.000208881 0.000191454 0.000446159 50 1 -0.000538613 0.000189623 -0.000104579 51 8 0.000726658 0.000431480 0.001398693 52 1 0.000248365 0.000917996 -0.000694427 53 1 0.000460093 0.000286709 -0.000307980 54 1 -0.000087504 0.000141917 0.000023291 55 1 -0.000006787 -0.000009514 0.000114209 56 8 -0.000006313 -0.000139570 0.000258628 57 1 0.000191661 0.000512788 0.000123206 58 1 0.000093224 0.000036175 0.000007316 59 1 0.000109563 0.000073230 0.000038925 60 1 0.000105245 -0.001067894 0.000446835 61 1 -0.000560040 0.000504166 -0.000386657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008458268 RMS 0.001290253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010517562 RMS 0.001235409 Search for a local minimum. Step number 12 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -6.64D-04 DEPred=-2.11D-03 R= 3.15D-01 Trust test= 3.15D-01 RLast= 3.83D-01 DXMaxT set to 5.32D-01 ITU= 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00235 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00238 0.00241 0.00260 Eigenvalues --- 0.00271 0.00322 0.00362 0.00370 0.00401 Eigenvalues --- 0.00500 0.00506 0.00608 0.01000 0.01214 Eigenvalues --- 0.01260 0.01362 0.01414 0.01511 0.01552 Eigenvalues --- 0.01762 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01769 0.01801 0.01881 Eigenvalues --- 0.03128 0.03181 0.03262 0.03777 0.03923 Eigenvalues --- 0.04157 0.04531 0.04672 0.04726 0.04817 Eigenvalues --- 0.04923 0.05050 0.05171 0.05376 0.05382 Eigenvalues --- 0.05415 0.05553 0.05576 0.06089 0.06407 Eigenvalues --- 0.07004 0.07122 0.07455 0.07941 0.08103 Eigenvalues --- 0.08759 0.08998 0.09296 0.12093 0.12515 Eigenvalues --- 0.12834 0.15143 0.15799 0.15907 0.15968 Eigenvalues --- 0.15983 0.15994 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16022 Eigenvalues --- 0.16141 0.16246 0.16655 0.17139 0.17659 Eigenvalues --- 0.18210 0.19055 0.19540 0.19637 0.21723 Eigenvalues --- 0.21846 0.21967 0.22000 0.22035 0.22669 Eigenvalues --- 0.22972 0.23183 0.23643 0.23993 0.24680 Eigenvalues --- 0.24769 0.24868 0.24990 0.25000 0.25008 Eigenvalues --- 0.25028 0.25306 0.25770 0.26639 0.26830 Eigenvalues --- 0.27788 0.28288 0.28394 0.28496 0.28516 Eigenvalues --- 0.28519 0.28520 0.28553 0.28564 0.28664 Eigenvalues --- 0.29952 0.30284 0.30653 0.31406 0.32328 Eigenvalues --- 0.32374 0.33013 0.33710 0.34230 0.34599 Eigenvalues --- 0.34736 0.34761 0.34769 0.34805 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34831 0.34847 0.34959 0.36672 0.38306 Eigenvalues --- 0.38626 0.39100 0.39648 0.39844 0.39875 Eigenvalues --- 0.40296 0.41506 0.41737 0.41774 0.41789 Eigenvalues --- 0.41790 0.41829 0.46038 0.47472 0.53137 Eigenvalues --- 0.64639 0.75087 RFO step: Lambda=-1.25885085D-03 EMin= 1.61972473D-03 Quartic linear search produced a step of -0.39558. Iteration 1 RMS(Cart)= 0.12156176 RMS(Int)= 0.00430706 Iteration 2 RMS(Cart)= 0.00741258 RMS(Int)= 0.00006094 Iteration 3 RMS(Cart)= 0.00003529 RMS(Int)= 0.00005676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89895 -0.00016 -0.00116 -0.00041 -0.00156 2.89739 R2 2.92262 -0.00140 0.00004 -0.00162 -0.00159 2.92103 R3 2.89044 -0.00334 -0.00529 -0.00086 -0.00615 2.88429 R4 2.06772 -0.00007 -0.00119 0.00064 -0.00055 2.06717 R5 2.06856 0.00047 0.00098 -0.00016 0.00083 2.06939 R6 2.06627 0.00009 -0.00011 0.00006 -0.00005 2.06622 R7 2.07121 -0.00014 -0.00029 0.00024 -0.00005 2.07116 R8 2.06993 -0.00009 0.00164 -0.00121 0.00043 2.07036 R9 2.07069 -0.00006 -0.00001 0.00003 0.00001 2.07070 R10 2.07122 0.00009 0.00003 -0.00007 -0.00005 2.07118 R11 2.67743 -0.00159 -0.00126 -0.00018 -0.00140 2.67602 R12 2.53065 -0.00124 -0.00117 0.00066 -0.00052 2.53013 R13 2.66449 0.00276 0.00086 0.00072 0.00162 2.66611 R14 2.80841 0.00161 -0.00047 0.00266 0.00219 2.81060 R15 2.53323 -0.00134 0.00104 -0.00143 -0.00038 2.53286 R16 2.82336 0.00011 0.00041 -0.00081 -0.00039 2.82297 R17 2.52723 -0.00127 0.00036 -0.00075 -0.00042 2.52681 R18 2.52655 -0.00114 0.00137 -0.00212 -0.00080 2.52575 R19 2.64504 -0.00004 0.00154 -0.00075 0.00079 2.64583 R20 2.78336 0.00090 -0.00012 0.00128 0.00116 2.78452 R21 3.27219 -0.00027 -0.00131 0.00428 0.00297 3.27516 R22 2.05621 -0.00035 -0.00061 0.00093 0.00032 2.05653 R23 2.06131 -0.00038 0.00081 -0.00196 -0.00115 2.06016 R24 2.06618 0.00047 -0.00030 0.00127 0.00097 2.06715 R25 3.40131 -0.00010 -0.00005 0.00011 0.00005 3.40137 R26 2.74396 0.01052 0.01432 -0.01169 0.00263 2.74659 R27 2.75462 0.00810 0.01215 -0.01141 0.00075 2.75536 R28 2.06542 -0.00031 -0.00011 -0.00004 -0.00015 2.06527 R29 2.06217 -0.00002 0.00009 -0.00039 -0.00029 2.06187 R30 2.05562 0.00114 0.00035 0.00092 0.00127 2.05689 R31 2.64942 -0.00005 -0.00006 0.00061 0.00055 2.64997 R32 2.64907 0.00019 0.00044 -0.00013 0.00031 2.64938 R33 2.63450 -0.00070 -0.00013 -0.00036 -0.00049 2.63402 R34 2.05198 -0.00016 -0.00005 -0.00008 -0.00013 2.05185 R35 2.62840 -0.00073 -0.00040 0.00058 0.00018 2.62859 R36 2.05031 0.00003 0.00007 0.00001 0.00008 2.05039 R37 2.62763 -0.00059 -0.00030 0.00041 0.00011 2.62775 R38 2.54862 -0.00004 -0.00047 0.00174 0.00128 2.54989 R39 2.63541 -0.00058 -0.00016 0.00000 -0.00016 2.63525 R40 2.05022 0.00003 0.00008 -0.00001 0.00006 2.05028 R41 2.05291 -0.00066 -0.00035 -0.00019 -0.00054 2.05236 R42 2.52666 -0.00005 0.00003 -0.00080 -0.00078 2.52588 R43 2.05937 -0.00077 -0.00111 0.00136 0.00025 2.05962 R44 2.86089 -0.00014 -0.00038 0.00055 0.00017 2.86106 R45 2.05739 0.00006 -0.00009 0.00041 0.00032 2.05771 R46 2.90800 0.00056 0.00072 -0.00094 -0.00022 2.90778 R47 2.70442 -0.00028 -0.00036 0.00058 0.00022 2.70464 R48 2.08650 0.00001 -0.00008 0.00026 0.00018 2.08668 R49 2.89552 0.00000 0.00042 -0.00140 -0.00098 2.89454 R50 2.06984 -0.00005 0.00005 -0.00006 -0.00001 2.06983 R51 2.07343 0.00001 0.00007 0.00007 0.00015 2.07357 R52 2.90765 0.00094 0.00195 -0.00216 -0.00021 2.90744 R53 2.67973 -0.00063 -0.00035 0.00008 -0.00027 2.67946 R54 2.08834 -0.00002 0.00012 -0.00010 0.00002 2.08836 R55 2.85847 0.00082 -0.00039 0.00201 0.00162 2.86009 R56 2.07482 0.00033 0.00008 0.00052 0.00059 2.07541 R57 2.07301 -0.00038 0.00007 -0.00068 -0.00060 2.07241 R58 2.55027 -0.00112 -0.00075 0.00129 0.00054 2.55081 R59 2.30123 -0.00064 0.00109 -0.00102 0.00007 2.30131 R60 1.84696 -0.00066 -0.00098 0.00187 0.00089 1.84785 R61 1.84149 -0.00024 0.00042 0.00006 0.00048 1.84197 R62 1.83142 -0.00045 -0.00019 0.00075 0.00056 1.83198 A1 1.93166 0.00095 0.00616 -0.00177 0.00437 1.93603 A2 1.97481 -0.00067 -0.00051 -0.00044 -0.00097 1.97384 A3 1.88565 0.00021 0.00090 0.00355 0.00444 1.89010 A4 1.90935 -0.00043 -0.00579 -0.00071 -0.00649 1.90285 A5 1.87707 -0.00031 -0.00288 0.00069 -0.00218 1.87489 A6 1.88198 0.00025 0.00195 -0.00118 0.00079 1.88277 A7 1.94777 -0.00023 0.00060 -0.00305 -0.00244 1.94533 A8 1.94196 0.00017 0.00054 0.00043 0.00097 1.94293 A9 1.91237 0.00003 -0.00023 0.00162 0.00138 1.91375 A10 1.87980 0.00001 -0.00049 0.00051 0.00001 1.87981 A11 1.88663 0.00010 -0.00020 0.00005 -0.00015 1.88648 A12 1.89358 -0.00008 -0.00026 0.00050 0.00023 1.89382 A13 1.95079 -0.00020 -0.00150 -0.00208 -0.00358 1.94721 A14 1.92412 -0.00039 0.00030 0.00004 0.00034 1.92446 A15 1.92981 0.00004 0.00141 -0.00078 0.00062 1.93044 A16 1.88267 0.00028 0.00018 0.00069 0.00088 1.88354 A17 1.88762 0.00010 -0.00035 0.00098 0.00063 1.88825 A18 1.88688 0.00019 -0.00004 0.00131 0.00127 1.88815 A19 2.13776 -0.00066 -0.00490 0.00115 -0.00374 2.13402 A20 2.02993 -0.00130 0.00135 -0.00129 0.00006 2.02999 A21 2.11367 0.00198 0.00368 0.00020 0.00387 2.11754 A22 2.02099 -0.00101 -0.00189 0.00141 -0.00045 2.02054 A23 2.15636 -0.00303 -0.00463 -0.00307 -0.00774 2.14862 A24 2.10548 0.00403 0.00647 0.00147 0.00789 2.11337 A25 2.13705 -0.00108 -0.00148 -0.00141 -0.00272 2.13433 A26 2.13497 0.00378 0.00290 0.00158 0.00460 2.13957 A27 2.01117 -0.00270 -0.00205 -0.00017 -0.00210 2.00907 A28 2.03911 0.00045 0.00205 -0.00097 0.00102 2.04013 A29 2.19392 0.00129 -0.00208 0.00421 0.00243 2.19635 A30 2.04584 -0.00457 -0.00377 -0.00191 -0.00523 2.04060 A31 2.04292 0.00328 0.00365 -0.00149 0.00261 2.04553 A32 2.06112 -0.00167 -0.00128 -0.00320 -0.00459 2.05653 A33 2.09696 0.00313 0.00910 -0.00977 -0.00051 2.09645 A34 2.10148 -0.00483 -0.00106 -0.00953 -0.01028 2.09120 A35 2.00973 0.00187 0.00049 0.00619 0.00693 2.01666 A36 1.86720 0.00060 -0.00051 0.00316 0.00265 1.86985 A37 1.91459 -0.00097 -0.00050 -0.00396 -0.00445 1.91013 A38 1.95056 0.00047 -0.00029 0.00499 0.00470 1.95527 A39 1.92764 0.00002 0.00040 -0.00099 -0.00059 1.92705 A40 1.90350 -0.00027 0.00134 -0.00402 -0.00269 1.90081 A41 1.90038 0.00016 -0.00042 0.00079 0.00038 1.90076 A42 1.82949 -0.00719 -0.00750 -0.00472 -0.01221 1.81729 A43 1.91880 0.00226 0.00026 0.00185 0.00207 1.92087 A44 1.81576 0.00158 -0.00348 0.00907 0.00558 1.82135 A45 1.90161 0.00082 0.00203 -0.00314 -0.00109 1.90051 A46 1.87617 0.00216 0.00260 0.00073 0.00341 1.87958 A47 2.10249 -0.00075 0.00405 -0.00374 0.00033 2.10282 A48 1.84669 0.00007 -0.00205 0.00653 0.00449 1.85117 A49 1.89051 0.00069 0.00117 -0.00144 -0.00026 1.89025 A50 1.88954 0.00011 0.00040 -0.00253 -0.00212 1.88742 A51 1.92782 -0.00013 -0.00007 0.00032 0.00025 1.92807 A52 1.95033 -0.00039 -0.00033 -0.00120 -0.00153 1.94880 A53 1.95437 -0.00028 0.00077 -0.00133 -0.00056 1.95381 A54 2.09214 -0.00113 0.00001 -0.00214 -0.00212 2.09002 A55 2.11654 0.00179 0.00034 0.00245 0.00279 2.11934 A56 2.07416 -0.00068 -0.00062 -0.00034 -0.00095 2.07321 A57 2.11116 0.00043 0.00044 0.00016 0.00060 2.11176 A58 2.08254 -0.00031 -0.00029 -0.00060 -0.00089 2.08165 A59 2.08946 -0.00012 -0.00016 0.00044 0.00028 2.08974 A60 2.07058 -0.00004 -0.00026 0.00047 0.00022 2.07079 A61 2.12406 0.00008 0.00027 -0.00013 0.00014 2.12420 A62 2.08855 -0.00004 -0.00002 -0.00034 -0.00036 2.08818 A63 2.12879 0.00003 0.00028 -0.00099 -0.00071 2.12808 A64 2.07738 0.00001 -0.00014 0.00053 0.00038 2.07776 A65 2.07702 -0.00004 -0.00014 0.00047 0.00032 2.07734 A66 2.07057 0.00013 -0.00014 0.00065 0.00051 2.07108 A67 2.08887 -0.00008 0.00000 -0.00039 -0.00039 2.08848 A68 2.12371 -0.00005 0.00013 -0.00026 -0.00013 2.12358 A69 2.11102 0.00013 0.00022 0.00003 0.00025 2.11127 A70 2.08996 0.00032 0.00009 0.00071 0.00080 2.09076 A71 2.08183 -0.00046 -0.00040 -0.00079 -0.00120 2.08063 A72 2.16589 0.00002 0.00131 -0.00052 0.00076 2.16666 A73 2.03976 0.00063 0.00016 0.00130 0.00143 2.04119 A74 2.07661 -0.00063 -0.00160 -0.00007 -0.00169 2.07491 A75 2.19292 -0.00009 0.00010 -0.00080 -0.00069 2.19223 A76 2.10168 -0.00007 0.00071 -0.00069 0.00002 2.10170 A77 1.98820 0.00016 -0.00094 0.00168 0.00074 1.98894 A78 1.96371 0.00006 0.00008 -0.00087 -0.00079 1.96292 A79 1.83961 -0.00024 -0.00248 0.00349 0.00100 1.84061 A80 1.88935 -0.00007 -0.00036 0.00081 0.00045 1.88980 A81 1.95128 0.00007 0.00187 -0.00376 -0.00188 1.94940 A82 1.90856 0.00013 0.00086 -0.00007 0.00079 1.90935 A83 1.90912 0.00003 -0.00014 0.00064 0.00050 1.90962 A84 2.02063 0.00008 0.00184 -0.00402 -0.00217 2.01846 A85 1.89111 -0.00002 0.00001 0.00025 0.00025 1.89137 A86 1.91355 0.00002 -0.00002 0.00066 0.00064 1.91419 A87 1.87484 0.00003 0.00003 0.00008 0.00011 1.87495 A88 1.88925 -0.00006 -0.00086 0.00305 0.00219 1.89144 A89 1.86854 -0.00006 -0.00124 0.00022 -0.00101 1.86753 A90 1.96986 0.00052 0.00129 -0.00199 -0.00071 1.96915 A91 1.85749 -0.00072 -0.00127 0.00137 0.00010 1.85759 A92 1.90707 -0.00012 -0.00038 -0.00061 -0.00099 1.90609 A93 1.93328 0.00005 0.00112 -0.00355 -0.00243 1.93085 A94 1.88799 -0.00039 0.00010 -0.00168 -0.00158 1.88641 A95 1.90749 0.00068 -0.00096 0.00688 0.00592 1.91340 A96 1.95887 0.00203 0.00181 -0.00014 0.00168 1.96055 A97 1.91588 -0.00098 0.00079 -0.00418 -0.00338 1.91249 A98 1.95899 -0.00004 0.00101 0.00057 0.00157 1.96056 A99 1.87512 -0.00004 0.00149 -0.00012 0.00138 1.87650 A100 1.89126 -0.00134 -0.00423 0.00342 -0.00082 1.89044 A101 1.85918 0.00028 -0.00104 0.00052 -0.00052 1.85867 A102 1.95820 -0.00043 -0.00216 0.00388 0.00175 1.95994 A103 2.18969 0.00203 0.00095 0.00100 0.00197 2.19166 A104 2.13524 -0.00159 0.00098 -0.00537 -0.00438 2.13086 A105 1.86232 -0.00031 -0.00403 0.00643 0.00241 1.86472 A106 1.85035 -0.00114 -0.00076 -0.00194 -0.00270 1.84765 A107 1.89347 -0.00047 -0.00065 -0.00023 -0.00088 1.89260 D1 3.13485 0.00023 0.00181 0.00747 0.00928 -3.13905 D2 -1.04808 0.00021 0.00196 0.00633 0.00830 -1.03979 D3 1.04588 0.00024 0.00183 0.00828 0.01011 1.05599 D4 -0.99827 -0.00010 -0.00149 0.00488 0.00338 -0.99489 D5 1.10198 -0.00013 -0.00134 0.00374 0.00239 1.10437 D6 -3.08725 -0.00010 -0.00148 0.00569 0.00421 -3.08304 D7 1.08399 -0.00005 0.00124 0.00552 0.00677 1.09076 D8 -3.09895 -0.00008 0.00140 0.00438 0.00579 -3.09316 D9 -1.00499 -0.00005 0.00126 0.00633 0.00760 -0.99739 D10 -3.06737 -0.00036 -0.00298 0.00404 0.00107 -3.06630 D11 -0.97359 -0.00039 -0.00353 0.00358 0.00006 -0.97353 D12 1.11191 -0.00038 -0.00249 0.00474 0.00225 1.11416 D13 1.02833 0.00014 -0.00246 0.00635 0.00388 1.03221 D14 3.12210 0.00011 -0.00301 0.00589 0.00287 3.12497 D15 -1.07558 0.00012 -0.00197 0.00705 0.00506 -1.07051 D16 -1.01125 0.00024 -0.00018 0.00774 0.00757 -1.00367 D17 1.08253 0.00021 -0.00073 0.00728 0.00656 1.08909 D18 -3.11515 0.00022 0.00031 0.00844 0.00875 -3.10640 D19 2.77520 -0.00059 0.01121 -0.07130 -0.06008 2.71513 D20 -0.43071 -0.00029 0.01368 -0.07022 -0.05656 -0.48727 D21 -1.34565 -0.00016 0.01449 -0.07446 -0.05995 -1.40559 D22 1.73162 0.00014 0.01696 -0.07337 -0.05643 1.67519 D23 0.69083 -0.00062 0.00908 -0.07467 -0.06556 0.62527 D24 -2.51509 -0.00032 0.01154 -0.07358 -0.06205 -2.57713 D25 3.06455 0.00014 -0.00226 0.01811 0.01586 3.08041 D26 -0.10542 -0.00037 -0.00418 0.01006 0.00593 -0.09949 D27 -0.00969 -0.00005 -0.00475 0.01702 0.01232 0.00263 D28 3.10352 -0.00056 -0.00666 0.00897 0.00240 3.10592 D29 -3.08599 -0.00057 -0.00082 -0.01484 -0.01565 -3.10163 D30 -0.00776 -0.00038 0.00130 -0.01372 -0.01246 -0.02023 D31 0.03193 0.00063 0.01537 -0.01442 0.00101 0.03294 D32 -3.10822 -0.00099 -0.01068 -0.01322 -0.02385 -3.13206 D33 -3.08217 0.00124 0.01745 -0.00655 0.01099 -3.07118 D34 0.06087 -0.00038 -0.00859 -0.00535 -0.01387 0.04700 D35 -1.16400 0.00019 0.00377 -0.02453 -0.02076 -1.18476 D36 2.02455 -0.00018 0.00683 -0.04257 -0.03575 1.98880 D37 1.94789 -0.00042 0.00160 -0.03296 -0.03135 1.91655 D38 -1.14675 -0.00080 0.00466 -0.05099 -0.04634 -1.19308 D39 -0.03473 -0.00075 -0.02177 0.00844 -0.01332 -0.04805 D40 3.10551 0.00076 0.00239 0.00732 0.00982 3.11533 D41 -2.17961 0.00098 0.02457 -0.00669 0.01790 -2.16172 D42 0.99032 0.00159 0.03281 -0.00527 0.02756 1.01788 D43 0.96333 -0.00053 0.00028 -0.00557 -0.00531 0.95801 D44 -2.14992 0.00007 0.00852 -0.00415 0.00435 -2.14557 D45 0.01584 0.00030 0.01849 -0.00453 0.01400 0.02984 D46 3.12201 0.00059 -0.01565 0.02376 0.00792 3.12993 D47 0.00525 0.00029 -0.00838 0.00734 -0.00111 0.00413 D48 -3.10097 0.00014 0.02617 -0.02091 0.00513 -3.09585 D49 -3.08159 0.00149 0.05998 0.06311 0.12304 -2.95854 D50 0.48596 0.00058 0.03463 0.09700 0.13163 0.61759 D51 0.02771 0.00173 0.02849 0.08903 0.11751 0.14522 D52 -2.68793 0.00082 0.00314 0.12292 0.12611 -2.56183 D53 0.40843 0.00100 -0.03295 0.15150 0.11866 0.52709 D54 2.49970 0.00084 -0.03304 0.14996 0.11702 2.61672 D55 -1.67398 0.00068 -0.03409 0.15154 0.11755 -1.55643 D56 -3.13779 0.00027 -0.00929 0.11586 0.10648 -3.03131 D57 -1.04652 0.00010 -0.00938 0.11432 0.10484 -0.94168 D58 1.06299 -0.00006 -0.01043 0.11591 0.10537 1.16835 D59 -1.37253 0.00247 0.03680 0.02604 0.06291 -1.30962 D60 0.66886 0.00062 0.03527 0.02071 0.05605 0.72491 D61 2.94278 0.00221 0.03806 0.02349 0.06167 3.00445 D62 2.17482 0.00121 0.01091 0.06182 0.07262 2.24744 D63 -2.06698 -0.00064 0.00938 0.05649 0.06576 -2.00122 D64 0.20695 0.00095 0.01217 0.05926 0.07138 0.27833 D65 -3.07406 -0.00035 0.00191 -0.01112 -0.00921 -3.08326 D66 -1.00677 -0.00012 0.00132 -0.00800 -0.00667 -1.01344 D67 1.11601 0.00001 0.00320 -0.01195 -0.00875 1.10726 D68 1.15598 0.00041 0.00457 -0.00928 -0.00473 1.15125 D69 -3.05992 0.00064 0.00399 -0.00616 -0.00219 -3.06211 D70 -0.93715 0.00078 0.00586 -0.01011 -0.00427 -0.94142 D71 -1.14946 -0.00084 -0.00422 -0.00270 -0.00691 -1.15637 D72 0.91782 -0.00061 -0.00480 0.00042 -0.00437 0.91345 D73 3.04060 -0.00048 -0.00293 -0.00354 -0.00645 3.03415 D74 -3.12497 0.00012 0.00292 -0.00067 0.00224 -3.12273 D75 0.02356 0.00023 0.00404 -0.00021 0.00382 0.02738 D76 -0.01104 -0.00043 -0.00509 -0.00201 -0.00710 -0.01814 D77 3.13749 -0.00032 -0.00397 -0.00155 -0.00552 3.13197 D78 3.11435 -0.00026 -0.00388 -0.00018 -0.00407 3.11028 D79 0.00255 0.00008 -0.00068 0.00191 0.00121 0.00376 D80 0.00082 0.00034 0.00425 0.00126 0.00552 0.00634 D81 -3.11098 0.00068 0.00745 0.00335 0.01080 -3.10018 D82 0.01126 0.00022 0.00244 0.00131 0.00375 0.01501 D83 -3.13223 0.00014 0.00147 0.00110 0.00257 -3.12966 D84 -3.13730 0.00011 0.00132 0.00085 0.00216 -3.13514 D85 0.00240 0.00003 0.00035 0.00064 0.00099 0.00338 D86 -0.00127 0.00009 0.00116 0.00017 0.00133 0.00005 D87 3.14106 -0.00015 -0.00104 -0.00130 -0.00234 3.13872 D88 -3.14101 0.00017 0.00211 0.00038 0.00248 -3.13853 D89 0.00132 -0.00007 -0.00009 -0.00110 -0.00119 0.00013 D90 -0.00863 -0.00018 -0.00196 -0.00090 -0.00286 -0.01150 D91 3.12452 -0.00027 -0.00297 -0.00151 -0.00448 3.12003 D92 3.13222 0.00006 0.00024 0.00057 0.00081 3.13302 D93 -0.01782 -0.00004 -0.00078 -0.00004 -0.00081 -0.01863 D94 0.00879 -0.00005 -0.00081 0.00017 -0.00064 0.00815 D95 3.12073 -0.00037 -0.00398 -0.00188 -0.00587 3.11487 D96 -3.12418 0.00005 0.00023 0.00079 0.00101 -3.12317 D97 -0.01224 -0.00027 -0.00295 -0.00126 -0.00421 -0.01645 D98 -3.10514 -0.00032 0.00091 -0.01141 -0.01049 -3.11562 D99 0.00477 -0.00035 -0.00399 -0.00323 -0.00721 -0.00244 D100 -0.01142 0.00010 -0.00215 0.00701 0.00485 -0.00657 D101 3.09849 0.00006 -0.00706 0.01519 0.00813 3.10661 D102 -0.99592 -0.00017 -0.00051 -0.01414 -0.01465 -1.01057 D103 -3.12668 -0.00013 -0.00122 -0.01131 -0.01254 -3.13922 D104 1.11518 -0.00001 0.00037 -0.01422 -0.01385 1.10133 D105 2.17556 -0.00013 0.00408 -0.02182 -0.01774 2.15783 D106 0.04480 -0.00009 0.00337 -0.01899 -0.01562 0.02918 D107 -1.99652 0.00002 0.00497 -0.02190 -0.01693 -2.01345 D108 3.09215 0.00001 0.00134 -0.00910 -0.00775 3.08440 D109 -1.08452 0.00009 0.00263 -0.01150 -0.00887 -1.09340 D110 0.94918 0.00002 0.00115 -0.01073 -0.00959 0.93960 D111 -1.12481 -0.00021 -0.00048 -0.00782 -0.00830 -1.13310 D112 0.98170 -0.00013 0.00080 -0.01022 -0.00942 0.97229 D113 3.01541 -0.00020 -0.00068 -0.00945 -0.01013 3.00528 D114 0.99209 -0.00003 0.00116 -0.00951 -0.00836 0.98373 D115 3.09860 0.00005 0.00245 -0.01192 -0.00947 3.08912 D116 -1.15088 -0.00002 0.00096 -0.01115 -0.01019 -1.16107 D117 -3.06481 0.00017 -0.00411 0.03338 0.02927 -3.03555 D118 1.07961 0.00021 -0.00369 0.03436 0.03067 1.11029 D119 -1.03695 -0.00003 -0.00591 0.03647 0.03056 -1.00639 D120 -1.16955 0.00000 0.00360 -0.01921 -0.01561 -1.18516 D121 2.98949 0.00012 0.00229 -0.01452 -0.01223 2.97726 D122 0.93177 -0.00023 0.00432 -0.02307 -0.01875 0.91302 D123 2.99836 -0.00005 0.00235 -0.01695 -0.01459 2.98377 D124 0.87423 0.00007 0.00104 -0.01225 -0.01121 0.86301 D125 -1.18350 -0.00028 0.00306 -0.02080 -0.01774 -1.20124 D126 0.98619 0.00004 0.00421 -0.01878 -0.01458 0.97161 D127 -1.13795 0.00015 0.00289 -0.01409 -0.01120 -1.14914 D128 3.08751 -0.00020 0.00492 -0.02264 -0.01772 3.06979 D129 -3.08602 -0.00049 -0.00691 -0.01980 -0.02671 -3.11273 D130 -1.00204 0.00010 -0.00332 -0.02285 -0.02617 -1.02821 D131 1.06204 -0.00021 -0.00346 -0.02460 -0.02806 1.03398 D132 -1.00525 -0.00103 -0.00689 -0.02186 -0.02874 -1.03399 D133 1.07872 -0.00043 -0.00329 -0.02491 -0.02820 1.05052 D134 -3.14038 -0.00075 -0.00343 -0.02665 -0.03009 3.11272 D135 1.08496 -0.00040 -0.00733 -0.01660 -0.02393 1.06103 D136 -3.11425 0.00019 -0.00374 -0.01966 -0.02339 -3.13764 D137 -1.05017 -0.00012 -0.00388 -0.02140 -0.02528 -1.07545 D138 -3.05149 -0.00044 -0.00788 -0.02216 -0.03004 -3.08153 D139 1.08445 -0.00065 -0.00931 -0.01848 -0.02779 1.05666 D140 -0.99404 -0.00063 -0.00952 -0.01856 -0.02807 -1.02211 D141 -2.93488 0.00001 -0.00155 0.01336 0.01179 -2.92309 D142 0.21816 -0.00038 -0.02075 0.06138 0.04064 0.25881 D143 1.24064 0.00003 -0.00465 0.01872 0.01405 1.25469 D144 -1.88950 -0.00036 -0.02385 0.06673 0.04290 -1.84660 D145 -0.76177 0.00038 -0.00210 0.01647 0.01436 -0.74741 D146 2.39127 -0.00001 -0.02129 0.06449 0.04321 2.43448 D147 -3.10350 -0.00037 -0.01364 0.02671 0.01303 -3.09048 D148 0.02705 0.00003 0.00486 -0.01953 -0.01463 0.01242 Item Value Threshold Converged? Maximum Force 0.010518 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.656807 0.001800 NO RMS Displacement 0.124592 0.001200 NO Predicted change in Energy=-1.268274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.426978 -3.230247 -0.021620 2 6 0 -1.172055 -4.425359 0.584488 3 1 0 -1.425361 -4.248581 1.635093 4 1 0 -2.102804 -4.627476 0.047488 5 1 0 -0.539431 -5.318859 0.532681 6 6 0 -0.078837 -3.491238 -1.504863 7 1 0 0.519810 -2.676728 -1.927363 8 1 0 0.497048 -4.418393 -1.602052 9 1 0 -0.991490 -3.591148 -2.103480 10 6 0 -1.206959 -1.922530 0.083725 11 6 0 -0.568568 -0.658540 0.074014 12 6 0 -1.425719 0.461739 0.101425 13 7 0 -2.758804 0.341718 0.171891 14 6 0 -3.255812 -0.899542 0.158683 15 7 0 -2.541324 -2.028223 0.113949 16 7 0 -4.647407 -1.026081 0.246787 17 6 0 -5.256853 -2.348823 0.470721 18 1 0 -4.546478 -2.935172 1.050285 19 1 0 -6.190261 -2.229796 1.021262 20 1 0 -5.463422 -2.869739 -0.468729 21 16 0 -5.669457 0.148523 -0.514456 22 6 0 -5.558706 1.588818 0.559330 23 1 0 -6.241585 2.331927 0.139944 24 1 0 -5.881080 1.295984 1.559737 25 1 0 -4.528418 1.939768 0.550411 26 8 0 -5.141128 0.495547 -1.823240 27 8 0 -7.013375 -0.401150 -0.381312 28 6 0 -0.915661 1.865705 0.083679 29 6 0 -1.281986 2.752107 1.106690 30 6 0 -0.839316 4.073805 1.103911 31 6 0 -0.037508 4.506333 0.052782 32 6 0 0.330923 3.660362 -0.987508 33 6 0 -0.109366 2.337430 -0.961759 34 1 0 0.152172 1.675701 -1.782277 35 1 0 0.941166 4.041956 -1.799380 36 9 0 0.392792 5.785169 0.040277 37 1 0 -1.106675 4.766423 1.895154 38 1 0 -1.913680 2.397461 1.915475 39 6 0 0.909670 -0.494929 0.085163 40 6 0 1.691914 -0.813915 1.120993 41 6 0 3.193787 -0.632019 1.180250 42 6 0 3.921732 -1.379586 0.049351 43 6 0 5.439587 -1.181664 -0.006585 44 6 0 5.840589 0.252383 -0.393673 45 6 0 7.341438 0.425124 -0.484646 46 8 0 7.704179 1.723388 -0.555127 47 1 0 8.676402 1.740686 -0.658335 48 8 0 8.156713 -0.478073 -0.535586 49 1 0 5.419199 0.499538 -1.377301 50 1 0 5.449802 0.998354 0.308825 51 8 0 5.930565 -2.111645 -0.957661 52 1 0 6.900668 -2.017521 -0.946093 53 1 0 5.871936 -1.402619 0.986149 54 1 0 3.734965 -2.452243 0.168592 55 1 0 3.498741 -1.086035 -0.919639 56 8 0 3.585698 -1.112769 2.470100 57 1 0 4.529374 -0.927598 2.592605 58 1 0 3.415012 0.447409 1.108099 59 1 0 1.259351 -1.220119 2.033994 60 1 0 1.365189 -0.059442 -0.804075 61 1 0 0.515687 -3.103403 0.518669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1703489 0.0557703 0.0447313 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3614.6329610621 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.39D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006456 -0.000724 -0.002577 Ang= 0.80 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75022837 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141069 0.000862025 0.000036604 2 6 0.000305792 0.000205081 0.000066736 3 1 0.000286705 -0.000149105 -0.000066935 4 1 0.000067648 0.000032611 0.000054273 5 1 0.000090101 0.000093575 -0.000044148 6 6 0.000484640 0.000079974 -0.000287595 7 1 0.000010523 0.000060885 0.000142488 8 1 0.000147750 -0.000116869 -0.000045006 9 1 0.000011491 0.000043837 -0.000019384 10 6 -0.000597228 -0.000828419 -0.001010210 11 6 0.001045580 -0.000853494 0.000784727 12 6 -0.001287981 0.002345396 0.000640427 13 7 -0.000710736 0.000007735 0.000232480 14 6 -0.000320367 -0.002193570 -0.000121424 15 7 -0.000407436 0.000907646 0.000777269 16 7 0.002511682 0.000632898 0.000013149 17 6 -0.001175232 0.000106677 -0.000316644 18 1 0.000305868 -0.000286512 0.000378934 19 1 -0.000388634 0.000546749 -0.000971486 20 1 -0.000810307 -0.000542783 0.000520819 21 16 0.005901733 -0.005325839 -0.005028751 22 6 -0.000164269 -0.000380430 -0.000217726 23 1 -0.000141749 0.000099475 0.000361494 24 1 0.000062019 -0.000073469 -0.000203122 25 1 0.000418854 -0.000255248 -0.000043009 26 8 -0.009447497 0.003893531 -0.001920094 27 8 0.004028430 0.001417485 0.006480645 28 6 0.000279587 -0.000616434 0.000110569 29 6 0.000063753 0.000410913 -0.000261508 30 6 -0.000407639 0.000104680 0.000036114 31 6 0.000052140 -0.000161227 0.000156250 32 6 0.000450857 -0.000077472 -0.000002935 33 6 0.000028477 0.000061035 -0.000314435 34 1 0.000193669 0.000191237 -0.000187103 35 1 -0.000016675 0.000000414 0.000020838 36 9 0.000019350 -0.000218239 0.000704232 37 1 0.000003454 -0.000025780 -0.000011906 38 1 -0.000061912 0.000093772 0.000009336 39 6 -0.000549282 -0.000224057 -0.000370094 40 6 0.000077557 -0.000590474 -0.000382526 41 6 0.000217399 -0.000092196 -0.000561677 42 6 -0.000340707 -0.000090814 0.000363719 43 6 -0.000672320 -0.000278310 0.000555286 44 6 0.001075281 -0.001008709 -0.001654345 45 6 -0.003662337 0.002650027 0.000203202 46 8 0.000696131 -0.001092971 -0.000029301 47 1 0.000869315 0.000177009 0.000992131 48 8 0.001402067 -0.000599706 -0.000585243 49 1 -0.000465206 -0.000145826 0.000179573 50 1 -0.000269930 0.000130008 0.000030085 51 8 0.000527939 -0.000126614 0.000377418 52 1 0.000130791 0.000343630 -0.000241095 53 1 -0.000032469 0.000016478 0.000083738 54 1 0.000013142 0.000050264 0.000006114 55 1 -0.000066768 -0.000020435 -0.000050370 56 8 -0.000015736 -0.000064202 -0.000181586 57 1 0.000318480 0.000561701 0.000460829 58 1 0.000149282 0.000007425 0.000106030 59 1 0.000025307 0.000077718 0.000049661 60 1 0.000052017 -0.000204181 0.000143890 61 1 -0.000171323 0.000431496 0.000050600 ------------------------------------------------------------------- Cartesian Forces: Max 0.009447497 RMS 0.001336951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010321394 RMS 0.000855695 Search for a local minimum. Step number 13 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -1.07D-03 DEPred=-1.27D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 8.9527D-01 1.3996D+00 Trust test= 8.42D-01 RLast= 4.67D-01 DXMaxT set to 8.95D-01 ITU= 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00235 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00238 0.00238 0.00242 0.00260 Eigenvalues --- 0.00284 0.00338 0.00362 0.00370 0.00461 Eigenvalues --- 0.00503 0.00524 0.00974 0.01085 0.01217 Eigenvalues --- 0.01272 0.01362 0.01501 0.01549 0.01607 Eigenvalues --- 0.01760 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01859 0.01927 Eigenvalues --- 0.03174 0.03211 0.03262 0.03772 0.03821 Eigenvalues --- 0.04176 0.04293 0.04668 0.04731 0.04782 Eigenvalues --- 0.04810 0.05067 0.05172 0.05378 0.05403 Eigenvalues --- 0.05427 0.05549 0.05585 0.06089 0.06392 Eigenvalues --- 0.06987 0.07093 0.07437 0.07942 0.08147 Eigenvalues --- 0.08740 0.08988 0.09307 0.12167 0.12516 Eigenvalues --- 0.12828 0.14879 0.15689 0.15876 0.15925 Eigenvalues --- 0.15984 0.15992 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16010 0.16021 Eigenvalues --- 0.16067 0.16421 0.16654 0.17227 0.17694 Eigenvalues --- 0.18083 0.19071 0.19509 0.19626 0.21706 Eigenvalues --- 0.21764 0.21914 0.22001 0.22028 0.22413 Eigenvalues --- 0.22996 0.23067 0.23676 0.24003 0.24663 Eigenvalues --- 0.24827 0.24952 0.24985 0.25000 0.25009 Eigenvalues --- 0.25052 0.25468 0.25753 0.26805 0.27195 Eigenvalues --- 0.27951 0.28182 0.28363 0.28488 0.28508 Eigenvalues --- 0.28519 0.28520 0.28551 0.28645 0.28721 Eigenvalues --- 0.29705 0.30470 0.30853 0.31066 0.32328 Eigenvalues --- 0.32377 0.32953 0.33848 0.34239 0.34630 Eigenvalues --- 0.34705 0.34761 0.34788 0.34804 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34838 0.34866 0.34998 0.36648 0.38305 Eigenvalues --- 0.38637 0.39033 0.39542 0.39873 0.39904 Eigenvalues --- 0.40308 0.41572 0.41720 0.41759 0.41789 Eigenvalues --- 0.41790 0.41812 0.46034 0.46238 0.57845 Eigenvalues --- 0.64661 0.75029 RFO step: Lambda=-1.84223237D-03 EMin= 8.90543488D-04 Quartic linear search produced a step of -0.06780. Iteration 1 RMS(Cart)= 0.12428710 RMS(Int)= 0.00483506 Iteration 2 RMS(Cart)= 0.00680577 RMS(Int)= 0.00010883 Iteration 3 RMS(Cart)= 0.00004270 RMS(Int)= 0.00010408 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89739 0.00028 0.00011 -0.00169 -0.00159 2.89580 R2 2.92103 -0.00060 0.00011 -0.00292 -0.00282 2.91822 R3 2.88429 -0.00174 0.00042 -0.01083 -0.01042 2.87387 R4 2.06717 -0.00032 0.00004 -0.00193 -0.00189 2.06528 R5 2.06939 0.00033 -0.00006 0.00177 0.00172 2.07111 R6 2.06622 0.00007 0.00000 -0.00014 -0.00014 2.06608 R7 2.07116 -0.00014 0.00000 -0.00022 -0.00021 2.07095 R8 2.07036 -0.00010 -0.00003 -0.00021 -0.00024 2.07013 R9 2.07070 -0.00002 0.00000 0.00005 0.00005 2.07075 R10 2.07118 0.00002 0.00000 -0.00004 -0.00003 2.07114 R11 2.67602 -0.00041 0.00010 0.00014 0.00021 2.67623 R12 2.53013 -0.00026 0.00004 -0.00229 -0.00231 2.52781 R13 2.66611 0.00070 -0.00011 0.00345 0.00336 2.66948 R14 2.81060 0.00089 -0.00015 0.00590 0.00575 2.81636 R15 2.53286 -0.00068 0.00003 -0.00374 -0.00366 2.52920 R16 2.82297 -0.00035 0.00003 -0.00184 -0.00182 2.82115 R17 2.52681 -0.00069 0.00003 -0.00501 -0.00495 2.52186 R18 2.52575 -0.00120 0.00005 -0.00545 -0.00542 2.52033 R19 2.64583 0.00011 -0.00005 0.00048 0.00043 2.64625 R20 2.78452 -0.00074 -0.00008 -0.00096 -0.00104 2.78348 R21 3.27516 -0.00040 -0.00020 0.00343 0.00323 3.27839 R22 2.05653 0.00023 -0.00002 0.00100 0.00098 2.05751 R23 2.06016 -0.00047 0.00008 -0.00252 -0.00244 2.05772 R24 2.06715 0.00065 -0.00007 0.00259 0.00253 2.06967 R25 3.40137 0.00016 0.00000 -0.00028 -0.00029 3.40108 R26 2.74659 0.01032 -0.00018 0.01584 0.01567 2.76226 R27 2.75536 0.00770 -0.00005 0.00815 0.00810 2.76346 R28 2.06527 0.00001 0.00001 -0.00006 -0.00005 2.06522 R29 2.06187 0.00006 0.00002 -0.00031 -0.00029 2.06159 R30 2.05689 -0.00011 -0.00009 0.00150 0.00141 2.05830 R31 2.64997 -0.00002 -0.00004 0.00032 0.00028 2.65025 R32 2.64938 -0.00017 -0.00002 -0.00014 -0.00016 2.64922 R33 2.63402 -0.00049 0.00003 -0.00215 -0.00211 2.63190 R34 2.05185 -0.00008 0.00001 -0.00046 -0.00045 2.05140 R35 2.62859 -0.00067 -0.00001 -0.00190 -0.00191 2.62667 R36 2.05039 0.00001 -0.00001 0.00010 0.00010 2.05048 R37 2.62775 -0.00059 -0.00001 -0.00189 -0.00190 2.62585 R38 2.54989 -0.00074 -0.00009 -0.00056 -0.00065 2.54925 R39 2.63525 -0.00049 0.00001 -0.00171 -0.00169 2.63355 R40 2.05028 0.00001 0.00000 0.00007 0.00007 2.05035 R41 2.05236 -0.00027 0.00004 -0.00134 -0.00131 2.05106 R42 2.52588 0.00022 0.00005 -0.00016 -0.00011 2.52577 R43 2.05962 -0.00019 -0.00002 -0.00012 -0.00013 2.05949 R44 2.86106 -0.00018 -0.00001 0.00021 0.00020 2.86126 R45 2.05771 0.00000 -0.00002 0.00042 0.00040 2.05810 R46 2.90778 0.00079 0.00001 0.00189 0.00191 2.90969 R47 2.70464 -0.00034 -0.00001 -0.00058 -0.00059 2.70404 R48 2.08668 -0.00009 -0.00001 -0.00016 -0.00017 2.08651 R49 2.89454 0.00028 0.00007 -0.00089 -0.00083 2.89372 R50 2.06983 -0.00002 0.00000 -0.00018 -0.00018 2.06965 R51 2.07357 -0.00001 -0.00001 0.00027 0.00026 2.07383 R52 2.90744 0.00083 0.00001 0.00137 0.00138 2.90882 R53 2.67946 -0.00052 0.00002 -0.00201 -0.00200 2.67747 R54 2.08836 -0.00005 0.00000 -0.00036 -0.00037 2.08799 R55 2.86009 -0.00040 -0.00011 0.00051 0.00040 2.86049 R56 2.07541 0.00008 -0.00004 0.00125 0.00121 2.07663 R57 2.07241 -0.00022 0.00004 -0.00147 -0.00143 2.07098 R58 2.55081 -0.00131 -0.00004 -0.00354 -0.00357 2.54723 R59 2.30131 -0.00054 0.00000 -0.00244 -0.00245 2.29886 R60 1.84785 -0.00121 -0.00006 -0.00203 -0.00210 1.84575 R61 1.84197 -0.00011 -0.00003 -0.00067 -0.00070 1.84127 R62 1.83198 -0.00077 -0.00004 -0.00168 -0.00172 1.83027 A1 1.93603 0.00046 -0.00030 0.00590 0.00557 1.94160 A2 1.97384 -0.00073 0.00007 -0.00208 -0.00201 1.97184 A3 1.89010 0.00016 -0.00030 0.01042 0.01011 1.90021 A4 1.90285 0.00012 0.00044 -0.01207 -0.01163 1.89122 A5 1.87489 -0.00017 0.00015 -0.00375 -0.00366 1.87124 A6 1.88277 0.00019 -0.00005 0.00159 0.00150 1.88427 A7 1.94533 0.00001 0.00017 -0.00380 -0.00363 1.94170 A8 1.94293 0.00005 -0.00007 0.00215 0.00209 1.94501 A9 1.91375 0.00001 -0.00009 0.00195 0.00186 1.91560 A10 1.87981 -0.00004 0.00000 0.00004 0.00004 1.87985 A11 1.88648 -0.00003 0.00001 -0.00092 -0.00091 1.88557 A12 1.89382 -0.00001 -0.00002 0.00056 0.00054 1.89435 A13 1.94721 0.00018 0.00024 -0.00564 -0.00540 1.94181 A14 1.92446 -0.00029 -0.00002 -0.00049 -0.00051 1.92395 A15 1.93044 0.00001 -0.00004 0.00140 0.00136 1.93180 A16 1.88354 0.00007 -0.00006 0.00160 0.00153 1.88507 A17 1.88825 -0.00009 -0.00004 0.00028 0.00024 1.88848 A18 1.88815 0.00012 -0.00009 0.00311 0.00303 1.89118 A19 2.13402 0.00149 0.00025 0.00155 0.00186 2.13588 A20 2.02999 -0.00200 0.00000 -0.00637 -0.00632 2.02367 A21 2.11754 0.00050 -0.00026 0.00442 0.00403 2.12157 A22 2.02054 -0.00064 0.00003 -0.00238 -0.00240 2.01815 A23 2.14862 0.00032 0.00052 -0.00750 -0.00695 2.14167 A24 2.11337 0.00032 -0.00054 0.00993 0.00942 2.12280 A25 2.13433 -0.00011 0.00018 -0.00362 -0.00371 2.13062 A26 2.13957 0.00084 -0.00031 0.00918 0.00853 2.14810 A27 2.00907 -0.00074 0.00014 -0.00651 -0.00669 2.00237 A28 2.04013 0.00016 -0.00007 0.00088 0.00087 2.04100 A29 2.19635 0.00034 -0.00016 0.00598 0.00563 2.20198 A30 2.04060 0.00008 0.00035 -0.00550 -0.00527 2.03533 A31 2.04553 -0.00039 -0.00018 0.00061 0.00031 2.04584 A32 2.05653 -0.00026 0.00031 -0.00670 -0.00657 2.04996 A33 2.09645 -0.00119 0.00003 -0.01266 -0.01342 2.08303 A34 2.09120 -0.00032 0.00070 -0.02252 -0.02248 2.06872 A35 2.01666 0.00130 -0.00047 0.00768 0.00620 2.02286 A36 1.86985 0.00079 -0.00018 0.00679 0.00659 1.87644 A37 1.91013 -0.00174 0.00030 -0.01454 -0.01422 1.89591 A38 1.95527 0.00061 -0.00032 0.01026 0.00993 1.96520 A39 1.92705 0.00025 0.00004 -0.00022 -0.00017 1.92688 A40 1.90081 -0.00054 0.00018 -0.00577 -0.00563 1.89518 A41 1.90076 0.00063 -0.00003 0.00350 0.00350 1.90426 A42 1.81729 0.00037 0.00083 -0.01413 -0.01330 1.80398 A43 1.92087 -0.00120 -0.00014 -0.00231 -0.00247 1.91840 A44 1.82135 -0.00040 -0.00038 0.00691 0.00657 1.82792 A45 1.90051 0.00055 0.00007 0.00171 0.00173 1.90225 A46 1.87958 0.00042 -0.00023 0.00817 0.00795 1.88753 A47 2.10282 0.00026 -0.00002 -0.00232 -0.00236 2.10047 A48 1.85117 -0.00068 -0.00030 0.00645 0.00614 1.85731 A49 1.89025 0.00026 0.00002 -0.00118 -0.00117 1.88908 A50 1.88742 0.00052 0.00014 -0.00277 -0.00262 1.88480 A51 1.92807 0.00012 -0.00002 0.00059 0.00057 1.92864 A52 1.94880 0.00018 0.00010 -0.00054 -0.00044 1.94836 A53 1.95381 -0.00038 0.00004 -0.00218 -0.00215 1.95166 A54 2.09002 -0.00042 0.00014 -0.00419 -0.00407 2.08596 A55 2.11934 0.00054 -0.00019 0.00518 0.00496 2.12430 A56 2.07321 -0.00013 0.00006 -0.00146 -0.00142 2.07179 A57 2.11176 0.00004 -0.00004 0.00080 0.00076 2.11252 A58 2.08165 -0.00004 0.00006 -0.00134 -0.00127 2.08038 A59 2.08974 0.00000 -0.00002 0.00052 0.00050 2.09025 A60 2.07079 -0.00011 -0.00001 -0.00023 -0.00025 2.07055 A61 2.12420 0.00005 -0.00001 0.00028 0.00027 2.12447 A62 2.08818 0.00006 0.00002 -0.00005 -0.00003 2.08816 A63 2.12808 0.00027 0.00005 0.00021 0.00025 2.12833 A64 2.07776 -0.00011 -0.00003 -0.00004 -0.00006 2.07770 A65 2.07734 -0.00015 -0.00002 -0.00019 -0.00022 2.07712 A66 2.07108 0.00000 -0.00003 0.00044 0.00040 2.07149 A67 2.08848 0.00002 0.00003 -0.00013 -0.00010 2.08838 A68 2.12358 -0.00003 0.00001 -0.00034 -0.00033 2.12325 A69 2.11127 -0.00006 -0.00002 0.00008 0.00006 2.11133 A70 2.09076 0.00015 -0.00005 0.00183 0.00177 2.09253 A71 2.08063 -0.00009 0.00008 -0.00211 -0.00204 2.07860 A72 2.16666 0.00016 -0.00005 0.00191 0.00180 2.16846 A73 2.04119 0.00001 -0.00010 0.00210 0.00194 2.04312 A74 2.07491 -0.00017 0.00011 -0.00341 -0.00335 2.07156 A75 2.19223 -0.00008 0.00005 -0.00183 -0.00179 2.19044 A76 2.10170 -0.00006 0.00000 -0.00021 -0.00021 2.10149 A77 1.98894 0.00014 -0.00005 0.00213 0.00207 1.99102 A78 1.96292 -0.00001 0.00005 -0.00106 -0.00102 1.96191 A79 1.84061 -0.00037 -0.00007 -0.00109 -0.00117 1.83944 A80 1.88980 -0.00001 -0.00003 0.00071 0.00068 1.89049 A81 1.94940 0.00027 0.00013 -0.00252 -0.00239 1.94700 A82 1.90935 0.00013 -0.00005 0.00280 0.00275 1.91210 A83 1.90962 -0.00003 -0.00003 0.00116 0.00112 1.91075 A84 2.01846 0.00053 0.00015 -0.00196 -0.00181 2.01665 A85 1.89137 -0.00026 -0.00002 -0.00089 -0.00091 1.89046 A86 1.91419 -0.00002 -0.00004 0.00095 0.00091 1.91510 A87 1.87495 -0.00007 -0.00001 -0.00012 -0.00013 1.87483 A88 1.89144 -0.00028 -0.00015 0.00293 0.00278 1.89423 A89 1.86753 0.00008 0.00007 -0.00093 -0.00086 1.86667 A90 1.96915 0.00018 0.00005 -0.00016 -0.00012 1.96903 A91 1.85759 -0.00022 -0.00001 -0.00003 -0.00004 1.85755 A92 1.90609 -0.00005 0.00007 -0.00132 -0.00126 1.90483 A93 1.93085 0.00005 0.00016 -0.00479 -0.00462 1.92623 A94 1.88641 -0.00002 0.00011 -0.00211 -0.00200 1.88441 A95 1.91340 0.00005 -0.00040 0.00886 0.00846 1.92186 A96 1.96055 0.00077 -0.00011 0.00268 0.00256 1.96311 A97 1.91249 -0.00032 0.00023 -0.00759 -0.00735 1.90514 A98 1.96056 -0.00002 -0.00011 0.00424 0.00413 1.96470 A99 1.87650 -0.00031 -0.00009 0.00215 0.00206 1.87856 A100 1.89044 -0.00036 0.00006 -0.00259 -0.00254 1.88790 A101 1.85867 0.00020 0.00004 0.00101 0.00105 1.85971 A102 1.95994 -0.00059 -0.00012 0.00168 0.00153 1.96147 A103 2.19166 0.00032 -0.00013 0.00404 0.00386 2.19552 A104 2.13086 0.00033 0.00030 -0.00515 -0.00489 2.12597 A105 1.86472 -0.00100 -0.00016 -0.00052 -0.00068 1.86404 A106 1.84765 -0.00049 0.00018 -0.00761 -0.00743 1.84022 A107 1.89260 -0.00031 0.00006 -0.00327 -0.00321 1.88939 D1 -3.13905 0.00005 -0.00063 0.00935 0.00874 -3.13031 D2 -1.03979 0.00004 -0.00056 0.00828 0.00774 -1.03205 D3 1.05599 0.00006 -0.00069 0.01164 0.01097 1.06696 D4 -0.99489 0.00001 -0.00023 -0.00352 -0.00376 -0.99865 D5 1.10437 0.00000 -0.00016 -0.00459 -0.00476 1.09961 D6 -3.08304 0.00003 -0.00029 -0.00124 -0.00153 -3.08457 D7 1.09076 -0.00010 -0.00046 0.00423 0.00376 1.09451 D8 -3.09316 -0.00011 -0.00039 0.00316 0.00275 -3.09041 D9 -0.99739 -0.00009 -0.00052 0.00651 0.00598 -0.99140 D10 -3.06630 -0.00030 -0.00007 -0.00494 -0.00501 -3.07131 D11 -0.97353 -0.00029 0.00000 -0.00694 -0.00694 -0.98048 D12 1.11416 -0.00032 -0.00015 -0.00248 -0.00263 1.11153 D13 1.03221 0.00023 -0.00026 0.00221 0.00196 1.03417 D14 3.12497 0.00024 -0.00019 0.00021 0.00003 3.12501 D15 -1.07051 0.00021 -0.00034 0.00467 0.00434 -1.06617 D16 -1.00367 0.00004 -0.00051 0.00869 0.00816 -0.99551 D17 1.08909 0.00006 -0.00044 0.00670 0.00623 1.09532 D18 -3.10640 0.00003 -0.00059 0.01115 0.01054 -3.09586 D19 2.71513 -0.00031 0.00407 -0.05872 -0.05466 2.66046 D20 -0.48727 -0.00042 0.00383 -0.06589 -0.06206 -0.54933 D21 -1.40559 -0.00014 0.00406 -0.06154 -0.05747 -1.46306 D22 1.67519 -0.00025 0.00383 -0.06871 -0.06486 1.61034 D23 0.62527 -0.00018 0.00445 -0.07152 -0.06709 0.55817 D24 -2.57713 -0.00029 0.00421 -0.07869 -0.07448 -2.65161 D25 3.08041 -0.00033 -0.00108 0.01337 0.01230 3.09271 D26 -0.09949 -0.00025 -0.00040 0.01520 0.01476 -0.08473 D27 0.00263 -0.00013 -0.00084 0.02127 0.02045 0.02309 D28 3.10592 -0.00005 -0.00016 0.02310 0.02292 3.12884 D29 -3.10163 -0.00035 0.00106 -0.03225 -0.03119 -3.13282 D30 -0.02023 -0.00042 0.00085 -0.03945 -0.03859 -0.05882 D31 0.03294 0.00053 -0.00007 0.01424 0.01418 0.04713 D32 -3.13206 -0.00032 0.00162 -0.03701 -0.03548 3.11564 D33 -3.07118 0.00044 -0.00075 0.01286 0.01213 -3.05904 D34 0.04700 -0.00040 0.00094 -0.03839 -0.03753 0.00947 D35 -1.18476 -0.00043 0.00141 -0.04825 -0.04682 -1.23158 D36 1.98880 -0.00032 0.00242 -0.07066 -0.06824 1.92056 D37 1.91655 -0.00036 0.00213 -0.04662 -0.04449 1.87206 D38 -1.19308 -0.00025 0.00314 -0.06902 -0.06591 -1.25899 D39 -0.04805 -0.00034 0.00090 -0.02903 -0.02807 -0.07612 D40 3.11533 0.00043 -0.00067 0.01847 0.01755 3.13288 D41 -2.16172 0.00022 -0.00121 -0.01161 -0.01281 -2.17453 D42 1.01788 0.00036 -0.00187 0.00294 0.00110 1.01898 D43 0.95801 -0.00056 0.00036 -0.05945 -0.05912 0.89890 D44 -2.14557 -0.00042 -0.00029 -0.04490 -0.04521 -2.19079 D45 0.02984 -0.00029 -0.00095 0.00988 0.00883 0.03867 D46 3.12993 0.00091 -0.00054 0.04209 0.04151 -3.11174 D47 0.00413 0.00067 0.00008 0.02448 0.02461 0.02874 D48 -3.09585 -0.00053 -0.00035 -0.00769 -0.00813 -3.10398 D49 -2.95854 -0.00162 -0.00834 -0.09902 -0.10694 -3.06549 D50 0.61759 -0.00140 -0.00892 -0.02906 -0.03834 0.57925 D51 0.14522 -0.00052 -0.00797 -0.06951 -0.07712 0.06810 D52 -2.56183 -0.00030 -0.00855 0.00045 -0.00852 -2.57035 D53 0.52709 0.00083 -0.00804 0.21286 0.20498 0.73207 D54 2.61672 0.00062 -0.00793 0.20845 0.20067 2.81739 D55 -1.55643 0.00063 -0.00797 0.20963 0.20178 -1.35465 D56 -3.03131 0.00026 -0.00722 0.13877 0.13143 -2.89988 D57 -0.94168 0.00006 -0.00711 0.13437 0.12712 -0.81456 D58 1.16835 0.00006 -0.00714 0.13555 0.12823 1.29659 D59 -1.30962 -0.00093 -0.00427 -0.04965 -0.05393 -1.36355 D60 0.72491 -0.00065 -0.00380 -0.05629 -0.06007 0.66484 D61 3.00445 -0.00138 -0.00418 -0.05585 -0.06001 2.94444 D62 2.24744 -0.00014 -0.00492 0.02171 0.01676 2.26420 D63 -2.00122 0.00014 -0.00446 0.01507 0.01062 -1.99059 D64 0.27833 -0.00060 -0.00484 0.01552 0.01068 0.28901 D65 -3.08326 -0.00025 0.00062 -0.01609 -0.01545 -3.09872 D66 -1.01344 -0.00035 0.00045 -0.01256 -0.01210 -1.02553 D67 1.10726 -0.00035 0.00059 -0.01752 -0.01691 1.09035 D68 1.15125 0.00069 0.00032 -0.00692 -0.00660 1.14465 D69 -3.06211 0.00059 0.00015 -0.00339 -0.00324 -3.06535 D70 -0.94142 0.00059 0.00029 -0.00835 -0.00806 -0.94947 D71 -1.15637 -0.00037 0.00047 -0.01133 -0.01088 -1.16725 D72 0.91345 -0.00047 0.00030 -0.00780 -0.00752 0.90593 D73 3.03415 -0.00048 0.00044 -0.01276 -0.01233 3.02181 D74 -3.12273 0.00001 -0.00015 0.00271 0.00252 -3.12021 D75 0.02738 0.00002 -0.00026 0.00453 0.00425 0.03162 D76 -0.01814 -0.00010 0.00048 -0.01131 -0.01082 -0.02896 D77 3.13197 -0.00010 0.00037 -0.00948 -0.00910 3.12287 D78 3.11028 -0.00005 0.00028 -0.00508 -0.00484 3.10544 D79 0.00376 0.00001 -0.00008 0.00177 0.00166 0.00543 D80 0.00634 0.00009 -0.00037 0.00939 0.00902 0.01535 D81 -3.10018 0.00015 -0.00073 0.01624 0.01551 -3.08467 D82 0.01501 0.00004 -0.00025 0.00545 0.00519 0.02020 D83 -3.12966 0.00004 -0.00017 0.00408 0.00391 -3.12575 D84 -3.13514 0.00003 -0.00015 0.00360 0.00345 -3.13169 D85 0.00338 0.00003 -0.00007 0.00224 0.00217 0.00555 D86 0.00005 0.00004 -0.00009 0.00259 0.00251 0.00256 D87 3.13872 -0.00003 0.00016 -0.00339 -0.00323 3.13549 D88 -3.13853 0.00004 -0.00017 0.00393 0.00376 -3.13477 D89 0.00013 -0.00002 0.00008 -0.00206 -0.00198 -0.00185 D90 -0.01150 -0.00005 0.00019 -0.00445 -0.00425 -0.01574 D91 3.12003 -0.00006 0.00030 -0.00676 -0.00646 3.11358 D92 3.13302 0.00002 -0.00005 0.00154 0.00149 3.13451 D93 -0.01863 0.00000 0.00006 -0.00077 -0.00072 -0.01935 D94 0.00815 -0.00002 0.00004 -0.00170 -0.00166 0.00649 D95 3.11487 -0.00007 0.00040 -0.00842 -0.00804 3.10683 D96 -3.12317 -0.00001 -0.00007 0.00066 0.00059 -3.12258 D97 -0.01645 -0.00005 0.00029 -0.00606 -0.00578 -0.02223 D98 -3.11562 0.00001 0.00071 -0.01680 -0.01607 -3.13169 D99 -0.00244 -0.00006 0.00049 -0.01303 -0.01252 -0.01496 D100 -0.00657 -0.00011 -0.00033 0.00611 0.00577 -0.00080 D101 3.10661 -0.00018 -0.00055 0.00988 0.00931 3.11592 D102 -1.01057 -0.00018 0.00099 -0.03282 -0.03182 -1.04239 D103 -3.13922 -0.00025 0.00085 -0.02837 -0.02752 3.11645 D104 1.10133 -0.00002 0.00094 -0.02949 -0.02855 1.07278 D105 2.15783 -0.00011 0.00120 -0.03634 -0.03514 2.12269 D106 0.02918 -0.00019 0.00106 -0.03190 -0.03084 -0.00166 D107 -2.01345 0.00005 0.00115 -0.03302 -0.03187 -2.04533 D108 3.08440 0.00008 0.00053 -0.00822 -0.00770 3.07670 D109 -1.09340 0.00014 0.00060 -0.01036 -0.00976 -1.10315 D110 0.93960 0.00008 0.00065 -0.01145 -0.01080 0.92880 D111 -1.13310 -0.00022 0.00056 -0.01206 -0.01150 -1.14460 D112 0.97229 -0.00016 0.00064 -0.01420 -0.01356 0.95873 D113 3.00528 -0.00022 0.00069 -0.01529 -0.01460 2.99068 D114 0.98373 0.00001 0.00057 -0.01035 -0.00978 0.97395 D115 3.08912 0.00007 0.00064 -0.01248 -0.01184 3.07728 D116 -1.16107 0.00001 0.00069 -0.01358 -0.01289 -1.17396 D117 -3.03555 0.00008 -0.00198 0.03829 0.03630 -2.99924 D118 1.11029 0.00018 -0.00208 0.04176 0.03968 1.14996 D119 -1.00639 -0.00014 -0.00207 0.03909 0.03702 -0.96937 D120 -1.18516 -0.00014 0.00106 -0.02800 -0.02694 -1.21211 D121 2.97726 -0.00016 0.00083 -0.02193 -0.02111 2.95616 D122 0.91302 -0.00008 0.00127 -0.03169 -0.03041 0.88260 D123 2.98377 -0.00010 0.00099 -0.02548 -0.02449 2.95928 D124 0.86301 -0.00013 0.00076 -0.01942 -0.01866 0.84436 D125 -1.20124 -0.00004 0.00120 -0.02917 -0.02796 -1.22920 D126 0.97161 -0.00001 0.00099 -0.02581 -0.02482 0.94679 D127 -1.14914 -0.00004 0.00076 -0.01975 -0.01899 -1.16813 D128 3.06979 0.00005 0.00120 -0.02950 -0.02830 3.04149 D129 -3.11273 0.00001 0.00181 -0.02590 -0.02409 -3.13682 D130 -1.02821 -0.00010 0.00177 -0.02659 -0.02481 -1.05302 D131 1.03398 -0.00008 0.00190 -0.02767 -0.02577 1.00821 D132 -1.03399 -0.00012 0.00195 -0.02936 -0.02740 -1.06140 D133 1.05052 -0.00023 0.00191 -0.03004 -0.02813 1.02240 D134 3.11272 -0.00021 0.00204 -0.03112 -0.02909 3.08363 D135 1.06103 -0.00003 0.00162 -0.02269 -0.02106 1.03996 D136 -3.13764 -0.00014 0.00159 -0.02337 -0.02179 3.12375 D137 -1.07545 -0.00012 0.00171 -0.02446 -0.02275 -1.09820 D138 -3.08153 -0.00011 0.00204 -0.04591 -0.04388 -3.12541 D139 1.05666 -0.00022 0.00188 -0.04284 -0.04097 1.01569 D140 -1.02211 -0.00026 0.00190 -0.04285 -0.04094 -1.06305 D141 -2.92309 0.00075 -0.00080 0.04859 0.04780 -2.87528 D142 0.25881 -0.00088 -0.00276 0.03271 0.02994 0.28875 D143 1.25469 0.00088 -0.00095 0.05494 0.05400 1.30870 D144 -1.84660 -0.00075 -0.00291 0.03906 0.03614 -1.81046 D145 -0.74741 0.00099 -0.00097 0.05396 0.05300 -0.69441 D146 2.43448 -0.00064 -0.00293 0.03809 0.03514 2.46962 D147 -3.09048 -0.00092 -0.00088 -0.01493 -0.01577 -3.10625 D148 0.01242 0.00064 0.00099 0.00055 0.00150 0.01393 Item Value Threshold Converged? Maximum Force 0.010321 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.607732 0.001800 NO RMS Displacement 0.125896 0.001200 NO Predicted change in Energy=-1.214378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.347813 -3.210381 0.042250 2 6 0 -1.040765 -4.388493 0.735138 3 1 0 -1.258354 -4.159928 1.784705 4 1 0 -1.986080 -4.639636 0.246606 5 1 0 -0.389549 -5.269491 0.707704 6 6 0 -0.055764 -3.526538 -1.440812 7 1 0 0.502493 -2.713566 -1.917746 8 1 0 0.541809 -4.441391 -1.522737 9 1 0 -0.989049 -3.672963 -1.996474 10 6 0 -1.156511 -1.924092 0.107556 11 6 0 -0.550156 -0.644660 0.075828 12 6 0 -1.439080 0.453191 0.082807 13 7 0 -2.765017 0.293550 0.170559 14 6 0 -3.225081 -0.959120 0.161805 15 7 0 -2.486325 -2.068553 0.115428 16 7 0 -4.615381 -1.117242 0.216638 17 6 0 -5.184775 -2.472624 0.307900 18 1 0 -4.576506 -3.036719 1.013071 19 1 0 -6.209754 -2.395814 0.667368 20 1 0 -5.180491 -2.996541 -0.653873 21 16 0 -5.615756 0.074954 -0.549928 22 6 0 -5.606185 1.441344 0.621427 23 1 0 -6.262753 2.209518 0.205272 24 1 0 -5.997892 1.078277 1.572693 25 1 0 -4.580962 1.797049 0.715022 26 8 0 -4.997491 0.515050 -1.799209 27 8 0 -6.955455 -0.511287 -0.554962 28 6 0 -0.979584 1.873607 0.085246 29 6 0 -1.422022 2.741205 1.094399 30 6 0 -1.033546 4.078544 1.112948 31 6 0 -0.213559 4.548170 0.093584 32 6 0 0.222786 3.724851 -0.937223 33 6 0 -0.162077 2.385441 -0.932128 34 1 0 0.147831 1.744150 -1.751114 35 1 0 0.840742 4.136709 -1.728253 36 9 0 0.161906 5.843855 0.099538 37 1 0 -1.357434 4.755947 1.896272 38 1 0 -2.069716 2.357307 1.876411 39 6 0 0.927877 -0.453553 0.082372 40 6 0 1.712376 -0.691734 1.137967 41 6 0 3.213223 -0.496199 1.180064 42 6 0 3.946600 -1.354708 0.133201 43 6 0 5.461562 -1.146726 0.052711 44 6 0 5.845571 0.228072 -0.523351 45 6 0 7.344429 0.422909 -0.605639 46 8 0 7.684829 1.713924 -0.790960 47 1 0 8.658395 1.741446 -0.864532 48 8 0 8.180998 -0.457966 -0.541655 49 1 0 5.441799 0.318010 -1.541423 50 1 0 5.424195 1.058691 0.054181 51 8 0 5.965344 -2.184290 -0.770174 52 1 0 6.929580 -2.047259 -0.799191 53 1 0 5.892163 -1.223486 1.067370 54 1 0 3.772627 -2.409700 0.370294 55 1 0 3.516586 -1.174897 -0.860327 56 8 0 3.604264 -0.843439 2.511996 57 1 0 4.537577 -0.610424 2.624653 58 1 0 3.429263 0.571422 0.999445 59 1 0 1.282674 -1.036306 2.077524 60 1 0 1.384436 -0.086399 -0.836589 61 1 0 0.613439 -3.029235 0.529705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687323 0.0560070 0.0448278 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3617.8401918076 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.38D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.005379 0.000837 -0.007297 Ang= 1.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75107496 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001625992 0.001509463 0.000257082 2 6 0.000809232 -0.000921142 -0.000071457 3 1 -0.000096546 -0.000099942 0.000246033 4 1 -0.000166413 0.000162150 -0.000203436 5 1 0.000010358 0.000043675 0.000024722 6 6 -0.000353245 -0.000535268 0.000427754 7 1 -0.000409091 0.000160448 0.000274919 8 1 -0.000148022 0.000095847 0.000119175 9 1 -0.000018649 -0.000104142 -0.000015482 10 6 -0.001663754 -0.000636816 -0.002626636 11 6 0.000202760 -0.000397516 0.000558634 12 6 0.001538650 -0.002059436 -0.001887934 13 7 -0.000059687 -0.000511094 -0.000959130 14 6 -0.001727688 0.002263336 0.002108123 15 7 0.002268587 -0.000362862 0.000778989 16 7 0.001008309 0.000040500 0.001275875 17 6 0.000309631 -0.000080429 -0.000264771 18 1 0.000457803 -0.000478711 0.000116305 19 1 -0.000075863 0.000024399 -0.000202456 20 1 -0.000731638 -0.000021637 -0.000787030 21 16 -0.001513638 0.000956693 -0.002911205 22 6 0.000463199 -0.000582352 -0.000150704 23 1 -0.000350716 0.000072264 0.000328732 24 1 0.000284177 0.000004589 0.000038594 25 1 0.000186242 0.000411838 0.000426645 26 8 -0.000104003 0.000421240 0.000445747 27 8 0.001803910 0.000235847 0.002240049 28 6 -0.001252932 0.000745299 0.000473796 29 6 0.000040276 -0.000378513 0.000139269 30 6 0.000364093 0.000025248 -0.000236954 31 6 -0.000098185 0.000425912 -0.000392402 32 6 -0.000263550 0.000135393 -0.000331295 33 6 0.000116077 -0.000566456 0.000189291 34 1 -0.000228253 -0.000449492 0.000109954 35 1 0.000006793 -0.000011228 0.000005900 36 9 -0.000001776 -0.000214722 0.000257434 37 1 0.000003322 0.000008780 0.000034191 38 1 0.000014371 -0.000159498 -0.000082272 39 6 0.000382636 0.000517525 0.000395671 40 6 0.000492303 0.000019412 -0.000191452 41 6 0.000481456 -0.000013432 0.000048093 42 6 0.000106967 0.000567824 0.000080896 43 6 -0.000072330 0.001177311 0.000003932 44 6 0.000528506 0.000072661 -0.001201913 45 6 -0.001458342 0.002123921 -0.000545263 46 8 0.001468430 0.001054544 -0.000885366 47 1 0.000032743 -0.000153779 0.000496343 48 8 0.000013450 -0.001975877 0.002148456 49 1 -0.000365830 -0.000306411 -0.000218092 50 1 0.000169702 0.000064622 0.000069875 51 8 0.000232693 -0.000608282 -0.000634580 52 1 -0.000819800 -0.000982499 0.000224601 53 1 -0.000444866 -0.000675734 0.000574087 54 1 0.000101534 -0.000113437 0.000004726 55 1 -0.000004444 -0.000101973 -0.000192883 56 8 0.000152677 0.000292648 -0.000357986 57 1 0.000064146 -0.000234738 -0.000017173 58 1 0.000002686 -0.000044280 0.000265056 59 1 -0.000179646 0.000030915 0.000061702 60 1 -0.000256074 0.000636823 -0.000059195 61 1 0.000373254 -0.000519427 0.000176415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911205 RMS 0.000767081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003910734 RMS 0.000707178 Search for a local minimum. Step number 14 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -8.47D-04 DEPred=-1.21D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 1.5057D+00 1.6487D+00 Trust test= 6.97D-01 RLast= 5.50D-01 DXMaxT set to 1.51D+00 ITU= 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.00235 0.00236 0.00237 0.00237 Eigenvalues --- 0.00237 0.00238 0.00240 0.00247 0.00262 Eigenvalues --- 0.00291 0.00339 0.00364 0.00370 0.00473 Eigenvalues --- 0.00505 0.00614 0.00985 0.01197 0.01259 Eigenvalues --- 0.01332 0.01387 0.01531 0.01548 0.01643 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01767 0.01774 0.01853 0.01932 Eigenvalues --- 0.03160 0.03224 0.03278 0.03821 0.03861 Eigenvalues --- 0.04201 0.04412 0.04649 0.04731 0.04740 Eigenvalues --- 0.04915 0.05083 0.05193 0.05407 0.05437 Eigenvalues --- 0.05511 0.05549 0.05680 0.06131 0.06368 Eigenvalues --- 0.06955 0.07074 0.07452 0.07939 0.08353 Eigenvalues --- 0.08725 0.09104 0.09323 0.12104 0.12501 Eigenvalues --- 0.12874 0.15300 0.15549 0.15873 0.15918 Eigenvalues --- 0.15985 0.15988 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16021 0.16032 Eigenvalues --- 0.16232 0.16327 0.16630 0.17284 0.17652 Eigenvalues --- 0.17976 0.19007 0.19500 0.19589 0.21434 Eigenvalues --- 0.21745 0.21866 0.21999 0.22017 0.22098 Eigenvalues --- 0.22810 0.22983 0.23685 0.23994 0.24563 Eigenvalues --- 0.24810 0.24942 0.24970 0.24999 0.25025 Eigenvalues --- 0.25192 0.25726 0.26030 0.26827 0.27043 Eigenvalues --- 0.27937 0.28173 0.28335 0.28484 0.28505 Eigenvalues --- 0.28519 0.28520 0.28581 0.28619 0.28676 Eigenvalues --- 0.30098 0.30561 0.30828 0.32323 0.32359 Eigenvalues --- 0.32535 0.33324 0.33737 0.34215 0.34629 Eigenvalues --- 0.34705 0.34760 0.34770 0.34804 0.34806 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34821 Eigenvalues --- 0.34834 0.34855 0.35088 0.36667 0.38299 Eigenvalues --- 0.38618 0.39289 0.39641 0.39873 0.39905 Eigenvalues --- 0.40307 0.41414 0.41712 0.41773 0.41787 Eigenvalues --- 0.41790 0.41860 0.45909 0.47975 0.51351 Eigenvalues --- 0.64644 0.75288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.37331525D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86470 0.13530 Iteration 1 RMS(Cart)= 0.22477367 RMS(Int)= 0.02614053 Iteration 2 RMS(Cart)= 0.04441688 RMS(Int)= 0.00320817 Iteration 3 RMS(Cart)= 0.00334625 RMS(Int)= 0.00015231 Iteration 4 RMS(Cart)= 0.00002006 RMS(Int)= 0.00015160 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89580 0.00062 0.00021 0.00200 0.00221 2.89801 R2 2.91822 0.00090 0.00038 0.00246 0.00284 2.92106 R3 2.87387 0.00155 0.00141 -0.00534 -0.00393 2.86995 R4 2.06528 0.00016 0.00026 -0.00153 -0.00128 2.06400 R5 2.07111 -0.00012 -0.00023 0.00098 0.00075 2.07185 R6 2.06608 -0.00007 0.00002 -0.00062 -0.00060 2.06548 R7 2.07095 -0.00003 0.00003 -0.00029 -0.00026 2.07069 R8 2.07013 0.00006 0.00003 0.00346 0.00349 2.07362 R9 2.07075 0.00007 -0.00001 -0.00013 -0.00013 2.07062 R10 2.07114 -0.00009 0.00000 -0.00083 -0.00083 2.07032 R11 2.67623 -0.00081 -0.00003 -0.00830 -0.00833 2.66790 R12 2.52781 0.00237 0.00031 0.00521 0.00553 2.53335 R13 2.66948 -0.00074 -0.00046 0.00206 0.00159 2.67107 R14 2.81636 -0.00111 -0.00078 0.00042 -0.00035 2.81600 R15 2.52920 0.00166 0.00050 0.00365 0.00414 2.53334 R16 2.82115 -0.00026 0.00025 -0.00178 -0.00154 2.81962 R17 2.52186 0.00200 0.00067 0.00371 0.00438 2.52624 R18 2.52033 0.00101 0.00073 -0.00235 -0.00161 2.51872 R19 2.64625 0.00194 -0.00006 0.00970 0.00964 2.65589 R20 2.78348 -0.00091 0.00014 -0.00318 -0.00303 2.78045 R21 3.27839 0.00154 -0.00044 0.00698 0.00654 3.28493 R22 2.05751 0.00049 -0.00013 0.00241 0.00228 2.05979 R23 2.05772 -0.00012 0.00033 -0.00378 -0.00345 2.05426 R24 2.06967 0.00006 -0.00034 0.00338 0.00304 2.07271 R25 3.40108 -0.00014 0.00004 -0.00160 -0.00156 3.39952 R26 2.76226 0.00017 -0.00212 0.00639 0.00427 2.76653 R27 2.76346 0.00279 -0.00110 0.00690 0.00580 2.76926 R28 2.06522 -0.00007 0.00001 -0.00059 -0.00058 2.06464 R29 2.06159 0.00024 0.00004 0.00040 0.00044 2.06203 R30 2.05830 -0.00059 -0.00019 -0.00012 -0.00031 2.05799 R31 2.65025 0.00016 -0.00004 0.00142 0.00138 2.65163 R32 2.64922 -0.00013 0.00002 0.00001 0.00003 2.64925 R33 2.63190 0.00034 0.00029 -0.00010 0.00018 2.63209 R34 2.05140 0.00002 0.00006 -0.00034 -0.00028 2.05112 R35 2.62667 0.00039 0.00026 0.00033 0.00059 2.62726 R36 2.05048 -0.00002 -0.00001 -0.00002 -0.00003 2.05045 R37 2.62585 0.00024 0.00026 0.00007 0.00033 2.62618 R38 2.54925 -0.00032 0.00009 -0.00140 -0.00131 2.54794 R39 2.63355 0.00041 0.00023 0.00037 0.00060 2.63415 R40 2.05035 -0.00001 -0.00001 -0.00004 -0.00005 2.05031 R41 2.05106 0.00025 0.00018 -0.00059 -0.00042 2.05064 R42 2.52577 0.00001 0.00001 -0.00113 -0.00111 2.52466 R43 2.05949 0.00053 0.00002 0.00150 0.00152 2.06100 R44 2.86126 -0.00011 -0.00003 -0.00146 -0.00149 2.85978 R45 2.05810 -0.00015 -0.00005 0.00002 -0.00003 2.05807 R46 2.90969 0.00043 -0.00026 0.00278 0.00252 2.91221 R47 2.70404 0.00011 0.00008 0.00011 0.00019 2.70424 R48 2.08651 -0.00025 0.00002 -0.00075 -0.00073 2.08578 R49 2.89372 0.00054 0.00011 0.00036 0.00047 2.89418 R50 2.06965 0.00008 0.00002 0.00011 0.00014 2.06979 R51 2.07383 -0.00014 -0.00004 -0.00025 -0.00029 2.07355 R52 2.90882 0.00048 -0.00019 0.00220 0.00202 2.91083 R53 2.67747 0.00059 0.00027 0.00016 0.00043 2.67789 R54 2.08799 0.00018 0.00005 0.00001 0.00006 2.08805 R55 2.86049 -0.00124 -0.00005 -0.00316 -0.00322 2.85727 R56 2.07663 -0.00017 -0.00016 0.00061 0.00044 2.07707 R57 2.07098 0.00011 0.00019 -0.00139 -0.00119 2.06979 R58 2.54723 0.00061 0.00048 -0.00094 -0.00046 2.54677 R59 2.29886 0.00211 0.00033 0.00215 0.00248 2.30134 R60 1.84575 -0.00020 0.00028 -0.00081 -0.00053 1.84523 R61 1.84127 0.00085 0.00009 0.00153 0.00162 1.84289 R62 1.83027 0.00010 0.00023 -0.00037 -0.00014 1.83013 A1 1.94160 -0.00061 -0.00075 0.00661 0.00585 1.94745 A2 1.97184 -0.00056 0.00027 -0.00446 -0.00418 1.96766 A3 1.90021 -0.00009 -0.00137 0.00148 0.00010 1.90031 A4 1.89122 0.00126 0.00157 -0.00664 -0.00506 1.88617 A5 1.87124 0.00016 0.00049 0.00142 0.00192 1.87315 A6 1.88427 -0.00010 -0.00020 0.00177 0.00158 1.88585 A7 1.94170 0.00045 0.00049 0.00107 0.00156 1.94326 A8 1.94501 -0.00052 -0.00028 -0.00277 -0.00305 1.94197 A9 1.91560 0.00003 -0.00025 0.00112 0.00087 1.91648 A10 1.87985 0.00006 0.00000 0.00120 0.00119 1.88104 A11 1.88557 -0.00016 0.00012 -0.00208 -0.00196 1.88361 A12 1.89435 0.00014 -0.00007 0.00148 0.00141 1.89576 A13 1.94181 0.00075 0.00073 -0.00123 -0.00050 1.94131 A14 1.92395 0.00014 0.00007 0.00086 0.00093 1.92488 A15 1.93180 -0.00019 -0.00018 -0.00181 -0.00199 1.92981 A16 1.88507 -0.00036 -0.00021 0.00087 0.00067 1.88574 A17 1.88848 -0.00025 -0.00003 -0.00053 -0.00056 1.88792 A18 1.89118 -0.00012 -0.00041 0.00195 0.00155 1.89272 A19 2.13588 0.00138 -0.00025 -0.00245 -0.00269 2.13319 A20 2.02367 -0.00051 0.00085 0.00004 0.00090 2.02457 A21 2.12157 -0.00087 -0.00054 0.00257 0.00201 2.12357 A22 2.01815 0.00084 0.00032 0.00299 0.00326 2.02141 A23 2.14167 0.00140 0.00094 -0.01067 -0.00974 2.13193 A24 2.12280 -0.00223 -0.00127 0.00807 0.00679 2.12959 A25 2.13062 0.00054 0.00050 -0.00401 -0.00353 2.12709 A26 2.14810 -0.00248 -0.00115 0.00324 0.00211 2.15021 A27 2.00237 0.00199 0.00091 0.00128 0.00221 2.00459 A28 2.04100 -0.00019 -0.00012 0.00110 0.00094 2.04194 A29 2.20198 -0.00140 -0.00076 0.00066 -0.00012 2.20187 A30 2.03533 0.00341 0.00071 0.00799 0.00871 2.04404 A31 2.04584 -0.00201 -0.00004 -0.00853 -0.00856 2.03727 A32 2.04996 0.00113 0.00089 -0.00289 -0.00201 2.04794 A33 2.08303 -0.00268 0.00182 -0.03209 -0.03134 2.05169 A34 2.06872 0.00391 0.00304 -0.01176 -0.01031 2.05841 A35 2.02286 -0.00127 -0.00084 -0.00312 -0.00549 2.01737 A36 1.87644 0.00047 -0.00089 0.00963 0.00874 1.88518 A37 1.89591 -0.00003 0.00192 -0.01618 -0.01424 1.88167 A38 1.96520 -0.00138 -0.00134 0.00588 0.00454 1.96974 A39 1.92688 -0.00013 0.00002 -0.00027 -0.00022 1.92666 A40 1.89518 0.00032 0.00076 -0.00711 -0.00636 1.88882 A41 1.90426 0.00074 -0.00047 0.00804 0.00757 1.91184 A42 1.80398 0.00092 0.00180 -0.00866 -0.00686 1.79713 A43 1.91840 0.00016 0.00033 0.00075 0.00110 1.91950 A44 1.82792 -0.00089 -0.00089 0.00109 0.00019 1.82811 A45 1.90225 0.00037 -0.00023 0.00417 0.00394 1.90618 A46 1.88753 -0.00063 -0.00108 0.00113 0.00004 1.88757 A47 2.10047 0.00015 0.00032 -0.00014 0.00018 2.10064 A48 1.85731 -0.00081 -0.00083 0.00155 0.00072 1.85803 A49 1.88908 0.00028 0.00016 0.00085 0.00101 1.89008 A50 1.88480 0.00003 0.00036 -0.00287 -0.00251 1.88228 A51 1.92864 0.00019 -0.00008 0.00255 0.00247 1.93111 A52 1.94836 0.00019 0.00006 0.00080 0.00086 1.94922 A53 1.95166 0.00008 0.00029 -0.00280 -0.00251 1.94915 A54 2.08596 0.00034 0.00055 -0.00471 -0.00417 2.08178 A55 2.12430 -0.00049 -0.00067 0.00598 0.00530 2.12960 A56 2.07179 0.00017 0.00019 -0.00085 -0.00067 2.07112 A57 2.11252 -0.00007 -0.00010 0.00071 0.00061 2.11312 A58 2.08038 0.00008 0.00017 -0.00137 -0.00120 2.07918 A59 2.09025 -0.00001 -0.00007 0.00067 0.00060 2.09084 A60 2.07055 -0.00005 0.00003 -0.00038 -0.00035 2.07020 A61 2.12447 0.00000 -0.00004 0.00007 0.00003 2.12450 A62 2.08816 0.00005 0.00000 0.00032 0.00033 2.08849 A63 2.12833 0.00002 -0.00003 0.00017 0.00014 2.12847 A64 2.07770 -0.00003 0.00001 0.00000 0.00001 2.07770 A65 2.07712 0.00001 0.00003 -0.00015 -0.00012 2.07700 A66 2.07149 -0.00009 -0.00005 0.00003 -0.00003 2.07146 A67 2.08838 0.00005 0.00001 0.00022 0.00023 2.08861 A68 2.12325 0.00004 0.00004 -0.00023 -0.00019 2.12307 A69 2.11133 0.00003 -0.00001 0.00043 0.00042 2.11175 A70 2.09253 -0.00016 -0.00024 0.00119 0.00095 2.09348 A71 2.07860 0.00014 0.00028 -0.00165 -0.00138 2.07722 A72 2.16846 -0.00047 -0.00024 -0.00031 -0.00055 2.16790 A73 2.04312 -0.00019 -0.00026 -0.00103 -0.00128 2.04184 A74 2.07156 0.00065 0.00045 0.00141 0.00187 2.07343 A75 2.19044 0.00023 0.00024 -0.00231 -0.00207 2.18837 A76 2.10149 -0.00013 0.00003 -0.00077 -0.00074 2.10075 A77 1.99102 -0.00011 -0.00028 0.00316 0.00288 1.99390 A78 1.96191 -0.00023 0.00014 -0.00335 -0.00322 1.95869 A79 1.83944 -0.00015 0.00016 0.00005 0.00020 1.83964 A80 1.89049 0.00013 -0.00009 0.00135 0.00127 1.89175 A81 1.94700 0.00042 0.00032 -0.00136 -0.00104 1.94596 A82 1.91210 -0.00003 -0.00037 0.00364 0.00327 1.91536 A83 1.91075 -0.00015 -0.00015 -0.00039 -0.00054 1.91021 A84 2.01665 0.00067 0.00024 -0.00088 -0.00064 2.01601 A85 1.89046 -0.00025 0.00012 -0.00442 -0.00431 1.88615 A86 1.91510 -0.00017 -0.00012 0.00182 0.00170 1.91680 A87 1.87483 -0.00024 0.00002 -0.00230 -0.00230 1.87253 A88 1.89423 -0.00020 -0.00038 0.00442 0.00404 1.89827 A89 1.86667 0.00017 0.00012 0.00140 0.00152 1.86819 A90 1.96903 -0.00042 0.00002 -0.00073 -0.00072 1.96831 A91 1.85755 0.00041 0.00001 0.00366 0.00367 1.86122 A92 1.90483 0.00001 0.00017 -0.00190 -0.00173 1.90310 A93 1.92623 0.00038 0.00063 0.00018 0.00081 1.92703 A94 1.88441 0.00039 0.00027 0.00318 0.00345 1.88786 A95 1.92186 -0.00081 -0.00114 -0.00467 -0.00581 1.91605 A96 1.96311 -0.00107 -0.00035 -0.00319 -0.00357 1.95954 A97 1.90514 0.00058 0.00100 -0.00822 -0.00726 1.89787 A98 1.96470 0.00006 -0.00056 0.00527 0.00471 1.96941 A99 1.87856 -0.00027 -0.00028 -0.00569 -0.00603 1.87253 A100 1.88790 0.00078 0.00034 0.00714 0.00749 1.89539 A101 1.85971 -0.00007 -0.00014 0.00467 0.00455 1.86426 A102 1.96147 -0.00047 -0.00021 -0.00063 -0.00093 1.96054 A103 2.19552 -0.00204 -0.00052 -0.00448 -0.00510 2.19042 A104 2.12597 0.00252 0.00066 0.00569 0.00625 2.13222 A105 1.86404 -0.00088 0.00009 -0.00540 -0.00531 1.85874 A106 1.84022 0.00148 0.00100 0.00380 0.00480 1.84502 A107 1.88939 0.00040 0.00043 -0.00047 -0.00004 1.88935 D1 -3.13031 -0.00033 -0.00118 -0.00280 -0.00398 -3.13429 D2 -1.03205 -0.00030 -0.00105 -0.00243 -0.00347 -1.03552 D3 1.06696 -0.00044 -0.00148 -0.00161 -0.00309 1.06386 D4 -0.99865 0.00045 0.00051 -0.00978 -0.00928 -1.00793 D5 1.09961 0.00048 0.00064 -0.00941 -0.00877 1.09084 D6 -3.08457 0.00034 0.00021 -0.00859 -0.00839 -3.09296 D7 1.09451 -0.00010 -0.00051 -0.00938 -0.00989 1.08463 D8 -3.09041 -0.00007 -0.00037 -0.00901 -0.00938 -3.09980 D9 -0.99140 -0.00021 -0.00081 -0.00820 -0.00900 -1.00041 D10 -3.07131 0.00001 0.00068 -0.00388 -0.00321 -3.07452 D11 -0.98048 0.00015 0.00094 -0.00301 -0.00208 -0.98256 D12 1.11153 -0.00003 0.00036 -0.00118 -0.00083 1.11070 D13 1.03417 0.00026 -0.00027 0.00199 0.00172 1.03590 D14 3.12501 0.00039 0.00000 0.00285 0.00285 3.12786 D15 -1.06617 0.00021 -0.00059 0.00469 0.00410 -1.06207 D16 -0.99551 -0.00035 -0.00110 0.00255 0.00146 -0.99406 D17 1.09532 -0.00022 -0.00084 0.00342 0.00258 1.09790 D18 -3.09586 -0.00040 -0.00143 0.00525 0.00383 -3.09203 D19 2.66046 -0.00038 0.00740 -0.14244 -0.13505 2.52541 D20 -0.54933 -0.00035 0.00840 -0.13966 -0.13127 -0.68060 D21 -1.46306 -0.00064 0.00778 -0.14186 -0.13408 -1.59714 D22 1.61034 -0.00060 0.00877 -0.13908 -0.13030 1.48004 D23 0.55817 0.00015 0.00908 -0.14271 -0.13363 0.42454 D24 -2.65161 0.00019 0.01008 -0.13993 -0.12985 -2.78146 D25 3.09271 -0.00012 -0.00166 0.02157 0.01993 3.11264 D26 -0.08473 -0.00004 -0.00200 0.03388 0.03186 -0.05287 D27 0.02309 -0.00018 -0.00277 0.01875 0.01599 0.03908 D28 3.12884 -0.00010 -0.00310 0.03106 0.02792 -3.12643 D29 -3.13282 0.00064 0.00422 -0.00507 -0.00084 -3.13366 D30 -0.05882 0.00078 0.00522 -0.00253 0.00272 -0.05610 D31 0.04713 -0.00045 -0.00192 -0.02190 -0.02380 0.02332 D32 3.11564 0.00044 0.00480 -0.01299 -0.00816 3.10747 D33 -3.05904 -0.00061 -0.00164 -0.03365 -0.03534 -3.09439 D34 0.00947 0.00028 0.00508 -0.02474 -0.01970 -0.01024 D35 -1.23158 -0.00057 0.00633 -0.18652 -0.18017 -1.41175 D36 1.92056 -0.00013 0.00923 -0.19502 -0.18577 1.73479 D37 1.87206 -0.00042 0.00602 -0.17361 -0.16761 1.70445 D38 -1.25899 0.00003 0.00892 -0.18211 -0.17321 -1.43220 D39 -0.07612 0.00038 0.00380 0.00845 0.01221 -0.06391 D40 3.13288 -0.00027 -0.00237 0.00012 -0.00223 3.13065 D41 -2.17453 -0.00058 0.00173 -0.13321 -0.13150 -2.30602 D42 1.01898 -0.00097 -0.00015 -0.14303 -0.14320 0.87577 D43 0.89890 0.00020 0.00800 -0.12511 -0.11709 0.78181 D44 -2.19079 -0.00018 0.00612 -0.13493 -0.12879 -2.31958 D45 0.03867 0.00029 -0.00119 0.01044 0.00924 0.04791 D46 -3.11174 -0.00096 -0.00562 0.02746 0.02190 -3.08984 D47 0.02874 -0.00090 -0.00333 -0.01339 -0.01672 0.01202 D48 -3.10398 0.00033 0.00110 -0.03059 -0.02942 -3.13340 D49 -3.06549 0.00082 0.01447 0.04533 0.06011 -3.00537 D50 0.57925 0.00124 0.00519 0.14722 0.15207 0.73133 D51 0.06810 -0.00032 0.01043 0.06082 0.07159 0.13969 D52 -2.57035 0.00011 0.00115 0.16272 0.16355 -2.40679 D53 0.73207 -0.00029 -0.02773 0.43001 0.40202 1.13409 D54 2.81739 -0.00019 -0.02715 0.42618 0.39875 -3.06704 D55 -1.35465 -0.00017 -0.02730 0.42896 0.40138 -0.95327 D56 -2.89988 0.00076 -0.01778 0.32857 0.31108 -2.58880 D57 -0.81456 0.00086 -0.01720 0.32474 0.30781 -0.50675 D58 1.29659 0.00088 -0.01735 0.32752 0.31043 1.60702 D59 -1.36355 -0.00099 0.00730 -0.07675 -0.06968 -1.43323 D60 0.66484 -0.00001 0.00813 -0.07612 -0.06823 0.59661 D61 2.94444 -0.00033 0.00812 -0.07503 -0.06715 2.87729 D62 2.26420 -0.00011 -0.00227 0.02982 0.02779 2.29199 D63 -1.99059 0.00087 -0.00144 0.03045 0.02924 -1.96135 D64 0.28901 0.00055 -0.00144 0.03154 0.03033 0.31933 D65 -3.09872 0.00050 0.00209 -0.01729 -0.01520 -3.11392 D66 -1.02553 0.00043 0.00164 -0.01302 -0.01139 -1.03692 D67 1.09035 0.00070 0.00229 -0.01756 -0.01528 1.07507 D68 1.14465 -0.00032 0.00089 -0.01560 -0.01471 1.12994 D69 -3.06535 -0.00040 0.00044 -0.01134 -0.01089 -3.07625 D70 -0.94947 -0.00012 0.00109 -0.01588 -0.01479 -0.96426 D71 -1.16725 -0.00033 0.00147 -0.01945 -0.01797 -1.18523 D72 0.90593 -0.00040 0.00102 -0.01518 -0.01416 0.89177 D73 3.02181 -0.00012 0.00167 -0.01972 -0.01805 3.00376 D74 -3.12021 -0.00008 -0.00034 -0.00455 -0.00486 -3.12506 D75 0.03162 -0.00010 -0.00057 -0.00439 -0.00494 0.02669 D76 -0.02896 0.00027 0.00146 0.00518 0.00664 -0.02232 D77 3.12287 0.00026 0.00123 0.00534 0.00656 3.12943 D78 3.10544 0.00014 0.00065 0.00375 0.00444 3.10988 D79 0.00543 -0.00001 -0.00022 0.00470 0.00450 0.00993 D80 0.01535 -0.00025 -0.00122 -0.00588 -0.00710 0.00825 D81 -3.08467 -0.00040 -0.00210 -0.00493 -0.00703 -3.09170 D82 0.02020 -0.00011 -0.00070 -0.00148 -0.00217 0.01802 D83 -3.12575 -0.00006 -0.00053 0.00031 -0.00022 -3.12596 D84 -3.13169 -0.00010 -0.00047 -0.00165 -0.00210 -3.13379 D85 0.00555 -0.00005 -0.00029 0.00014 -0.00015 0.00540 D86 0.00256 -0.00008 -0.00034 -0.00168 -0.00202 0.00054 D87 3.13549 0.00010 0.00044 0.00205 0.00248 3.13797 D88 -3.13477 -0.00013 -0.00051 -0.00343 -0.00394 -3.13871 D89 -0.00185 0.00005 0.00027 0.00030 0.00057 -0.00128 D90 -0.01574 0.00011 0.00057 0.00101 0.00158 -0.01416 D91 3.11358 0.00017 0.00087 0.00244 0.00332 3.11689 D92 3.13451 -0.00008 -0.00020 -0.00272 -0.00292 3.13159 D93 -0.01935 -0.00001 0.00010 -0.00129 -0.00119 -0.02054 D94 0.00649 0.00006 0.00022 0.00284 0.00307 0.00956 D95 3.10683 0.00021 0.00109 0.00196 0.00306 3.10989 D96 -3.12258 0.00000 -0.00008 0.00138 0.00130 -3.12128 D97 -0.02223 0.00014 0.00078 0.00050 0.00129 -0.02095 D98 -3.13169 0.00028 0.00217 -0.00603 -0.00386 -3.13556 D99 -0.01496 0.00024 0.00169 -0.00182 -0.00014 -0.01510 D100 -0.00080 -0.00017 -0.00078 0.00259 0.00181 0.00101 D101 3.11592 -0.00022 -0.00126 0.00680 0.00554 3.12146 D102 -1.04239 0.00002 0.00431 -0.07893 -0.07462 -1.11701 D103 3.11645 -0.00027 0.00372 -0.07535 -0.07162 3.04482 D104 1.07278 -0.00008 0.00386 -0.07557 -0.07171 1.00107 D105 2.12269 0.00006 0.00475 -0.08286 -0.07810 2.04458 D106 -0.00166 -0.00023 0.00417 -0.07928 -0.07511 -0.07677 D107 -2.04533 -0.00004 0.00431 -0.07951 -0.07520 -2.12052 D108 3.07670 0.00014 0.00104 0.01636 0.01740 3.09410 D109 -1.10315 0.00008 0.00132 0.00948 0.01080 -1.09235 D110 0.92880 0.00005 0.00146 0.00965 0.01111 0.93991 D111 -1.14460 0.00008 0.00156 0.01326 0.01481 -1.12979 D112 0.95873 0.00002 0.00183 0.00638 0.00822 0.96695 D113 2.99068 -0.00001 0.00198 0.00655 0.00853 2.99920 D114 0.97395 0.00015 0.00132 0.01435 0.01567 0.98962 D115 3.07728 0.00009 0.00160 0.00747 0.00907 3.08635 D116 -1.17396 0.00006 0.00174 0.00764 0.00938 -1.16458 D117 -2.99924 -0.00007 -0.00491 0.04695 0.04204 -2.95720 D118 1.14996 0.00006 -0.00537 0.05179 0.04642 1.19639 D119 -0.96937 -0.00008 -0.00501 0.04837 0.04336 -0.92601 D120 -1.21211 0.00003 0.00364 -0.03689 -0.03325 -1.24535 D121 2.95616 -0.00046 0.00286 -0.03913 -0.03628 2.91988 D122 0.88260 0.00026 0.00411 -0.03465 -0.03054 0.85206 D123 2.95928 0.00010 0.00331 -0.02891 -0.02560 2.93368 D124 0.84436 -0.00039 0.00252 -0.03115 -0.02863 0.81573 D125 -1.22920 0.00033 0.00378 -0.02667 -0.02289 -1.25209 D126 0.94679 0.00013 0.00336 -0.03158 -0.02822 0.91856 D127 -1.16813 -0.00036 0.00257 -0.03382 -0.03125 -1.19939 D128 3.04149 0.00036 0.00383 -0.02935 -0.02552 3.01598 D129 -3.13682 0.00028 0.00326 0.00107 0.00432 -3.13249 D130 -1.05302 -0.00033 0.00336 -0.01359 -0.01021 -1.06323 D131 1.00821 0.00001 0.00349 -0.00992 -0.00644 1.00177 D132 -1.06140 0.00079 0.00371 0.00536 0.00905 -1.05234 D133 1.02240 0.00017 0.00381 -0.00930 -0.00548 1.01692 D134 3.08363 0.00051 0.00394 -0.00564 -0.00171 3.08192 D135 1.03996 0.00027 0.00285 0.00175 0.00458 1.04454 D136 3.12375 -0.00035 0.00295 -0.01292 -0.00995 3.11380 D137 -1.09820 -0.00001 0.00308 -0.00925 -0.00618 -1.10438 D138 -3.12541 0.00039 0.00594 -0.01250 -0.00656 -3.13197 D139 1.01569 0.00042 0.00554 -0.01403 -0.00849 1.00721 D140 -1.06305 0.00021 0.00554 -0.01514 -0.00961 -1.07265 D141 -2.87528 0.00044 -0.00647 0.10892 0.10244 -2.77285 D142 0.28875 -0.00016 -0.00405 0.07941 0.07539 0.36414 D143 1.30870 0.00054 -0.00731 0.12485 0.11751 1.42620 D144 -1.81046 -0.00006 -0.00489 0.09534 0.09046 -1.72000 D145 -0.69441 0.00036 -0.00717 0.11873 0.11154 -0.58287 D146 2.46962 -0.00023 -0.00475 0.08921 0.08449 2.55412 D147 -3.10625 -0.00019 0.00213 -0.01444 -0.01239 -3.11863 D148 0.01393 0.00031 -0.00020 0.01359 0.01346 0.02739 Item Value Threshold Converged? Maximum Force 0.003911 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.895678 0.001800 NO RMS Displacement 0.242831 0.001200 NO Predicted change in Energy=-9.537845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.283804 -3.133749 0.119781 2 6 0 -0.850920 -4.260074 0.992468 3 1 0 -0.939931 -3.947246 2.039493 4 1 0 -1.842884 -4.565705 0.650038 5 1 0 -0.184899 -5.129418 0.955726 6 6 0 -0.165678 -3.565476 -1.359752 7 1 0 0.303235 -2.780552 -1.966468 8 1 0 0.446300 -4.470483 -1.443738 9 1 0 -1.155486 -3.776172 -1.779449 10 6 0 -1.122397 -1.868800 0.175854 11 6 0 -0.546659 -0.580896 0.121196 12 6 0 -1.455533 0.501307 0.147190 13 7 0 -2.779015 0.311998 0.245794 14 6 0 -3.212985 -0.952429 0.243200 15 7 0 -2.451037 -2.045279 0.203238 16 7 0 -4.603576 -1.152480 0.281836 17 6 0 -5.088327 -2.530648 0.456589 18 1 0 -4.776080 -2.875322 1.442384 19 1 0 -6.173061 -2.512859 0.387626 20 1 0 -4.684403 -3.222572 -0.292496 21 16 0 -5.601916 -0.124619 -0.702311 22 6 0 -5.764193 1.360298 0.300138 23 1 0 -6.411342 2.041195 -0.257770 24 1 0 -6.224579 1.083698 1.249984 25 1 0 -4.768346 1.777573 0.442200 26 8 0 -4.904845 0.207487 -1.946117 27 8 0 -6.904566 -0.794844 -0.739579 28 6 0 -1.025173 1.929955 0.139972 29 6 0 -1.589930 2.821427 1.064767 30 6 0 -1.230013 4.166893 1.078333 31 6 0 -0.310714 4.619698 0.138786 32 6 0 0.253368 3.771351 -0.806422 33 6 0 -0.105425 2.424428 -0.795412 34 1 0 0.308826 1.763188 -1.549544 35 1 0 0.949816 4.168926 -1.537221 36 9 0 0.040693 5.921407 0.141369 37 1 0 -1.649292 4.862452 1.797877 38 1 0 -2.311465 2.448827 1.784949 39 6 0 0.928087 -0.373010 0.071230 40 6 0 1.728494 -0.409661 1.140288 41 6 0 3.226434 -0.195242 1.121236 42 6 0 3.961272 -1.286216 0.318303 43 6 0 5.477226 -1.106306 0.195354 44 6 0 5.866037 0.057264 -0.736094 45 6 0 7.364570 0.216686 -0.859141 46 8 0 7.716099 1.450714 -1.271308 47 1 0 8.690036 1.452719 -1.341327 48 8 0 8.189728 -0.645808 -0.617707 49 1 0 5.475930 -0.150505 -1.742451 50 1 0 5.437524 1.014946 -0.421658 51 8 0 5.992142 -2.329757 -0.300777 52 1 0 6.956993 -2.203439 -0.365209 53 1 0 5.898297 -0.901830 1.196252 54 1 0 3.786660 -2.247725 0.812933 55 1 0 3.531787 -1.360003 -0.688726 56 8 0 3.627889 -0.195042 2.494792 57 1 0 4.547608 0.104644 2.541941 58 1 0 3.430846 0.794940 0.678498 59 1 0 1.314710 -0.586861 2.131996 60 1 0 1.367121 -0.174824 -0.907268 61 1 0 0.721895 -2.888815 0.468394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1667206 0.0557141 0.0447297 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3615.1980873085 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.023812 0.000733 -0.004857 Ang= 2.79 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75122387 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001792523 0.002530277 0.001111889 2 6 0.000299445 -0.000761989 -0.000116896 3 1 -0.000294462 0.000111883 0.000037561 4 1 0.000010069 0.000236808 0.000098054 5 1 -0.000034865 0.000054661 0.000232234 6 6 -0.000162113 -0.000886223 0.000135815 7 1 0.000232330 -0.000242003 0.001003883 8 1 -0.000210337 0.000027765 0.000117762 9 1 -0.000098586 0.000006672 -0.000005070 10 6 -0.000427084 -0.000326702 -0.001116843 11 6 0.000261212 0.000526490 -0.000226772 12 6 0.001441227 -0.000031769 -0.001626423 13 7 0.000925745 -0.000355915 0.001270423 14 6 -0.003500649 0.002879188 0.000231490 15 7 0.001868458 -0.002423162 -0.001409256 16 7 -0.001729492 -0.000112744 0.001024099 17 6 -0.001002530 -0.000771638 0.002298042 18 1 0.000991927 -0.001653535 0.000512486 19 1 0.001442702 -0.001284358 0.000569584 20 1 0.000797878 0.001590382 -0.002558272 21 16 -0.001317081 0.000820003 -0.000263056 22 6 -0.000084748 -0.000591880 -0.000174528 23 1 -0.000255419 0.000099297 0.000034340 24 1 -0.000121242 0.000101431 0.000167179 25 1 -0.000138074 0.000077653 -0.000093964 26 8 0.001711494 -0.000387465 -0.000182723 27 8 0.000495836 0.001751132 -0.000956246 28 6 -0.000303526 0.000015194 0.001212654 29 6 0.000270300 0.000102793 -0.000287773 30 6 0.000051902 -0.000119661 0.000201568 31 6 -0.000021414 -0.000023876 -0.000154662 32 6 -0.000127515 -0.000042257 0.000248343 33 6 -0.000222585 0.000432659 -0.000232537 34 1 0.000215668 -0.000069955 -0.000334547 35 1 0.000024739 0.000007189 -0.000014718 36 9 -0.000001310 0.000072046 -0.000093571 37 1 -0.000011880 -0.000023928 0.000013265 38 1 -0.000186695 -0.000025877 0.000009004 39 6 0.000863454 -0.000695240 -0.000584477 40 6 0.000536741 0.000273017 -0.000106632 41 6 0.000417054 -0.000124318 -0.000299188 42 6 0.000376600 -0.000176035 -0.000046716 43 6 -0.000458953 -0.000189363 0.000441563 44 6 -0.000840128 0.000931532 0.000488035 45 6 0.002016384 -0.000700560 -0.000777397 46 8 -0.000597870 0.000172682 -0.000023903 47 1 -0.000413795 0.000015548 -0.000344669 48 8 -0.000687306 0.000153215 -0.000035635 49 1 0.000120276 -0.000014311 0.000008979 50 1 0.000222073 -0.000137483 0.000018232 51 8 0.000582613 0.000081890 0.000088347 52 1 -0.000206510 -0.000064150 0.000199072 53 1 0.000027249 -0.000242403 0.000104213 54 1 -0.000078012 -0.000067722 0.000102135 55 1 0.000056784 0.000114789 -0.000085396 56 8 -0.000039322 0.000416282 -0.000515270 57 1 0.000053330 -0.000349388 0.000061118 58 1 -0.000317439 0.000072745 0.000220977 59 1 -0.000317370 -0.000122713 0.000241578 60 1 -0.000788643 0.000105785 0.000581255 61 1 0.000475992 -0.000762384 -0.000418034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500649 RMS 0.000778479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004014359 RMS 0.000745116 Search for a local minimum. Step number 15 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.49D-04 DEPred=-9.54D-04 R= 1.56D-01 Trust test= 1.56D-01 RLast= 1.12D+00 DXMaxT set to 1.51D+00 ITU= 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.00232 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.00238 0.00239 0.00247 0.00277 Eigenvalues --- 0.00331 0.00361 0.00370 0.00400 0.00497 Eigenvalues --- 0.00529 0.00848 0.00993 0.01206 0.01258 Eigenvalues --- 0.01340 0.01410 0.01525 0.01545 0.01713 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01768 0.01778 0.01845 0.01929 Eigenvalues --- 0.03182 0.03260 0.03333 0.03848 0.03886 Eigenvalues --- 0.04189 0.04276 0.04630 0.04731 0.04740 Eigenvalues --- 0.04863 0.05099 0.05215 0.05406 0.05449 Eigenvalues --- 0.05474 0.05544 0.05652 0.06129 0.06359 Eigenvalues --- 0.06942 0.07073 0.07469 0.07931 0.08359 Eigenvalues --- 0.08716 0.09268 0.09309 0.12088 0.12504 Eigenvalues --- 0.12850 0.15070 0.15528 0.15892 0.15910 Eigenvalues --- 0.15972 0.15987 0.15992 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16020 0.16027 Eigenvalues --- 0.16105 0.16407 0.16646 0.17274 0.17593 Eigenvalues --- 0.17937 0.18941 0.19509 0.19563 0.20736 Eigenvalues --- 0.21730 0.21873 0.21979 0.22000 0.22055 Eigenvalues --- 0.22788 0.22977 0.23663 0.23998 0.24601 Eigenvalues --- 0.24835 0.24932 0.24972 0.25000 0.25044 Eigenvalues --- 0.25488 0.25732 0.25943 0.26813 0.27367 Eigenvalues --- 0.28151 0.28274 0.28327 0.28453 0.28495 Eigenvalues --- 0.28513 0.28519 0.28525 0.28655 0.28891 Eigenvalues --- 0.30053 0.30665 0.30937 0.32310 0.32351 Eigenvalues --- 0.32735 0.33071 0.33775 0.34264 0.34624 Eigenvalues --- 0.34710 0.34750 0.34761 0.34803 0.34806 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34819 0.34828 Eigenvalues --- 0.34841 0.34903 0.35491 0.36633 0.38300 Eigenvalues --- 0.38623 0.39356 0.39551 0.39869 0.39922 Eigenvalues --- 0.40306 0.41426 0.41716 0.41771 0.41781 Eigenvalues --- 0.41790 0.41828 0.45907 0.47587 0.51333 Eigenvalues --- 0.64645 0.75077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.62554660D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47133 0.22673 0.30194 Iteration 1 RMS(Cart)= 0.16674811 RMS(Int)= 0.00771664 Iteration 2 RMS(Cart)= 0.01744839 RMS(Int)= 0.00015310 Iteration 3 RMS(Cart)= 0.00017362 RMS(Int)= 0.00013445 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89801 0.00035 -0.00069 0.00304 0.00235 2.90036 R2 2.92106 0.00017 -0.00065 0.00100 0.00035 2.92141 R3 2.86995 0.00164 0.00522 -0.00494 0.00028 2.87023 R4 2.06400 0.00063 0.00125 0.00077 0.00201 2.06602 R5 2.07185 -0.00030 -0.00091 0.00027 -0.00065 2.07121 R6 2.06548 0.00022 0.00036 0.00012 0.00048 2.06596 R7 2.07069 0.00007 0.00020 -0.00043 -0.00023 2.07046 R8 2.07362 -0.00095 -0.00177 0.00364 0.00186 2.07548 R9 2.07062 0.00016 0.00006 -0.00021 -0.00016 2.07046 R10 2.07032 -0.00003 0.00045 -0.00069 -0.00024 2.07007 R11 2.66790 0.00124 0.00434 -0.01072 -0.00641 2.66149 R12 2.53335 0.00033 -0.00223 0.00491 0.00267 2.53602 R13 2.67107 0.00096 -0.00186 0.00168 -0.00018 2.67088 R14 2.81600 0.00008 -0.00155 -0.00114 -0.00269 2.81332 R15 2.53334 -0.00014 -0.00108 0.00608 0.00502 2.53835 R16 2.81962 -0.00045 0.00136 -0.00098 0.00038 2.82000 R17 2.52624 -0.00114 -0.00082 0.00726 0.00646 2.53270 R18 2.51872 0.00001 0.00249 0.00055 0.00305 2.52176 R19 2.65589 0.00055 -0.00523 0.01076 0.00554 2.66143 R20 2.78045 0.00171 0.00192 0.00079 0.00271 2.78315 R21 3.28493 0.00204 -0.00443 0.00838 0.00394 3.28888 R22 2.05979 0.00189 -0.00150 0.00428 0.00278 2.06258 R23 2.05426 0.00035 0.00256 -0.00212 0.00044 2.05471 R24 2.07271 -0.00203 -0.00237 -0.00052 -0.00289 2.06982 R25 3.39952 -0.00037 0.00091 -0.00135 -0.00043 3.39909 R26 2.76653 -0.00161 -0.00699 -0.00570 -0.01269 2.75384 R27 2.76926 -0.00003 -0.00551 -0.00207 -0.00758 2.76168 R28 2.06464 0.00006 0.00032 -0.00040 -0.00008 2.06456 R29 2.06203 -0.00011 -0.00015 0.00028 0.00013 2.06216 R30 2.05799 0.00010 -0.00026 -0.00068 -0.00094 2.05705 R31 2.65163 0.00016 -0.00081 0.00161 0.00079 2.65242 R32 2.64925 0.00040 0.00003 0.00066 0.00069 2.64994 R33 2.63209 -0.00012 0.00054 0.00067 0.00121 2.63330 R34 2.05112 -0.00015 0.00028 -0.00028 0.00000 2.05112 R35 2.62726 0.00009 0.00027 0.00137 0.00164 2.62890 R36 2.05045 -0.00002 -0.00001 -0.00003 -0.00004 2.05041 R37 2.62618 0.00006 0.00040 0.00116 0.00156 2.62774 R38 2.54794 0.00011 0.00089 -0.00098 -0.00009 2.54784 R39 2.63415 -0.00011 0.00019 0.00098 0.00117 2.63533 R40 2.05031 -0.00001 0.00000 -0.00003 -0.00002 2.05028 R41 2.05064 -0.00034 0.00061 -0.00056 0.00006 2.05070 R42 2.52466 0.00018 0.00062 -0.00152 -0.00090 2.52376 R43 2.06100 0.00063 -0.00076 0.00229 0.00153 2.06254 R44 2.85978 0.00015 0.00073 -0.00169 -0.00096 2.85882 R45 2.05807 -0.00018 -0.00010 -0.00024 -0.00034 2.05773 R46 2.91221 -0.00002 -0.00191 0.00135 -0.00056 2.91165 R47 2.70424 0.00010 0.00008 0.00024 0.00032 2.70456 R48 2.08578 -0.00006 0.00044 -0.00050 -0.00006 2.08572 R49 2.89418 0.00006 0.00000 0.00070 0.00070 2.89488 R50 2.06979 0.00010 -0.00002 0.00043 0.00041 2.07020 R51 2.07355 0.00003 0.00007 -0.00030 -0.00023 2.07332 R52 2.91083 0.00077 -0.00148 0.00244 0.00096 2.91179 R53 2.67789 -0.00009 0.00038 0.00068 0.00106 2.67896 R54 2.08805 0.00014 0.00008 0.00049 0.00057 2.08862 R55 2.85727 0.00062 0.00158 -0.00151 0.00007 2.85735 R56 2.07707 -0.00006 -0.00060 0.00017 -0.00043 2.07664 R57 2.06979 0.00007 0.00106 -0.00066 0.00040 2.07019 R58 2.54677 0.00060 0.00132 0.00081 0.00213 2.54890 R59 2.30134 0.00017 -0.00057 0.00386 0.00329 2.30462 R60 1.84523 0.00045 0.00091 0.00077 0.00168 1.84691 R61 1.84289 0.00005 -0.00065 0.00211 0.00146 1.84435 R62 1.83013 0.00008 0.00059 0.00063 0.00122 1.83135 A1 1.94745 -0.00148 -0.00477 0.00654 0.00182 1.94927 A2 1.96766 -0.00062 0.00282 -0.00916 -0.00639 1.96127 A3 1.90031 0.00024 -0.00310 -0.00400 -0.00712 1.89319 A4 1.88617 0.00203 0.00619 0.00219 0.00838 1.89454 A5 1.87315 0.00034 0.00009 0.00509 0.00521 1.87837 A6 1.88585 -0.00044 -0.00129 -0.00014 -0.00149 1.88436 A7 1.94326 -0.00007 0.00027 0.00214 0.00241 1.94567 A8 1.94197 -0.00023 0.00098 -0.00373 -0.00275 1.93922 A9 1.91648 0.00020 -0.00102 0.00039 -0.00063 1.91584 A10 1.88104 0.00013 -0.00064 0.00087 0.00023 1.88127 A11 1.88361 0.00002 0.00131 -0.00031 0.00100 1.88461 A12 1.89576 -0.00004 -0.00091 0.00071 -0.00020 1.89556 A13 1.94131 0.00062 0.00189 0.00227 0.00417 1.94548 A14 1.92488 0.00014 -0.00034 0.00074 0.00040 1.92528 A15 1.92981 -0.00004 0.00064 -0.00207 -0.00142 1.92838 A16 1.88574 -0.00032 -0.00082 0.00019 -0.00063 1.88511 A17 1.88792 -0.00031 0.00023 -0.00127 -0.00104 1.88688 A18 1.89272 -0.00013 -0.00173 0.00011 -0.00162 1.89110 A19 2.13319 0.00246 0.00086 -0.00605 -0.00523 2.12796 A20 2.02457 -0.00177 0.00143 0.00198 0.00338 2.02795 A21 2.12357 -0.00067 -0.00228 0.00506 0.00272 2.12629 A22 2.02141 0.00000 -0.00100 0.00321 0.00220 2.02361 A23 2.13193 0.00008 0.00725 -0.01297 -0.00571 2.12622 A24 2.12959 -0.00008 -0.00644 0.00979 0.00337 2.13296 A25 2.12709 -0.00043 0.00299 -0.00504 -0.00206 2.12503 A26 2.15021 0.00083 -0.00369 0.00133 -0.00240 2.14781 A27 2.00459 -0.00039 0.00085 0.00454 0.00535 2.00994 A28 2.04194 0.00068 -0.00076 0.00296 0.00229 2.04423 A29 2.20187 0.00001 -0.00164 -0.00311 -0.00499 2.19688 A30 2.04404 -0.00290 -0.00301 0.00494 0.00161 2.04565 A31 2.03727 0.00289 0.00443 -0.00172 0.00239 2.03966 A32 2.04794 0.00043 0.00305 -0.00213 0.00094 2.04889 A33 2.05169 0.00014 0.02062 -0.01444 0.00697 2.05866 A34 2.05841 -0.00358 0.01224 -0.00073 0.01261 2.07102 A35 2.01737 0.00401 0.00103 0.00995 0.01234 2.02971 A36 1.88518 0.00114 -0.00661 0.00993 0.00332 1.88849 A37 1.88167 0.00198 0.01182 -0.00370 0.00810 1.88977 A38 1.96974 -0.00369 -0.00540 -0.01022 -0.01560 1.95414 A39 1.92666 -0.00140 0.00017 -0.00438 -0.00426 1.92240 A40 1.88882 0.00108 0.00506 -0.00044 0.00467 1.89349 A41 1.91184 0.00086 -0.00506 0.00870 0.00363 1.91547 A42 1.79713 -0.00192 0.00764 -0.00481 0.00284 1.79996 A43 1.91950 0.00039 0.00016 0.00190 0.00206 1.92156 A44 1.82811 0.00250 -0.00209 0.00687 0.00477 1.83288 A45 1.90618 -0.00039 -0.00260 -0.00095 -0.00355 1.90264 A46 1.88757 -0.00066 -0.00242 -0.00446 -0.00690 1.88067 A47 2.10064 -0.00015 0.00062 0.00073 0.00133 2.10197 A48 1.85803 -0.00032 -0.00223 -0.00329 -0.00553 1.85250 A49 1.89008 -0.00017 -0.00018 0.00162 0.00145 1.89153 A50 1.88228 0.00001 0.00212 -0.00045 0.00167 1.88396 A51 1.93111 0.00021 -0.00148 0.00234 0.00086 1.93197 A52 1.94922 0.00004 -0.00032 -0.00013 -0.00046 1.94876 A53 1.94915 0.00019 0.00198 -0.00025 0.00172 1.95087 A54 2.08178 -0.00041 0.00343 -0.00337 0.00006 2.08184 A55 2.12960 0.00071 -0.00430 0.00482 0.00052 2.13012 A56 2.07112 -0.00031 0.00078 -0.00110 -0.00033 2.07080 A57 2.11312 0.00017 -0.00055 0.00092 0.00037 2.11349 A58 2.07918 -0.00020 0.00102 -0.00119 -0.00017 2.07900 A59 2.09084 0.00003 -0.00047 0.00026 -0.00021 2.09064 A60 2.07020 0.00006 0.00026 -0.00012 0.00014 2.07034 A61 2.12450 -0.00004 -0.00010 -0.00004 -0.00014 2.12436 A62 2.08849 -0.00002 -0.00017 0.00016 0.00000 2.08849 A63 2.12847 -0.00010 -0.00015 -0.00050 -0.00065 2.12782 A64 2.07770 0.00007 0.00002 0.00031 0.00033 2.07803 A65 2.07700 0.00004 0.00013 0.00020 0.00033 2.07733 A66 2.07146 0.00007 -0.00011 0.00021 0.00010 2.07157 A67 2.08861 -0.00006 -0.00009 -0.00010 -0.00019 2.08842 A68 2.12307 -0.00001 0.00020 -0.00009 0.00010 2.12317 A69 2.11175 0.00011 -0.00024 0.00068 0.00044 2.11219 A70 2.09348 0.00011 -0.00104 0.00076 -0.00028 2.09320 A71 2.07722 -0.00022 0.00134 -0.00134 0.00000 2.07722 A72 2.16790 -0.00053 -0.00025 -0.00336 -0.00358 2.16432 A73 2.04184 0.00005 0.00009 -0.00041 -0.00028 2.04156 A74 2.07343 0.00048 0.00002 0.00381 0.00386 2.07729 A75 2.18837 0.00018 0.00164 -0.00106 0.00057 2.18894 A76 2.10075 -0.00005 0.00046 -0.00075 -0.00030 2.10045 A77 1.99390 -0.00013 -0.00215 0.00192 -0.00023 1.99367 A78 1.95869 -0.00062 0.00201 -0.00510 -0.00309 1.95560 A79 1.83964 0.00018 0.00024 0.00107 0.00132 1.84097 A80 1.89175 0.00027 -0.00087 0.00143 0.00055 1.89230 A81 1.94596 0.00036 0.00127 0.00111 0.00239 1.94835 A82 1.91536 -0.00007 -0.00256 0.00178 -0.00078 1.91458 A83 1.91021 -0.00011 -0.00005 -0.00028 -0.00033 1.90988 A84 2.01601 0.00036 0.00089 0.00036 0.00125 2.01726 A85 1.88615 0.00010 0.00255 -0.00162 0.00094 1.88709 A86 1.91680 -0.00032 -0.00117 -0.00065 -0.00182 1.91498 A87 1.87253 -0.00019 0.00125 -0.00105 0.00021 1.87274 A88 1.89827 -0.00003 -0.00298 0.00159 -0.00139 1.89688 A89 1.86819 0.00007 -0.00054 0.00144 0.00089 1.86908 A90 1.96831 -0.00036 0.00042 -0.00160 -0.00119 1.96713 A91 1.86122 -0.00035 -0.00193 0.00145 -0.00047 1.86074 A92 1.90310 0.00010 0.00129 -0.00210 -0.00080 1.90229 A93 1.92703 0.00068 0.00097 0.00357 0.00454 1.93157 A94 1.88786 0.00000 -0.00122 0.00268 0.00146 1.88932 A95 1.91605 -0.00008 0.00052 -0.00428 -0.00376 1.91229 A96 1.95954 0.00073 0.00112 -0.00147 -0.00033 1.95921 A97 1.89787 -0.00023 0.00606 -0.00390 0.00218 1.90005 A98 1.96941 -0.00036 -0.00374 0.00070 -0.00304 1.96637 A99 1.87253 0.00006 0.00256 -0.00280 -0.00020 1.87234 A100 1.89539 -0.00036 -0.00319 0.00397 0.00078 1.89617 A101 1.86426 0.00015 -0.00272 0.00353 0.00079 1.86505 A102 1.96054 0.00045 0.00003 -0.00061 -0.00049 1.96005 A103 2.19042 0.00023 0.00153 -0.00406 -0.00244 2.18798 A104 2.13222 -0.00067 -0.00183 0.00464 0.00291 2.13513 A105 1.85874 0.00048 0.00301 -0.00299 0.00002 1.85875 A106 1.84502 0.00053 -0.00030 0.00637 0.00608 1.85110 A107 1.88935 0.00051 0.00099 0.00199 0.00298 1.89233 D1 -3.13429 -0.00049 -0.00054 -0.01681 -0.01735 3.13154 D2 -1.03552 -0.00052 -0.00050 -0.01678 -0.01730 -1.05282 D3 1.06386 -0.00060 -0.00168 -0.01803 -0.01972 1.04414 D4 -1.00793 0.00062 0.00604 -0.01576 -0.00973 -1.01766 D5 1.09084 0.00058 0.00608 -0.01574 -0.00968 1.08116 D6 -3.09296 0.00051 0.00490 -0.01699 -0.01210 -3.10506 D7 1.08463 -0.00016 0.00409 -0.02447 -0.02035 1.06427 D8 -3.09980 -0.00020 0.00413 -0.02445 -0.02030 -3.12009 D9 -1.00041 -0.00027 0.00295 -0.02570 -0.02272 -1.02313 D10 -3.07452 -0.00005 0.00321 -0.01256 -0.00934 -3.08386 D11 -0.98256 0.00006 0.00320 -0.01036 -0.00715 -0.98971 D12 1.11070 -0.00004 0.00124 -0.01108 -0.00983 1.10087 D13 1.03590 0.00030 -0.00150 -0.00687 -0.00839 1.02751 D14 3.12786 0.00040 -0.00152 -0.00468 -0.00620 3.12165 D15 -1.06207 0.00030 -0.00348 -0.00539 -0.00888 -1.07095 D16 -0.99406 -0.00040 -0.00323 -0.01047 -0.01371 -1.00777 D17 1.09790 -0.00030 -0.00325 -0.00827 -0.01152 1.08638 D18 -3.09203 -0.00040 -0.00521 -0.00899 -0.01420 -3.10622 D19 2.52541 -0.00023 0.08790 -0.13389 -0.04595 2.47946 D20 -0.68060 0.00001 0.08813 -0.11652 -0.02836 -0.70896 D21 -1.59714 -0.00107 0.08823 -0.13012 -0.04190 -1.63904 D22 1.48004 -0.00083 0.08847 -0.11275 -0.02431 1.45572 D23 0.42454 0.00016 0.09090 -0.12308 -0.03217 0.39238 D24 -2.78146 0.00040 0.09114 -0.10571 -0.01458 -2.79604 D25 3.11264 -0.00016 -0.01425 0.01753 0.00325 3.11589 D26 -0.05287 -0.00051 -0.02130 0.01869 -0.00258 -0.05545 D27 0.03908 -0.00039 -0.01463 -0.00067 -0.01533 0.02375 D28 -3.12643 -0.00073 -0.02168 0.00048 -0.02116 3.13560 D29 -3.13366 0.00034 0.00986 0.00625 0.01608 -3.11758 D30 -0.05610 0.00071 0.01022 0.02307 0.03333 -0.02277 D31 0.02332 0.00008 0.00830 -0.01698 -0.00870 0.01462 D32 3.10747 0.00010 0.01503 0.00179 0.01676 3.12423 D33 -3.09439 0.00041 0.01502 -0.01779 -0.00271 -3.09710 D34 -0.01024 0.00044 0.02175 0.00098 0.02275 0.01251 D35 -1.41175 -0.00049 0.10939 -0.24670 -0.13732 -1.54907 D36 1.73479 -0.00051 0.11881 -0.25542 -0.13661 1.59818 D37 1.70445 -0.00085 0.10204 -0.24559 -0.14355 1.56090 D38 -1.43220 -0.00087 0.11147 -0.25431 -0.14283 -1.57503 D39 -0.06391 -0.00018 0.00202 0.01091 0.01291 -0.05100 D40 3.13065 -0.00024 -0.00412 -0.00633 -0.01045 3.12021 D41 -2.30602 0.00009 0.07339 -0.07339 -0.00003 -2.30606 D42 0.87577 0.00012 0.07538 -0.08364 -0.00830 0.86748 D43 0.78181 0.00011 0.07975 -0.05611 0.02368 0.80549 D44 -2.31958 0.00014 0.08174 -0.06635 0.01542 -2.30416 D45 0.04791 0.00058 -0.00755 0.01450 0.00694 0.05484 D46 -3.08984 -0.00162 -0.02411 -0.02267 -0.04675 -3.13659 D47 0.01202 -0.00081 0.00141 -0.03159 -0.03010 -0.01808 D48 -3.13340 0.00138 0.01801 0.00547 0.02342 -3.10998 D49 -3.00537 0.00124 0.00051 -0.05927 -0.05926 -3.06464 D50 0.73133 -0.00112 -0.06882 -0.05366 -0.12190 0.60943 D51 0.13969 -0.00074 -0.01456 -0.09286 -0.10801 0.03169 D52 -2.40679 -0.00310 -0.08389 -0.08725 -0.17064 -2.57743 D53 1.13409 -0.00065 -0.27443 0.13471 -0.13968 0.99441 D54 -3.06704 -0.00060 -0.27140 0.13293 -0.13838 3.07777 D55 -0.95327 -0.00049 -0.27312 0.13488 -0.13815 -1.09142 D56 -2.58880 -0.00087 -0.20414 0.12588 -0.07837 -2.66717 D57 -0.50675 -0.00082 -0.20111 0.12410 -0.07707 -0.58382 D58 1.60702 -0.00071 -0.20283 0.12605 -0.07684 1.53018 D59 -1.43323 0.00104 0.05312 0.01928 0.07267 -1.36056 D60 0.59661 -0.00024 0.05421 0.01651 0.07097 0.66759 D61 2.87729 0.00159 0.05362 0.02353 0.07741 2.95470 D62 2.29199 -0.00004 -0.01975 0.03287 0.01286 2.30486 D63 -1.96135 -0.00132 -0.01867 0.03011 0.01116 -1.95018 D64 0.31933 0.00051 -0.01926 0.03712 0.01760 0.33693 D65 -3.11392 -0.00087 0.01270 -0.01588 -0.00318 -3.11709 D66 -1.03692 -0.00089 0.00967 -0.01407 -0.00440 -1.04132 D67 1.07507 -0.00075 0.01318 -0.01370 -0.00052 1.07455 D68 1.12994 -0.00017 0.00977 -0.01520 -0.00543 1.12451 D69 -3.07625 -0.00018 0.00674 -0.01339 -0.00665 -3.08290 D70 -0.96426 -0.00004 0.01025 -0.01302 -0.00277 -0.96703 D71 -1.18523 0.00084 0.01279 -0.01197 0.00082 -1.18441 D72 0.89177 0.00083 0.00976 -0.01016 -0.00041 0.89137 D73 3.00376 0.00096 0.01327 -0.00979 0.00347 3.00724 D74 -3.12506 -0.00002 0.00181 -0.00394 -0.00214 -3.12720 D75 0.02669 0.00002 0.00133 -0.00254 -0.00121 0.02548 D76 -0.02232 -0.00002 -0.00024 0.00610 0.00586 -0.01646 D77 3.12943 0.00001 -0.00072 0.00751 0.00679 3.13622 D78 3.10988 -0.00003 -0.00088 0.00342 0.00253 3.11241 D79 0.00993 -0.00009 -0.00288 0.00043 -0.00245 0.00748 D80 0.00825 0.00000 0.00103 -0.00672 -0.00569 0.00257 D81 -3.09170 -0.00005 -0.00097 -0.00970 -0.01067 -3.10237 D82 0.01802 0.00003 -0.00042 -0.00162 -0.00204 0.01598 D83 -3.12596 0.00002 -0.00107 -0.00003 -0.00110 -3.12706 D84 -3.13379 -0.00001 0.00007 -0.00305 -0.00298 -3.13677 D85 0.00540 -0.00002 -0.00058 -0.00146 -0.00204 0.00337 D86 0.00054 -0.00001 0.00031 -0.00242 -0.00210 -0.00157 D87 3.13797 -0.00003 -0.00034 0.00137 0.00104 3.13901 D88 -3.13871 0.00000 0.00095 -0.00397 -0.00303 3.14145 D89 -0.00128 -0.00002 0.00030 -0.00018 0.00012 -0.00116 D90 -0.01416 -0.00001 0.00045 0.00182 0.00227 -0.01189 D91 3.11689 0.00001 0.00020 0.00401 0.00421 3.12110 D92 3.13159 0.00001 0.00110 -0.00197 -0.00087 3.13072 D93 -0.02054 0.00003 0.00084 0.00022 0.00106 -0.01948 D94 0.00956 0.00001 -0.00112 0.00284 0.00172 0.01128 D95 3.10989 0.00007 0.00081 0.00585 0.00665 3.11655 D96 -3.12128 -0.00001 -0.00086 0.00061 -0.00025 -3.12153 D97 -0.02095 0.00005 0.00107 0.00362 0.00468 -0.01627 D98 -3.13556 -0.00008 0.00689 -0.00710 -0.00021 -3.13576 D99 -0.01510 -0.00001 0.00385 -0.00091 0.00294 -0.01216 D100 0.00101 -0.00006 -0.00270 0.00175 -0.00095 0.00006 D101 3.12146 0.00001 -0.00574 0.00794 0.00220 3.12367 D102 -1.11701 0.00000 0.04906 -0.09738 -0.04833 -1.16534 D103 3.04482 -0.00021 0.04618 -0.09651 -0.05033 2.99449 D104 1.00107 -0.00030 0.04653 -0.09743 -0.05090 0.95017 D105 2.04458 -0.00006 0.05190 -0.10321 -0.05131 1.99327 D106 -0.07677 -0.00027 0.04902 -0.10234 -0.05331 -0.13008 D107 -2.12052 -0.00037 0.04938 -0.10325 -0.05388 -2.17440 D108 3.09410 -0.00006 -0.00687 0.02016 0.01329 3.10739 D109 -1.09235 0.00000 -0.00277 0.01784 0.01508 -1.07727 D110 0.93991 -0.00004 -0.00261 0.01829 0.01568 0.95559 D111 -1.12979 0.00000 -0.00436 0.01888 0.01452 -1.11527 D112 0.96695 0.00007 -0.00025 0.01656 0.01631 0.98325 D113 2.99920 0.00003 -0.00010 0.01702 0.01691 3.01612 D114 0.98962 0.00006 -0.00533 0.02048 0.01515 1.00477 D115 3.08635 0.00012 -0.00122 0.01816 0.01694 3.10329 D116 -1.16458 0.00008 -0.00107 0.01861 0.01755 -1.14703 D117 -2.95720 -0.00039 -0.03319 0.00256 -0.03062 -2.98783 D118 1.19639 0.00004 -0.03652 0.00745 -0.02907 1.16732 D119 -0.92601 -0.00003 -0.03410 0.00467 -0.02944 -0.95545 D120 -1.24535 0.00038 0.02571 -0.00321 0.02251 -1.22285 D121 2.91988 -0.00001 0.02555 -0.00765 0.01791 2.93779 D122 0.85206 0.00023 0.02533 -0.00229 0.02304 0.87510 D123 2.93368 0.00017 0.02093 -0.00059 0.02034 2.95402 D124 0.81573 -0.00023 0.02077 -0.00503 0.01574 0.83147 D125 -1.25209 0.00001 0.02054 0.00033 0.02087 -1.23122 D126 0.91856 0.00020 0.02242 -0.00253 0.01989 0.93845 D127 -1.19939 -0.00019 0.02226 -0.00697 0.01529 -1.18410 D128 3.01598 0.00004 0.02203 -0.00161 0.02042 3.03640 D129 -3.13249 -0.00029 0.00499 -0.04181 -0.03682 3.11387 D130 -1.06323 0.00008 0.01289 -0.04872 -0.03584 -1.09908 D131 1.00177 -0.00010 0.01119 -0.04648 -0.03529 0.96648 D132 -1.05234 -0.00050 0.00349 -0.03857 -0.03508 -1.08742 D133 1.01692 -0.00013 0.01139 -0.04548 -0.03410 0.98282 D134 3.08192 -0.00032 0.00969 -0.04324 -0.03355 3.04837 D135 1.04454 -0.00019 0.00394 -0.04001 -0.03606 1.00848 D136 3.11380 0.00017 0.01184 -0.04691 -0.03508 3.07872 D137 -1.10438 -0.00001 0.01014 -0.04467 -0.03453 -1.13891 D138 -3.13197 -0.00007 0.01672 -0.03185 -0.01513 3.13608 D139 1.00721 0.00018 0.01686 -0.03294 -0.01609 0.99112 D140 -1.07265 -0.00019 0.01744 -0.03578 -0.01833 -1.09099 D141 -2.77285 -0.00030 -0.06859 0.04490 -0.02367 -2.79652 D142 0.36414 0.00041 -0.04890 0.03752 -0.01139 0.35274 D143 1.42620 -0.00049 -0.07843 0.05237 -0.02603 1.40017 D144 -1.72000 0.00023 -0.05874 0.04499 -0.01376 -1.73375 D145 -0.58287 -0.00052 -0.07497 0.04771 -0.02725 -0.61012 D146 2.55412 0.00020 -0.05528 0.04033 -0.01497 2.53915 D147 -3.11863 0.00047 0.01131 0.00681 0.01816 -3.10047 D148 0.02739 -0.00022 -0.00757 0.01394 0.00633 0.03372 Item Value Threshold Converged? Maximum Force 0.004014 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.737605 0.001800 NO RMS Displacement 0.177747 0.001200 NO Predicted change in Energy=-1.118439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.217068 -3.140318 -0.014934 2 6 0 -0.726022 -4.261337 0.901531 3 1 0 -0.770719 -3.935698 1.947119 4 1 0 -1.728746 -4.584219 0.609108 5 1 0 -0.050839 -5.122295 0.843999 6 6 0 -0.138563 -3.599094 -1.489147 7 1 0 0.280841 -2.814053 -2.132624 8 1 0 0.498409 -4.486110 -1.577992 9 1 0 -1.135774 -3.851449 -1.865793 10 6 0 -1.084119 -1.895405 0.058162 11 6 0 -0.532743 -0.600174 0.013934 12 6 0 -1.457761 0.467505 0.058863 13 7 0 -2.780303 0.253437 0.155551 14 6 0 -3.195270 -1.020925 0.147424 15 7 0 -2.409544 -2.098931 0.111068 16 7 0 -4.582099 -1.247145 0.242469 17 6 0 -5.049519 -2.640722 0.334917 18 1 0 -4.570049 -3.104566 1.198780 19 1 0 -6.128798 -2.630348 0.466380 20 1 0 -4.791032 -3.219628 -0.558246 21 16 0 -5.666051 -0.119430 -0.520612 22 6 0 -5.686872 1.266697 0.625514 23 1 0 -6.378337 1.999601 0.203227 24 1 0 -6.046786 0.908929 1.591579 25 1 0 -4.674686 1.661535 0.692668 26 8 0 -5.111947 0.324953 -1.793062 27 8 0 -6.978167 -0.760788 -0.468179 28 6 0 -1.046680 1.901962 0.043407 29 6 0 -1.604538 2.786079 0.980012 30 6 0 -1.260591 4.136417 0.988690 31 6 0 -0.362285 4.601428 0.033641 32 6 0 0.197839 3.759077 -0.920456 33 6 0 -0.145076 2.407437 -0.904233 34 1 0 0.270583 1.749815 -1.660794 35 1 0 0.880005 4.164494 -1.660342 36 9 0 -0.025588 5.906971 0.031997 37 1 0 -1.675457 4.826064 1.716403 38 1 0 -2.307147 2.403933 1.713777 39 6 0 0.937884 -0.374347 -0.037176 40 6 0 1.714316 -0.261908 1.043618 41 6 0 3.208467 -0.025424 1.028976 42 6 0 3.978509 -1.226733 0.447692 43 6 0 5.497686 -1.054743 0.351488 44 6 0 5.913823 -0.035211 -0.726296 45 6 0 7.412646 0.155057 -0.786296 46 8 0 7.758202 1.309925 -1.391435 47 1 0 8.735020 1.327995 -1.417815 48 8 0 8.241445 -0.628749 -0.354962 49 1 0 5.592327 -0.406285 -1.709426 50 1 0 5.441912 0.943461 -0.586227 51 8 0 6.033040 -2.335182 0.062386 52 1 0 6.999506 -2.215472 -0.002135 53 1 0 5.882472 -0.704201 1.326492 54 1 0 3.788869 -2.095163 1.087995 55 1 0 3.588492 -1.469447 -0.548663 56 8 0 3.569216 0.223247 2.391448 57 1 0 4.492156 0.517864 2.415009 58 1 0 3.413120 0.875262 0.424765 59 1 0 1.281289 -0.322863 2.040853 60 1 0 1.392167 -0.293054 -1.026254 61 1 0 0.793229 -2.866639 0.300788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1689341 0.0553649 0.0444169 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3613.2476313313 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007414 -0.000711 -0.003000 Ang= 0.92 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75242541 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440915 0.001345074 0.001210049 2 6 -0.000568223 -0.000144723 0.000773103 3 1 -0.000287597 0.000152893 -0.000297692 4 1 -0.000058998 0.000120202 0.000107259 5 1 0.000075551 -0.000157275 0.000293335 6 6 0.000165549 -0.000574657 -0.000125353 7 1 0.000762478 -0.000657612 0.001166400 8 1 -0.000174482 -0.000118042 0.000068372 9 1 -0.000052688 0.000152526 -0.000011234 10 6 0.000671822 0.000175626 0.000636228 11 6 0.000828583 0.001258370 -0.001304249 12 6 0.001106089 0.002115063 0.001288218 13 7 -0.001094018 -0.001510081 0.001319685 14 6 0.002076737 -0.000609907 -0.002259137 15 7 -0.000382453 0.000965244 0.000426031 16 7 -0.003565010 -0.000669312 -0.001781431 17 6 -0.000710608 -0.000712745 -0.000306310 18 1 0.000047705 0.000066150 0.000007876 19 1 0.000622158 0.000133393 0.000111039 20 1 0.000282377 0.000231376 -0.000368815 21 16 0.002849701 -0.003616783 -0.002816755 22 6 0.000150421 -0.001004187 -0.000071532 23 1 -0.000005432 0.000147869 0.000063032 24 1 -0.000003463 0.000256326 0.000141176 25 1 -0.000016600 0.000334455 -0.000129352 26 8 -0.004748557 0.002666431 -0.001252377 27 8 0.001704083 0.000789878 0.003868875 28 6 0.001099891 -0.000570483 0.000650407 29 6 -0.000372814 0.000597086 -0.000534983 30 6 -0.000530261 -0.000053040 0.000255691 31 6 0.000094134 -0.000452469 0.000636914 32 6 0.000579323 -0.000191879 0.000562160 33 6 -0.000029670 0.000448041 -0.000350245 34 1 0.000121063 -0.000129307 -0.000132639 35 1 0.000010170 -0.000002279 0.000029276 36 9 0.000003284 0.000092993 0.000049294 37 1 -0.000021519 -0.000018804 -0.000002836 38 1 -0.000073616 -0.000044359 -0.000110022 39 6 0.000219186 -0.000384946 -0.001283631 40 6 0.000614487 -0.000092193 -0.000667127 41 6 0.000168820 -0.000002676 -0.000998543 42 6 0.000101615 -0.000598305 0.000245264 43 6 -0.000086022 -0.000521036 -0.000060819 44 6 -0.000172154 -0.000296602 0.000279474 45 6 -0.000101232 -0.002184558 0.000223167 46 8 -0.000883486 -0.001233958 0.000268349 47 1 0.000374209 0.000298253 -0.000081135 48 8 0.000445609 0.003294682 -0.000345069 49 1 0.000267321 0.000141834 0.000118293 50 1 -0.000041767 -0.000089290 -0.000051498 51 8 -0.001034858 0.000374842 -0.000426720 52 1 0.001380010 0.000077289 -0.000087701 53 1 -0.000143636 0.000206498 -0.000063851 54 1 -0.000186685 -0.000054297 0.000093321 55 1 0.000059529 0.000230097 -0.000041278 56 8 -0.000149658 0.000281750 -0.000300859 57 1 0.000192922 0.000228162 0.000533663 58 1 -0.000284872 0.000035254 0.000433866 59 1 -0.000217469 -0.000269469 0.000394743 60 1 -0.000855954 -0.000235556 0.000531899 61 1 0.000219889 -0.000016828 -0.000523263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004748557 RMS 0.000959435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005572421 RMS 0.000763817 Search for a local minimum. Step number 16 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.20D-03 DEPred=-1.12D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 2.5322D+00 1.6148D+00 Trust test= 1.07D+00 RLast= 5.38D-01 DXMaxT set to 1.61D+00 ITU= 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00161 0.00235 0.00237 0.00237 Eigenvalues --- 0.00237 0.00238 0.00239 0.00249 0.00274 Eigenvalues --- 0.00335 0.00359 0.00368 0.00402 0.00499 Eigenvalues --- 0.00582 0.00767 0.00992 0.01208 0.01255 Eigenvalues --- 0.01340 0.01396 0.01523 0.01544 0.01699 Eigenvalues --- 0.01757 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01774 0.01860 0.01930 Eigenvalues --- 0.03170 0.03259 0.03303 0.03843 0.03949 Eigenvalues --- 0.04190 0.04420 0.04653 0.04738 0.04760 Eigenvalues --- 0.04849 0.05091 0.05214 0.05411 0.05426 Eigenvalues --- 0.05482 0.05547 0.05627 0.06112 0.06389 Eigenvalues --- 0.07027 0.07093 0.07432 0.07913 0.08409 Eigenvalues --- 0.08725 0.09275 0.09374 0.12251 0.12501 Eigenvalues --- 0.12855 0.15086 0.15524 0.15755 0.15915 Eigenvalues --- 0.15973 0.15990 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16014 0.16022 0.16032 Eigenvalues --- 0.16192 0.16361 0.16657 0.17244 0.17577 Eigenvalues --- 0.17974 0.18907 0.19541 0.19572 0.21027 Eigenvalues --- 0.21743 0.21863 0.21988 0.22002 0.22073 Eigenvalues --- 0.22968 0.23186 0.23536 0.23997 0.24718 Eigenvalues --- 0.24931 0.24977 0.25000 0.25018 0.25111 Eigenvalues --- 0.25556 0.25779 0.25924 0.26818 0.27226 Eigenvalues --- 0.28048 0.28283 0.28333 0.28469 0.28500 Eigenvalues --- 0.28517 0.28520 0.28615 0.28650 0.28729 Eigenvalues --- 0.30115 0.30666 0.30877 0.32326 0.32371 Eigenvalues --- 0.33035 0.33214 0.33792 0.34297 0.34625 Eigenvalues --- 0.34717 0.34739 0.34764 0.34790 0.34804 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34821 0.34824 Eigenvalues --- 0.34840 0.34863 0.35367 0.37293 0.38305 Eigenvalues --- 0.38647 0.39273 0.39761 0.39870 0.39890 Eigenvalues --- 0.40553 0.41481 0.41724 0.41770 0.41781 Eigenvalues --- 0.41792 0.41824 0.46391 0.48840 0.54441 Eigenvalues --- 0.64670 0.75906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.42358922D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.60184 0.27377 0.00277 0.12162 Iteration 1 RMS(Cart)= 0.21120277 RMS(Int)= 0.02647173 Iteration 2 RMS(Cart)= 0.17331687 RMS(Int)= 0.00912677 Iteration 3 RMS(Cart)= 0.01657145 RMS(Int)= 0.00005852 Iteration 4 RMS(Cart)= 0.00013938 RMS(Int)= 0.00003329 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90036 0.00020 -0.00102 0.00312 0.00210 2.90246 R2 2.92141 -0.00067 -0.00015 -0.00199 -0.00214 2.91927 R3 2.87023 0.00127 0.00164 -0.00370 -0.00205 2.86817 R4 2.06602 0.00031 -0.00041 0.00202 0.00161 2.06763 R5 2.07121 -0.00017 -0.00004 0.00011 0.00006 2.07127 R6 2.06596 0.00013 -0.00010 0.00069 0.00059 2.06655 R7 2.07046 0.00017 0.00015 -0.00027 -0.00012 2.07034 R8 2.07548 -0.00153 -0.00115 -0.00016 -0.00131 2.07417 R9 2.07046 0.00021 0.00007 0.00021 0.00028 2.07074 R10 2.07007 0.00008 0.00020 -0.00041 -0.00020 2.06987 R11 2.66149 0.00276 0.00356 -0.00412 -0.00054 2.66095 R12 2.53602 -0.00165 -0.00147 -0.00005 -0.00151 2.53450 R13 2.67088 0.00057 -0.00053 0.00276 0.00222 2.67311 R14 2.81332 0.00137 0.00041 0.00323 0.00365 2.81696 R15 2.53835 -0.00316 -0.00207 0.00056 -0.00152 2.53683 R16 2.82000 -0.00107 0.00026 -0.00323 -0.00297 2.81703 R17 2.53270 -0.00369 -0.00252 0.00056 -0.00197 2.53073 R18 2.52176 -0.00154 -0.00035 -0.00186 -0.00222 2.51955 R19 2.66143 -0.00438 -0.00346 -0.00002 -0.00348 2.65796 R20 2.78315 -0.00044 -0.00057 0.00122 0.00065 2.78380 R21 3.28888 -0.00038 -0.00278 0.00771 0.00493 3.29381 R22 2.06258 -0.00006 -0.00151 0.00459 0.00308 2.06565 R23 2.05471 0.00058 0.00055 0.00054 0.00109 2.05580 R24 2.06982 -0.00039 0.00047 -0.00343 -0.00296 2.06686 R25 3.39909 0.00010 0.00040 -0.00115 -0.00074 3.39834 R26 2.75384 0.00557 0.00262 -0.00214 0.00048 2.75432 R27 2.76168 0.00423 0.00131 -0.00161 -0.00030 2.76138 R28 2.06456 0.00013 0.00011 0.00009 0.00019 2.06476 R29 2.06216 -0.00011 -0.00007 -0.00010 -0.00017 2.06199 R30 2.05705 -0.00003 0.00024 -0.00096 -0.00072 2.05633 R31 2.65242 -0.00035 -0.00052 0.00079 0.00027 2.65269 R32 2.64994 -0.00031 -0.00026 0.00035 0.00009 2.65003 R33 2.63330 -0.00075 -0.00025 -0.00081 -0.00106 2.63224 R34 2.05112 -0.00011 0.00009 -0.00053 -0.00044 2.05068 R35 2.62890 -0.00078 -0.00049 -0.00024 -0.00074 2.62816 R36 2.05041 -0.00002 0.00001 -0.00002 -0.00001 2.05040 R37 2.62774 -0.00057 -0.00043 -0.00001 -0.00044 2.62729 R38 2.54784 -0.00002 0.00028 -0.00037 -0.00009 2.54776 R39 2.63533 -0.00089 -0.00034 -0.00087 -0.00121 2.63412 R40 2.05028 -0.00002 0.00001 -0.00002 -0.00001 2.05027 R41 2.05070 -0.00016 0.00019 -0.00097 -0.00078 2.04992 R42 2.52376 0.00048 0.00051 -0.00065 -0.00014 2.52362 R43 2.06254 0.00063 -0.00078 0.00401 0.00322 2.06576 R44 2.85882 0.00012 0.00054 -0.00098 -0.00044 2.85838 R45 2.05773 -0.00006 0.00009 -0.00046 -0.00037 2.05736 R46 2.91165 0.00022 -0.00032 0.00130 0.00097 2.91262 R47 2.70456 -0.00043 -0.00008 -0.00067 -0.00075 2.70381 R48 2.08572 -0.00018 0.00014 -0.00099 -0.00085 2.08487 R49 2.89488 0.00009 -0.00024 0.00099 0.00075 2.89564 R50 2.07020 0.00003 -0.00016 0.00052 0.00036 2.07055 R51 2.07332 0.00011 0.00009 0.00004 0.00014 2.07346 R52 2.91179 -0.00023 -0.00080 0.00195 0.00115 2.91294 R53 2.67896 -0.00075 -0.00023 -0.00101 -0.00124 2.67772 R54 2.08862 -0.00016 -0.00019 0.00016 -0.00003 2.08858 R55 2.85735 -0.00002 0.00032 -0.00051 -0.00019 2.85716 R56 2.07664 0.00001 -0.00003 0.00004 0.00001 2.07665 R57 2.07019 -0.00005 0.00016 -0.00039 -0.00023 2.06996 R58 2.54890 -0.00051 -0.00036 0.00039 0.00004 2.54894 R59 2.30462 -0.00327 -0.00132 0.00003 -0.00129 2.30333 R60 1.84691 -0.00037 -0.00035 0.00027 -0.00008 1.84682 R61 1.84435 -0.00090 -0.00070 0.00028 -0.00042 1.84393 R62 1.83135 -0.00059 -0.00026 -0.00033 -0.00059 1.83076 A1 1.94927 -0.00192 -0.00213 0.00092 -0.00120 1.94807 A2 1.96127 0.00027 0.00331 -0.01133 -0.00802 1.95325 A3 1.89319 0.00049 0.00159 -0.00027 0.00132 1.89451 A4 1.89454 0.00143 -0.00129 0.00748 0.00617 1.90071 A5 1.87837 0.00046 -0.00187 0.00815 0.00629 1.88465 A6 1.88436 -0.00070 0.00021 -0.00437 -0.00417 1.88019 A7 1.94567 -0.00062 -0.00071 -0.00157 -0.00228 1.94339 A8 1.93922 -0.00007 0.00122 -0.00378 -0.00256 1.93665 A9 1.91584 0.00051 -0.00008 0.00277 0.00269 1.91853 A10 1.88127 0.00031 -0.00024 0.00186 0.00161 1.88288 A11 1.88461 0.00004 -0.00004 0.00070 0.00066 1.88527 A12 1.89556 -0.00017 -0.00016 0.00015 -0.00001 1.89556 A13 1.94548 0.00015 -0.00094 0.00179 0.00085 1.94633 A14 1.92528 0.00003 -0.00021 0.00155 0.00134 1.92662 A15 1.92838 0.00007 0.00065 -0.00070 -0.00005 1.92834 A16 1.88511 -0.00007 -0.00002 -0.00013 -0.00015 1.88496 A17 1.88688 -0.00017 0.00046 -0.00349 -0.00304 1.88384 A18 1.89110 -0.00002 0.00009 0.00088 0.00096 1.89206 A19 2.12796 0.00336 0.00219 0.00281 0.00497 2.13293 A20 2.02795 -0.00225 -0.00069 -0.00628 -0.00701 2.02095 A21 2.12629 -0.00112 -0.00182 0.00436 0.00256 2.12885 A22 2.02361 -0.00081 -0.00099 0.00031 -0.00065 2.02296 A23 2.12622 0.00123 0.00433 -0.00976 -0.00545 2.12077 A24 2.13296 -0.00042 -0.00333 0.00957 0.00623 2.13918 A25 2.12503 0.00035 0.00171 -0.00474 -0.00300 2.12203 A26 2.14781 0.00067 -0.00034 0.00254 0.00222 2.15003 A27 2.00994 -0.00103 -0.00159 0.00237 0.00080 2.01074 A28 2.04423 -0.00016 -0.00113 0.00325 0.00210 2.04633 A29 2.19688 0.00204 0.00132 0.00004 0.00143 2.19831 A30 2.04565 -0.00036 -0.00108 0.00332 0.00232 2.04796 A31 2.03966 -0.00166 0.00008 -0.00457 -0.00441 2.03525 A32 2.04889 -0.00030 0.00067 -0.00335 -0.00264 2.04624 A33 2.05866 -0.00055 0.00275 -0.00254 0.00004 2.05870 A34 2.07102 0.00070 -0.00100 0.01086 0.00982 2.08084 A35 2.02971 -0.00011 -0.00498 0.01874 0.01380 2.04351 A36 1.88849 0.00010 -0.00321 0.01015 0.00694 1.89544 A37 1.88977 -0.00011 0.00028 0.00118 0.00144 1.89121 A38 1.95414 -0.00037 0.00444 -0.01883 -0.01439 1.93976 A39 1.92240 -0.00007 0.00174 -0.00689 -0.00516 1.91724 A40 1.89349 0.00023 -0.00038 0.00501 0.00466 1.89814 A41 1.91547 0.00022 -0.00281 0.00924 0.00641 1.92188 A42 1.79996 0.00037 0.00134 -0.00010 0.00124 1.80120 A43 1.92156 -0.00021 -0.00066 0.00317 0.00251 1.92407 A44 1.83288 -0.00076 -0.00272 0.00270 -0.00003 1.83286 A45 1.90264 0.00039 0.00071 0.00203 0.00274 1.90538 A46 1.88067 0.00040 0.00178 -0.00375 -0.00198 1.87869 A47 2.10197 -0.00013 -0.00026 -0.00364 -0.00388 2.09809 A48 1.85250 -0.00023 0.00136 -0.00525 -0.00389 1.84861 A49 1.89153 -0.00010 -0.00056 0.00099 0.00043 1.89196 A50 1.88396 0.00022 -0.00003 0.00109 0.00106 1.88501 A51 1.93197 0.00001 -0.00072 0.00091 0.00018 1.93216 A52 1.94876 -0.00009 0.00013 -0.00237 -0.00224 1.94652 A53 1.95087 0.00017 -0.00011 0.00423 0.00412 1.95499 A54 2.08184 0.00048 0.00099 -0.00066 0.00033 2.08217 A55 2.13012 -0.00040 -0.00147 0.00214 0.00067 2.13079 A56 2.07080 -0.00008 0.00039 -0.00144 -0.00105 2.06975 A57 2.11349 0.00006 -0.00031 0.00118 0.00087 2.11436 A58 2.07900 0.00001 0.00037 -0.00093 -0.00056 2.07844 A59 2.09064 -0.00007 -0.00005 -0.00030 -0.00035 2.09028 A60 2.07034 -0.00008 0.00002 -0.00025 -0.00023 2.07011 A61 2.12436 0.00005 0.00002 0.00001 0.00003 2.12439 A62 2.08849 0.00003 -0.00004 0.00024 0.00020 2.08869 A63 2.12782 0.00011 0.00021 -0.00049 -0.00028 2.12754 A64 2.07803 -0.00005 -0.00012 0.00029 0.00017 2.07820 A65 2.07733 -0.00006 -0.00009 0.00020 0.00011 2.07744 A66 2.07157 0.00010 -0.00009 0.00068 0.00060 2.07216 A67 2.08842 -0.00003 0.00006 -0.00021 -0.00015 2.08826 A68 2.12317 -0.00007 0.00002 -0.00045 -0.00043 2.12274 A69 2.11219 -0.00011 -0.00024 0.00032 0.00008 2.11227 A70 2.09320 0.00007 -0.00022 0.00081 0.00058 2.09378 A71 2.07722 0.00004 0.00042 -0.00088 -0.00047 2.07675 A72 2.16432 -0.00005 0.00128 -0.00483 -0.00359 2.16073 A73 2.04156 0.00008 0.00004 0.00111 0.00111 2.04267 A74 2.07729 -0.00003 -0.00136 0.00382 0.00242 2.07971 A75 2.18894 -0.00010 0.00025 -0.00162 -0.00138 2.18757 A76 2.10045 0.00005 0.00024 -0.00026 -0.00003 2.10042 A77 1.99367 0.00005 -0.00052 0.00203 0.00150 1.99517 A78 1.95560 -0.00013 0.00175 -0.00691 -0.00515 1.95045 A79 1.84097 -0.00017 -0.00041 0.00031 -0.00009 1.84087 A80 1.89230 0.00011 -0.00046 0.00206 0.00159 1.89390 A81 1.94835 0.00021 -0.00053 0.00265 0.00212 1.95047 A82 1.91458 -0.00012 -0.00043 -0.00045 -0.00088 1.91370 A83 1.90988 0.00010 0.00006 0.00253 0.00259 1.91247 A84 2.01726 0.00036 -0.00020 0.00129 0.00109 2.01835 A85 1.88709 0.00010 0.00027 0.00232 0.00259 1.88968 A86 1.91498 -0.00030 0.00040 -0.00493 -0.00453 1.91045 A87 1.87274 -0.00021 0.00022 -0.00014 0.00007 1.87281 A88 1.89688 -0.00001 -0.00029 0.00007 -0.00022 1.89666 A89 1.86908 0.00005 -0.00044 0.00160 0.00117 1.87025 A90 1.96713 0.00020 0.00058 -0.00071 -0.00013 1.96700 A91 1.86074 0.00014 -0.00026 0.00137 0.00111 1.86185 A92 1.90229 0.00003 0.00069 -0.00028 0.00041 1.90270 A93 1.93157 -0.00036 -0.00134 0.00092 -0.00043 1.93114 A94 1.88932 0.00003 -0.00077 0.00162 0.00085 1.89017 A95 1.91229 -0.00003 0.00119 -0.00308 -0.00188 1.91041 A96 1.95921 -0.00037 0.00026 -0.00235 -0.00208 1.95713 A97 1.90005 0.00006 0.00093 -0.00284 -0.00190 1.89815 A98 1.96637 0.00002 0.00012 -0.00073 -0.00061 1.96576 A99 1.87234 0.00002 0.00058 -0.00139 -0.00081 1.87153 A100 1.89617 0.00034 -0.00093 0.00466 0.00372 1.89990 A101 1.86505 -0.00007 -0.00101 0.00283 0.00181 1.86686 A102 1.96005 0.00114 0.00013 0.00400 0.00413 1.96418 A103 2.18798 -0.00029 0.00114 -0.00409 -0.00294 2.18504 A104 2.13513 -0.00085 -0.00134 0.00017 -0.00116 2.13397 A105 1.85875 0.00042 0.00074 0.00200 0.00274 1.86149 A106 1.85110 -0.00126 -0.00211 -0.00055 -0.00266 1.84844 A107 1.89233 -0.00019 -0.00079 0.00154 0.00075 1.89307 D1 3.13154 -0.00030 0.00634 -0.02029 -0.01396 3.11758 D2 -1.05282 -0.00038 0.00638 -0.02157 -0.01520 -1.06802 D3 1.04414 -0.00030 0.00690 -0.02199 -0.01509 1.02905 D4 -1.01766 0.00034 0.00549 -0.01813 -0.01263 -1.03029 D5 1.08116 0.00027 0.00552 -0.01941 -0.01387 1.06729 D6 -3.10506 0.00034 0.00605 -0.01982 -0.01376 -3.11883 D7 1.06427 -0.00004 0.00888 -0.03069 -0.02182 1.04245 D8 -3.12009 -0.00011 0.00891 -0.03197 -0.02306 3.14003 D9 -1.02313 -0.00004 0.00944 -0.03239 -0.02295 -1.04608 D10 -3.08386 0.00006 0.00473 -0.02917 -0.02444 -3.10830 D11 -0.98971 0.00008 0.00395 -0.02713 -0.02318 -1.01289 D12 1.10087 0.00013 0.00434 -0.02548 -0.02115 1.07972 D13 1.02751 0.00000 0.00289 -0.02071 -0.01781 1.00970 D14 3.12165 0.00003 0.00211 -0.01866 -0.01654 3.10511 D15 -1.07095 0.00007 0.00250 -0.01702 -0.01451 -1.08546 D16 -1.00777 -0.00017 0.00428 -0.02383 -0.01955 -1.02732 D17 1.08638 -0.00014 0.00351 -0.02178 -0.01829 1.06809 D18 -3.10622 -0.00010 0.00389 -0.02014 -0.01626 -3.12248 D19 2.47946 0.00028 0.04174 -0.04566 -0.00389 2.47557 D20 -0.70896 0.00028 0.03517 -0.02434 0.01085 -0.69811 D21 -1.63904 -0.00096 0.04035 -0.04681 -0.00646 -1.64550 D22 1.45572 -0.00096 0.03378 -0.02549 0.00828 1.46401 D23 0.39238 -0.00003 0.03759 -0.03559 0.00199 0.39436 D24 -2.79604 -0.00003 0.03102 -0.01426 0.01673 -2.77932 D25 3.11589 -0.00021 -0.00527 0.01808 0.01285 3.12874 D26 -0.05545 -0.00037 -0.00473 0.02284 0.01813 -0.03732 D27 0.02375 -0.00020 0.00163 -0.00416 -0.00254 0.02121 D28 3.13560 -0.00036 0.00217 0.00060 0.00274 3.13834 D29 -3.11758 -0.00028 -0.00251 -0.01230 -0.01475 -3.13233 D30 -0.02277 -0.00015 -0.00892 0.00896 0.00002 -0.02275 D31 0.01462 0.00033 0.00470 0.00100 0.00570 0.02032 D32 3.12423 -0.00008 -0.00134 0.00772 0.00640 3.13063 D33 -3.09710 0.00046 0.00400 -0.00342 0.00058 -3.09652 D34 0.01251 0.00006 -0.00204 0.00331 0.00127 0.01378 D35 -1.54907 -0.00067 0.08278 -0.43520 -0.35242 -1.90149 D36 1.59818 -0.00063 0.08580 -0.45682 -0.37101 1.22717 D37 1.56090 -0.00085 0.08341 -0.43033 -0.34692 1.21399 D38 -1.57503 -0.00081 0.08643 -0.45195 -0.36551 -1.94054 D39 -0.05100 -0.00013 -0.00324 -0.00286 -0.00612 -0.05713 D40 3.12021 0.00023 0.00230 -0.00911 -0.00680 3.11341 D41 -2.30606 0.00007 0.01793 -0.05080 -0.03286 -2.33892 D42 0.86748 0.00020 0.02098 -0.05230 -0.03131 0.83617 D43 0.80549 -0.00029 0.01233 -0.04460 -0.03228 0.77321 D44 -2.30416 -0.00016 0.01538 -0.04610 -0.03072 -2.33489 D45 0.05484 -0.00020 -0.00498 0.00856 0.00360 0.05844 D46 -3.13659 0.00038 0.01084 -0.02176 -0.01096 3.13564 D47 -0.01808 0.00037 0.01107 -0.01151 -0.00045 -0.01853 D48 -3.10998 -0.00024 -0.00468 0.01851 0.01384 -3.09614 D49 -3.06464 -0.00022 0.02912 -0.02128 0.00764 -3.05700 D50 0.60943 -0.00027 0.03428 -0.08038 -0.04594 0.56349 D51 0.03169 0.00041 0.04348 -0.04870 -0.00539 0.02630 D52 -2.57743 0.00036 0.04863 -0.10781 -0.05897 -2.63640 D53 0.99441 -0.00021 -0.01932 -0.08997 -0.10929 0.88512 D54 3.07777 -0.00031 -0.01891 -0.09182 -0.11072 2.96705 D55 -1.09142 -0.00034 -0.01946 -0.09135 -0.11078 -1.20220 D56 -2.66717 0.00009 -0.02348 -0.03444 -0.05795 -2.72512 D57 -0.58382 0.00000 -0.02307 -0.03629 -0.05937 -0.64319 D58 1.53018 -0.00003 -0.02362 -0.03582 -0.05944 1.47074 D59 -1.36056 -0.00029 -0.01371 0.04136 0.02780 -1.33275 D60 0.66759 0.00026 -0.01247 0.04504 0.03273 0.70032 D61 2.95470 -0.00060 -0.01517 0.04454 0.02951 2.98421 D62 2.30486 -0.00021 -0.01062 -0.01045 -0.02121 2.28364 D63 -1.95018 0.00034 -0.00938 -0.00677 -0.01629 -1.96647 D64 0.33693 -0.00051 -0.01208 -0.00728 -0.01951 0.31742 D65 -3.11709 0.00026 0.00504 -0.00452 0.00052 -3.11658 D66 -1.04132 0.00009 0.00464 -0.00578 -0.00114 -1.04247 D67 1.07455 0.00037 0.00416 0.00052 0.00469 1.07924 D68 1.12451 0.00015 0.00479 -0.00898 -0.00419 1.12032 D69 -3.08290 -0.00002 0.00440 -0.01025 -0.00585 -3.08875 D70 -0.96703 0.00026 0.00392 -0.00394 -0.00002 -0.96705 D71 -1.18441 -0.00028 0.00323 -0.00295 0.00029 -1.18412 D72 0.89137 -0.00044 0.00284 -0.00421 -0.00137 0.88999 D73 3.00724 -0.00017 0.00236 0.00209 0.00446 3.01169 D74 -3.12720 0.00006 0.00115 0.00081 0.00195 -3.12525 D75 0.02548 0.00012 0.00058 0.00601 0.00658 0.03206 D76 -0.01646 -0.00007 -0.00184 0.00232 0.00048 -0.01598 D77 3.13622 -0.00001 -0.00241 0.00752 0.00511 3.14133 D78 3.11241 -0.00007 -0.00097 -0.00255 -0.00352 3.10889 D79 0.00748 -0.00013 0.00021 -0.01056 -0.01035 -0.00287 D80 0.00257 0.00004 0.00205 -0.00405 -0.00200 0.00056 D81 -3.10237 -0.00002 0.00324 -0.01206 -0.00883 -3.11120 D82 0.01598 0.00005 0.00045 0.00079 0.00124 0.01722 D83 -3.12706 0.00003 -0.00001 0.00138 0.00137 -3.12569 D84 -3.13677 -0.00001 0.00103 -0.00445 -0.00342 -3.14019 D85 0.00337 -0.00003 0.00057 -0.00385 -0.00329 0.00008 D86 -0.00157 0.00000 0.00078 -0.00231 -0.00153 -0.00309 D87 3.13901 -0.00007 -0.00033 -0.00247 -0.00280 3.13621 D88 3.14145 0.00002 0.00124 -0.00289 -0.00166 3.13979 D89 -0.00116 -0.00006 0.00012 -0.00305 -0.00293 -0.00409 D90 -0.01189 -0.00003 -0.00058 0.00064 0.00006 -0.01183 D91 3.12110 -0.00002 -0.00130 0.00350 0.00220 3.12330 D92 3.13072 0.00004 0.00053 0.00080 0.00133 3.13205 D93 -0.01948 0.00006 -0.00019 0.00366 0.00347 -0.01600 D94 0.01128 0.00001 -0.00087 0.00260 0.00173 0.01302 D95 3.11655 0.00007 -0.00205 0.01057 0.00852 3.12506 D96 -3.12153 -0.00001 -0.00013 -0.00032 -0.00045 -3.12198 D97 -0.01627 0.00005 -0.00132 0.00765 0.00633 -0.00993 D98 -3.13576 0.00006 0.00252 -0.01622 -0.01371 3.13372 D99 -0.01216 0.00008 0.00037 -0.00575 -0.00539 -0.01755 D100 0.00006 0.00002 -0.00055 0.00580 0.00525 0.00532 D101 3.12367 0.00004 -0.00270 0.01627 0.01357 3.13724 D102 -1.16534 -0.00018 0.03240 -0.19145 -0.15905 -1.32440 D103 2.99449 -0.00025 0.03230 -0.19093 -0.15863 2.83586 D104 0.95017 -0.00034 0.03266 -0.19501 -0.16235 0.78782 D105 1.99327 -0.00021 0.03442 -0.20134 -0.16692 1.82635 D106 -0.13008 -0.00028 0.03432 -0.20081 -0.16649 -0.29658 D107 -2.17440 -0.00036 0.03468 -0.20490 -0.17022 -2.34461 D108 3.10739 0.00004 -0.00652 0.02166 0.01514 3.12253 D109 -1.07727 0.00007 -0.00616 0.02405 0.01790 -1.05938 D110 0.95559 0.00003 -0.00631 0.02459 0.01827 0.97387 D111 -1.11527 -0.00012 -0.00622 0.01924 0.01301 -1.10226 D112 0.98325 -0.00009 -0.00587 0.02163 0.01577 0.99902 D113 3.01612 -0.00013 -0.00602 0.02217 0.01615 3.03226 D114 1.00477 0.00006 -0.00679 0.02388 0.01709 1.02185 D115 3.10329 0.00009 -0.00643 0.02627 0.01984 3.12313 D116 -1.14703 0.00005 -0.00659 0.02681 0.02022 -1.12681 D117 -2.98783 -0.00015 0.00255 -0.03710 -0.03456 -3.02238 D118 1.16732 0.00000 0.00097 -0.03041 -0.02943 1.13789 D119 -0.95545 -0.00006 0.00182 -0.03331 -0.03149 -0.98694 D120 -1.22285 -0.00004 -0.00155 0.01483 0.01328 -1.20957 D121 2.93779 0.00020 -0.00005 0.01320 0.01315 2.95094 D122 0.87510 0.00014 -0.00167 0.01622 0.01455 0.88964 D123 2.95402 -0.00023 -0.00194 0.01113 0.00919 2.96321 D124 0.83147 0.00000 -0.00044 0.00949 0.00906 0.84053 D125 -1.23122 -0.00005 -0.00206 0.01252 0.01046 -1.22076 D126 0.93845 -0.00018 -0.00139 0.00929 0.00790 0.94635 D127 -1.18410 0.00005 0.00011 0.00765 0.00776 -1.17633 D128 3.03640 0.00000 -0.00151 0.01068 0.00916 3.04556 D129 3.11387 0.00043 0.01705 0.03570 0.05275 -3.11656 D130 -1.09908 0.00028 0.01856 0.03069 0.04924 -1.04983 D131 0.96648 0.00024 0.01799 0.03189 0.04988 1.01636 D132 -1.08742 0.00049 0.01617 0.03760 0.05378 -1.03364 D133 0.98282 0.00034 0.01768 0.03259 0.05027 1.03309 D134 3.04837 0.00031 0.01711 0.03379 0.05090 3.09928 D135 1.00848 0.00026 0.01635 0.03540 0.05175 1.06023 D136 3.07872 0.00010 0.01786 0.03039 0.04824 3.12696 D137 -1.13891 0.00007 0.01728 0.03159 0.04887 -1.09004 D138 3.13608 0.00048 0.01218 0.03916 0.05134 -3.09577 D139 0.99112 0.00036 0.01244 0.03860 0.05104 1.04216 D140 -1.09099 0.00057 0.01347 0.03797 0.05145 -1.03954 D141 -2.79652 -0.00008 -0.00913 0.05221 0.04308 -2.75344 D142 0.35274 0.00024 -0.00848 0.04213 0.03364 0.38639 D143 1.40017 0.00005 -0.01082 0.05798 0.04716 1.44733 D144 -1.73375 0.00037 -0.01017 0.04790 0.03773 -1.69602 D145 -0.61012 -0.00006 -0.00947 0.05306 0.04358 -0.56653 D146 2.53915 0.00026 -0.00882 0.04298 0.03415 2.57330 D147 -3.10047 -0.00003 -0.00377 -0.03092 -0.03470 -3.13516 D148 0.03372 -0.00034 -0.00438 -0.02121 -0.02559 0.00813 Item Value Threshold Converged? Maximum Force 0.005572 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 1.627742 0.001800 NO RMS Displacement 0.369641 0.001200 NO Predicted change in Energy=-1.028128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.153964 -3.151479 -0.150002 2 6 0 -0.628165 -4.272434 0.786820 3 1 0 -0.638022 -3.941684 1.831749 4 1 0 -1.639836 -4.596986 0.527804 5 1 0 0.045446 -5.133047 0.710112 6 6 0 -0.105081 -3.621548 -1.620745 7 1 0 0.265971 -2.829863 -2.284286 8 1 0 0.558472 -4.487589 -1.722844 9 1 0 -1.104460 -3.909090 -1.964698 10 6 0 -1.039196 -1.922200 -0.055852 11 6 0 -0.517479 -0.615524 -0.112395 12 6 0 -1.464185 0.432126 -0.028012 13 7 0 -2.775161 0.184754 0.121237 14 6 0 -3.161158 -1.097617 0.119852 15 7 0 -2.355639 -2.157513 0.046270 16 7 0 -4.533403 -1.359340 0.283472 17 6 0 -4.960022 -2.765052 0.393307 18 1 0 -4.349098 -3.256327 1.155069 19 1 0 -6.006341 -2.783349 0.690571 20 1 0 -4.829422 -3.292232 -0.556051 21 16 0 -5.697090 -0.223557 -0.344151 22 6 0 -5.646790 1.118873 0.851391 23 1 0 -6.384562 1.849970 0.512255 24 1 0 -5.920587 0.719656 1.829289 25 1 0 -4.641356 1.535026 0.847697 26 8 0 -5.264228 0.275964 -1.643184 27 8 0 -6.989736 -0.890937 -0.206508 28 6 0 -1.089641 1.874711 -0.057550 29 6 0 -1.660824 2.752038 0.877622 30 6 0 -1.353022 4.110513 0.872533 31 6 0 -0.478487 4.591545 -0.095982 32 6 0 0.094018 3.756449 -1.048764 33 6 0 -0.210976 2.396660 -1.017791 34 1 0 0.221074 1.743725 -1.768616 35 1 0 0.758351 4.173538 -1.798318 36 9 0 -0.178972 5.905953 -0.113431 37 1 0 -1.777756 4.794385 1.599992 38 1 0 -2.342081 2.356816 1.624144 39 6 0 0.948050 -0.365787 -0.221769 40 6 0 1.693390 0.129008 0.769719 41 6 0 3.182220 0.386855 0.700221 42 6 0 3.993605 -0.919501 0.803545 43 6 0 5.515465 -0.763532 0.716537 44 6 0 5.991476 -0.348258 -0.689544 45 6 0 7.496778 -0.231849 -0.770107 46 8 0 7.900516 0.561127 -1.783792 47 1 0 8.877477 0.570641 -1.759962 48 8 0 8.284891 -0.778557 -0.018018 49 1 0 5.685792 -1.120994 -1.408609 50 1 0 5.545086 0.594350 -1.024326 51 8 0 6.073938 -2.012795 1.084369 52 1 0 7.041632 -1.888831 1.066429 53 1 0 5.839818 0.010744 1.435444 54 1 0 3.768637 -1.388229 1.768024 55 1 0 3.666575 -1.615797 0.021158 56 8 0 3.466869 1.275111 1.785188 57 1 0 4.391613 1.555851 1.717385 58 1 0 3.406613 0.888205 -0.256591 59 1 0 1.236946 0.391709 1.722573 60 1 0 1.425745 -0.619132 -1.171825 61 1 0 0.857818 -2.856734 0.144226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1704569 0.0549255 0.0441441 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3615.1670023160 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 0.029408 0.000204 -0.005159 Ang= 3.42 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75333795 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167329 0.000961872 0.000712662 2 6 -0.001065265 -0.000527705 0.000583742 3 1 -0.000292601 0.000214661 -0.000100389 4 1 -0.000285135 -0.000129977 -0.000236486 5 1 -0.000039572 -0.000251239 0.000140115 6 6 -0.000162230 -0.000590155 -0.000246371 7 1 0.000294073 -0.000405208 0.000781472 8 1 -0.000036251 -0.000037319 0.000206811 9 1 0.000092225 0.000012950 0.000035304 10 6 0.000911799 0.001262307 0.001395655 11 6 -0.001523854 0.001203542 -0.002953013 12 6 0.000899660 0.000039645 0.000945473 13 7 -0.001063517 -0.000136243 0.001270586 14 6 0.004584400 -0.000523034 -0.002124399 15 7 -0.002008213 0.000929348 -0.000121429 16 7 -0.002126892 -0.000920334 -0.003206440 17 6 0.000616490 0.000661475 -0.001098828 18 1 -0.000169862 0.001847251 -0.001022056 19 1 -0.000013226 0.001067650 0.000338236 20 1 -0.000041167 -0.000420645 0.001789793 21 16 0.001547459 -0.004626731 -0.001040081 22 6 -0.000212745 -0.000385815 -0.000196230 23 1 0.000207012 0.000075805 0.000048769 24 1 -0.000041909 0.000148227 0.000019853 25 1 0.000073493 0.000047098 -0.000213608 26 8 -0.004041771 0.002004257 -0.001612892 27 8 0.001599250 -0.000274864 0.004407635 28 6 0.001353136 0.000167533 -0.000070710 29 6 -0.000627658 0.000116043 -0.000094017 30 6 -0.000341279 0.000160978 -0.000252957 31 6 0.000393952 -0.000293054 0.000542560 32 6 0.000229968 -0.000074407 0.000756865 33 6 -0.000054202 0.001212262 -0.000722244 34 1 0.000041656 -0.000230103 0.000147174 35 1 0.000020045 -0.000015935 0.000031227 36 9 -0.000007723 0.000026943 -0.000043773 37 1 -0.000026742 -0.000002162 0.000000883 38 1 0.000062758 0.000032328 -0.000074531 39 6 0.001187393 -0.000637313 0.002082128 40 6 -0.000290445 -0.001041563 -0.001323515 41 6 0.000453004 0.000866175 -0.000608040 42 6 0.000506905 -0.000401382 -0.000212912 43 6 0.000119052 -0.001262851 0.000322212 44 6 -0.000847954 0.000017701 0.000685561 45 6 0.001283198 -0.001300376 -0.001120031 46 8 0.000116219 -0.000984168 0.000065668 47 1 -0.000122459 0.000196059 0.000695607 48 8 -0.001117819 0.001680602 -0.001525526 49 1 0.000127939 0.000139209 0.000070243 50 1 -0.000134076 -0.000084157 -0.000017143 51 8 0.001140539 0.000062883 0.000363536 52 1 -0.000540929 0.001151558 0.000848423 53 1 0.000029055 0.000439195 -0.000231320 54 1 -0.000261217 -0.000080207 0.000123991 55 1 -0.000000076 0.000079189 0.000131868 56 8 -0.000081290 0.000330254 0.000143335 57 1 0.000004930 0.000033559 0.000182397 58 1 -0.000397667 -0.000108342 0.000446494 59 1 -0.000144544 -0.000513743 0.000351572 60 1 0.000368638 -0.000260569 0.000621893 61 1 -0.000311287 -0.000668958 -0.000820798 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626731 RMS 0.001027042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004703332 RMS 0.000889213 Search for a local minimum. Step number 17 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -9.13D-04 DEPred=-1.03D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.93D-01 DXNew= 2.7157D+00 2.6785D+00 Trust test= 8.88D-01 RLast= 8.93D-01 DXMaxT set to 2.68D+00 ITU= 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00139 0.00235 0.00237 0.00237 Eigenvalues --- 0.00238 0.00238 0.00240 0.00253 0.00302 Eigenvalues --- 0.00348 0.00360 0.00400 0.00438 0.00503 Eigenvalues --- 0.00628 0.00874 0.00993 0.01208 0.01290 Eigenvalues --- 0.01347 0.01449 0.01516 0.01548 0.01696 Eigenvalues --- 0.01759 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01774 0.01781 0.01863 0.01961 Eigenvalues --- 0.03167 0.03260 0.03349 0.03869 0.03987 Eigenvalues --- 0.04192 0.04490 0.04666 0.04749 0.04792 Eigenvalues --- 0.04932 0.05096 0.05261 0.05418 0.05432 Eigenvalues --- 0.05484 0.05540 0.05617 0.06103 0.06420 Eigenvalues --- 0.07094 0.07108 0.07407 0.07877 0.08394 Eigenvalues --- 0.08734 0.09247 0.09377 0.12269 0.12497 Eigenvalues --- 0.12879 0.15073 0.15608 0.15899 0.15931 Eigenvalues --- 0.15974 0.15989 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16013 0.16027 0.16158 Eigenvalues --- 0.16276 0.16401 0.16826 0.17168 0.17531 Eigenvalues --- 0.18014 0.18760 0.19567 0.19582 0.21700 Eigenvalues --- 0.21822 0.21919 0.22002 0.22078 0.22510 Eigenvalues --- 0.22973 0.23460 0.23791 0.23999 0.24722 Eigenvalues --- 0.24870 0.24977 0.25000 0.25030 0.25229 Eigenvalues --- 0.25758 0.25890 0.26431 0.26847 0.27425 Eigenvalues --- 0.28269 0.28314 0.28422 0.28477 0.28512 Eigenvalues --- 0.28519 0.28554 0.28602 0.28724 0.29392 Eigenvalues --- 0.30345 0.30713 0.30980 0.32323 0.32370 Eigenvalues --- 0.33062 0.33233 0.33813 0.34366 0.34620 Eigenvalues --- 0.34687 0.34759 0.34763 0.34787 0.34804 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34820 0.34824 0.34829 Eigenvalues --- 0.34842 0.35026 0.35771 0.38044 0.38302 Eigenvalues --- 0.38644 0.39317 0.39750 0.39881 0.39898 Eigenvalues --- 0.40483 0.41513 0.41726 0.41773 0.41785 Eigenvalues --- 0.41797 0.41843 0.47572 0.49507 0.51292 Eigenvalues --- 0.64652 0.75361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.06386861D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.72217 0.00605 0.27179 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.24138113 RMS(Int)= 0.08113461 Iteration 2 RMS(Cart)= 0.21695291 RMS(Int)= 0.05809988 Iteration 3 RMS(Cart)= 0.23599054 RMS(Int)= 0.03453330 Iteration 4 RMS(Cart)= 0.16434148 RMS(Int)= 0.01013824 Iteration 5 RMS(Cart)= 0.05035070 RMS(Int)= 0.00068645 Iteration 6 RMS(Cart)= 0.00129157 RMS(Int)= 0.00012420 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00012420 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012420 Iteration 1 RMS(Cart)= 0.23327600 RMS(Int)= 0.06936851 Iteration 2 RMS(Cart)= 0.21767117 RMS(Int)= 0.04740857 Iteration 3 RMS(Cart)= 0.20526113 RMS(Int)= 0.02340468 Iteration 4 RMS(Cart)= 0.13891721 RMS(Int)= 0.00522521 Iteration 5 RMS(Cart)= 0.00936692 RMS(Int)= 0.00010480 Iteration 6 RMS(Cart)= 0.00005408 RMS(Int)= 0.00010356 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010356 ITry= 2 IFail=0 DXMaxC= 3.06D+00 DCOld= 3.37D+00 DXMaxT= 2.68D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22524301 RMS(Int)= 0.05780427 Iteration 2 RMS(Cart)= 0.21798904 RMS(Int)= 0.03665791 Iteration 3 RMS(Cart)= 0.18139473 RMS(Int)= 0.01291326 Iteration 4 RMS(Cart)= 0.06054767 RMS(Int)= 0.00096742 Iteration 5 RMS(Cart)= 0.00187489 RMS(Int)= 0.00008794 Iteration 6 RMS(Cart)= 0.00000232 RMS(Int)= 0.00008794 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008794 ITry= 3 IFail=0 DXMaxC= 2.73D+00 DCOld= 3.06D+00 DXMaxT= 2.68D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90246 -0.00011 -0.00122 0.00378 0.00181 2.90427 R2 2.91927 -0.00037 0.00050 -0.00607 -0.00436 2.91491 R3 2.86817 0.00241 0.00049 -0.00170 -0.00087 2.86730 R4 2.06763 0.00110 -0.00099 0.00737 0.00490 2.07253 R5 2.07127 -0.00029 0.00016 -0.00036 -0.00013 2.07114 R6 2.06655 -0.00035 -0.00030 0.00051 0.00011 2.06666 R7 2.07034 0.00024 0.00009 0.00024 0.00029 2.07063 R8 2.07417 -0.00091 -0.00014 -0.00267 -0.00228 2.07189 R9 2.07074 0.00013 -0.00004 0.00092 0.00070 2.07144 R10 2.06987 0.00006 0.00012 -0.00063 -0.00038 2.06949 R11 2.66095 0.00113 0.00189 -0.00536 -0.00238 2.65857 R12 2.53450 -0.00109 -0.00031 -0.00116 -0.00129 2.53321 R13 2.67311 0.00140 -0.00057 0.00615 0.00443 2.67754 R14 2.81696 -0.00143 -0.00028 0.00083 0.00038 2.81734 R15 2.53683 -0.00154 -0.00094 -0.00073 -0.00146 2.53537 R16 2.81703 0.00017 0.00072 -0.00631 -0.00432 2.81271 R17 2.53073 -0.00260 -0.00121 -0.00198 -0.00282 2.52791 R18 2.51955 0.00084 -0.00021 0.00107 0.00056 2.52011 R19 2.65796 -0.00317 -0.00054 -0.01029 -0.00877 2.64919 R20 2.78380 -0.00092 -0.00092 -0.00011 -0.00100 2.78280 R21 3.29381 -0.00333 -0.00244 0.00869 0.00451 3.29832 R22 2.06565 -0.00188 -0.00161 0.00472 0.00216 2.06782 R23 2.05580 0.00053 -0.00042 0.00214 0.00129 2.05709 R24 2.06686 0.00076 0.00161 -0.00456 -0.00203 2.06482 R25 3.39834 0.00028 0.00033 0.00015 0.00045 3.39879 R26 2.75432 0.00470 0.00332 0.00080 0.00396 2.75828 R27 2.76138 0.00434 0.00214 0.00283 0.00441 2.76579 R28 2.06476 0.00014 -0.00003 0.00091 0.00070 2.06545 R29 2.06199 -0.00012 0.00001 -0.00092 -0.00073 2.06126 R30 2.05633 0.00011 0.00046 -0.00181 -0.00099 2.05533 R31 2.65269 -0.00038 -0.00029 0.00152 0.00093 2.65362 R32 2.65003 0.00000 -0.00021 0.00084 0.00046 2.65049 R33 2.63224 -0.00018 -0.00003 -0.00136 -0.00113 2.63111 R34 2.05068 0.00000 0.00012 -0.00077 -0.00049 2.05019 R35 2.62816 -0.00070 -0.00024 -0.00014 -0.00036 2.62780 R36 2.05040 -0.00003 0.00002 -0.00001 0.00001 2.05041 R37 2.62729 -0.00015 -0.00030 0.00121 0.00067 2.62796 R38 2.54776 0.00005 0.00005 0.00194 0.00161 2.54936 R39 2.63412 -0.00084 0.00002 -0.00276 -0.00219 2.63193 R40 2.05027 -0.00003 0.00001 -0.00004 -0.00002 2.05025 R41 2.04992 0.00003 0.00020 -0.00119 -0.00075 2.04917 R42 2.52362 0.00094 0.00028 -0.00128 -0.00074 2.52288 R43 2.06576 -0.00035 -0.00131 0.00893 0.00583 2.07159 R44 2.85838 -0.00077 0.00038 -0.00391 -0.00275 2.85563 R45 2.05736 -0.00005 0.00020 -0.00066 -0.00033 2.05703 R46 2.91262 0.00020 -0.00012 0.00122 0.00086 2.91348 R47 2.70381 -0.00042 0.00012 -0.00173 -0.00126 2.70255 R48 2.08487 0.00001 0.00025 -0.00143 -0.00089 2.08397 R49 2.89564 -0.00015 -0.00040 0.00038 -0.00009 2.89554 R50 2.07055 -0.00007 -0.00021 0.00100 0.00059 2.07114 R51 2.07346 0.00013 0.00002 0.00062 0.00052 2.07398 R52 2.91294 0.00063 -0.00058 0.00337 0.00212 2.91505 R53 2.67772 -0.00048 0.00006 -0.00211 -0.00163 2.67608 R54 2.08858 0.00007 -0.00015 0.00083 0.00052 2.08910 R55 2.85716 0.00111 0.00003 0.00330 0.00268 2.85984 R56 2.07665 0.00004 0.00011 0.00021 0.00028 2.07693 R57 2.06996 -0.00010 -0.00005 -0.00084 -0.00072 2.06925 R58 2.54894 -0.00089 -0.00059 0.00196 0.00098 2.54992 R59 2.30333 -0.00156 -0.00054 -0.00049 -0.00093 2.30241 R60 1.84682 -0.00038 -0.00043 0.00243 0.00151 1.84834 R61 1.84393 -0.00075 -0.00028 0.00059 0.00019 1.84412 R62 1.83076 -0.00014 -0.00017 0.00114 0.00074 1.83150 A1 1.94807 -0.00194 -0.00016 -0.00332 -0.00281 1.94526 A2 1.95325 0.00148 0.00396 -0.01218 -0.00578 1.94747 A3 1.89451 -0.00004 0.00157 -0.00538 -0.00275 1.89176 A4 1.90071 0.00071 -0.00399 0.01979 0.01184 1.91255 A5 1.88465 0.00058 -0.00316 0.01505 0.00890 1.89355 A6 1.88019 -0.00078 0.00156 -0.01359 -0.00933 1.87086 A7 1.94339 -0.00035 -0.00002 -0.00788 -0.00633 1.93705 A8 1.93665 -0.00012 0.00146 -0.00747 -0.00452 1.93213 A9 1.91853 0.00028 -0.00057 0.00909 0.00670 1.92524 A10 1.88288 0.00023 -0.00051 0.00440 0.00299 1.88587 A11 1.88527 0.00001 -0.00046 0.00188 0.00106 1.88634 A12 1.89556 -0.00005 0.00006 0.00027 0.00028 1.89584 A13 1.94633 0.00035 -0.00137 0.00361 0.00151 1.94785 A14 1.92662 0.00003 -0.00048 0.00484 0.00339 1.93001 A15 1.92834 -0.00021 0.00040 -0.00244 -0.00155 1.92678 A16 1.88496 -0.00009 0.00021 0.00014 0.00032 1.88528 A17 1.88384 -0.00007 0.00113 -0.00682 -0.00433 1.87951 A18 1.89206 -0.00002 0.00017 0.00040 0.00049 1.89256 A19 2.13293 -0.00134 0.00004 -0.00488 -0.00389 2.12904 A20 2.02095 0.00184 0.00103 -0.00272 -0.00116 2.01978 A21 2.12885 -0.00049 -0.00145 0.00850 0.00540 2.13424 A22 2.02296 -0.00016 -0.00042 0.00199 0.00135 2.02431 A23 2.12077 -0.00335 0.00307 -0.03450 -0.02462 2.09615 A24 2.13918 0.00350 -0.00264 0.03260 0.02334 2.16252 A25 2.12203 -0.00035 0.00139 -0.01073 -0.00755 2.11448 A26 2.15003 0.00274 0.00004 0.01051 0.00775 2.15778 A27 2.01074 -0.00239 -0.00168 0.00253 -0.00034 2.01040 A28 2.04633 0.00041 -0.00120 0.00765 0.00509 2.05142 A29 2.19831 0.00087 0.00096 0.00243 0.00300 2.20131 A30 2.04796 -0.00062 -0.00108 0.00722 0.00483 2.05279 A31 2.03525 -0.00016 0.00058 -0.01209 -0.00896 2.02628 A32 2.04624 -0.00028 0.00048 -0.00954 -0.00724 2.03900 A33 2.05870 0.00247 -0.00191 -0.00844 -0.00814 2.05057 A34 2.08084 0.00131 -0.00616 0.02160 0.01165 2.09249 A35 2.04351 -0.00394 -0.00719 0.01631 0.00635 2.04986 A36 1.89544 -0.00176 -0.00283 0.01012 0.00527 1.90071 A37 1.89121 -0.00048 -0.00260 0.00052 -0.00219 1.88902 A38 1.93976 0.00276 0.00824 -0.01915 -0.00710 1.93266 A39 1.91724 0.00088 0.00259 -0.01012 -0.00549 1.91176 A40 1.89814 -0.00033 -0.00256 0.00656 0.00268 1.90082 A41 1.92188 -0.00107 -0.00277 0.01189 0.00673 1.92861 A42 1.80120 0.00133 -0.00111 0.00616 0.00381 1.80501 A43 1.92407 -0.00068 -0.00126 0.00121 -0.00032 1.92375 A44 1.83286 -0.00187 -0.00129 -0.00803 -0.00772 1.82513 A45 1.90538 -0.00002 0.00020 0.00799 0.00659 1.91197 A46 1.87869 0.00080 0.00243 -0.00264 0.00033 1.87902 A47 2.09809 0.00057 0.00072 -0.00366 -0.00222 2.09587 A48 1.84861 0.00001 0.00258 -0.00759 -0.00349 1.84512 A49 1.89196 -0.00011 -0.00051 -0.00084 -0.00118 1.89078 A50 1.88501 0.00031 -0.00075 0.00382 0.00231 1.88732 A51 1.93216 -0.00009 -0.00029 -0.00085 -0.00097 1.93119 A52 1.94652 -0.00009 0.00075 -0.00528 -0.00348 1.94304 A53 1.95499 -0.00002 -0.00161 0.00997 0.00636 1.96135 A54 2.08217 0.00042 -0.00011 0.00132 0.00093 2.08310 A55 2.13079 -0.00032 -0.00033 0.00105 0.00049 2.13128 A56 2.06975 -0.00011 0.00038 -0.00270 -0.00178 2.06797 A57 2.11436 0.00008 -0.00034 0.00233 0.00153 2.11589 A58 2.07844 0.00006 0.00020 -0.00140 -0.00092 2.07752 A59 2.09028 -0.00014 0.00015 -0.00104 -0.00068 2.08960 A60 2.07011 -0.00012 0.00003 -0.00019 -0.00013 2.06998 A61 2.12439 0.00007 0.00003 0.00024 0.00022 2.12461 A62 2.08869 0.00005 -0.00006 -0.00005 -0.00009 2.08860 A63 2.12754 0.00009 0.00025 -0.00207 -0.00140 2.12614 A64 2.07820 -0.00002 -0.00014 0.00115 0.00078 2.07898 A65 2.07744 -0.00007 -0.00012 0.00092 0.00062 2.07806 A66 2.07216 0.00009 -0.00019 0.00225 0.00161 2.07377 A67 2.08826 -0.00003 0.00009 -0.00111 -0.00080 2.08746 A68 2.12274 -0.00006 0.00009 -0.00110 -0.00079 2.12195 A69 2.11227 -0.00004 -0.00014 0.00035 0.00013 2.11239 A70 2.09378 -0.00020 -0.00009 -0.00013 -0.00022 2.09356 A71 2.07675 0.00024 0.00013 0.00035 0.00038 2.07713 A72 2.16073 0.00139 0.00197 -0.00408 -0.00151 2.15922 A73 2.04267 -0.00109 -0.00023 -0.00338 -0.00316 2.03951 A74 2.07971 -0.00030 -0.00172 0.00683 0.00352 2.08323 A75 2.18757 -0.00045 0.00023 -0.00486 -0.00373 2.18384 A76 2.10042 0.00034 0.00009 0.00134 0.00110 2.10152 A77 1.99517 0.00012 -0.00035 0.00376 0.00259 1.99776 A78 1.95045 -0.00047 0.00227 -0.01785 -0.01201 1.93844 A79 1.84087 0.00001 -0.00033 0.00283 0.00192 1.84279 A80 1.89390 0.00025 -0.00059 0.00599 0.00417 1.89806 A81 1.95047 0.00024 -0.00124 0.00443 0.00230 1.95277 A82 1.91370 -0.00008 0.00046 -0.00278 -0.00177 1.91193 A83 1.91247 0.00007 -0.00063 0.00805 0.00580 1.91827 A84 2.01835 0.00013 -0.00064 0.00092 0.00009 2.01844 A85 1.88968 0.00025 -0.00097 0.00903 0.00625 1.89593 A86 1.91045 -0.00020 0.00175 -0.01094 -0.00700 1.90345 A87 1.87281 -0.00021 -0.00008 -0.00060 -0.00057 1.87225 A88 1.89666 0.00005 0.00044 0.00158 0.00169 1.89835 A89 1.87025 -0.00004 -0.00057 0.00027 -0.00034 1.86991 A90 1.96700 0.00046 0.00036 -0.00256 -0.00170 1.96530 A91 1.86185 -0.00096 -0.00018 -0.00055 -0.00062 1.86123 A92 1.90270 0.00000 0.00011 -0.00222 -0.00168 1.90102 A93 1.93114 0.00032 -0.00111 0.00063 -0.00061 1.93053 A94 1.89017 -0.00053 -0.00063 -0.00139 -0.00176 1.88842 A95 1.91041 0.00075 0.00155 0.00640 0.00667 1.91707 A96 1.95713 0.00183 0.00067 0.00068 0.00122 1.95835 A97 1.89815 -0.00077 -0.00006 -0.00552 -0.00448 1.89367 A98 1.96576 -0.00018 0.00100 -0.00341 -0.00173 1.96402 A99 1.87153 0.00025 0.00028 0.00425 0.00368 1.87521 A100 1.89990 -0.00138 -0.00125 0.00212 0.00045 1.90034 A101 1.86686 0.00020 -0.00072 0.00230 0.00111 1.86798 A102 1.96418 -0.00076 -0.00102 0.00884 0.00591 1.97009 A103 2.18504 0.00264 0.00148 -0.00056 0.00088 2.18592 A104 2.13397 -0.00188 -0.00047 -0.00822 -0.00719 2.12678 A105 1.86149 -0.00017 -0.00077 0.00752 0.00525 1.86674 A106 1.84844 -0.00016 -0.00091 -0.00060 -0.00139 1.84705 A107 1.89307 -0.00019 -0.00102 0.00318 0.00152 1.89460 D1 3.11758 -0.00032 0.00860 -0.01316 -0.00194 3.11565 D2 -1.06802 -0.00034 0.00892 -0.01791 -0.00539 -1.07341 D3 1.02905 -0.00029 0.00955 -0.01643 -0.00358 1.02546 D4 -1.03029 0.00026 0.00615 0.00131 0.00720 -1.02309 D5 1.06729 0.00024 0.00648 -0.00345 0.00374 1.07103 D6 -3.11883 0.00028 0.00711 -0.00196 0.00555 -3.11328 D7 1.04245 0.00016 0.01159 -0.02629 -0.00945 1.03300 D8 3.14003 0.00014 0.01192 -0.03104 -0.01291 3.12713 D9 -1.04608 0.00018 0.01255 -0.02956 -0.01110 -1.05718 D10 -3.10830 0.00062 0.00933 -0.03438 -0.01817 -3.12647 D11 -1.01289 0.00076 0.00838 -0.02858 -0.01447 -1.02736 D12 1.07972 0.00062 0.00855 -0.02653 -0.01267 1.06705 D13 1.00970 -0.00044 0.00723 -0.03066 -0.01729 0.99241 D14 3.10511 -0.00031 0.00628 -0.02486 -0.01359 3.09152 D15 -1.08546 -0.00045 0.00645 -0.02281 -0.01179 -1.09725 D16 -1.02732 -0.00021 0.00916 -0.03339 -0.01757 -1.04489 D17 1.06809 -0.00008 0.00821 -0.02759 -0.01387 1.05422 D18 -3.12248 -0.00022 0.00838 -0.02554 -0.01207 -3.13455 D19 2.47557 0.00010 0.01357 -0.18427 -0.13381 2.34175 D20 -0.69811 0.00015 0.00470 -0.15295 -0.11767 -0.81578 D21 -1.64550 -0.00087 0.01318 -0.18268 -0.13292 -1.77842 D22 1.46401 -0.00082 0.00431 -0.15136 -0.11678 1.34723 D23 0.39436 -0.00023 0.00819 -0.16176 -0.12123 0.27313 D24 -2.77932 -0.00018 -0.00069 -0.13044 -0.10509 -2.88440 D25 3.12874 -0.00016 -0.00445 0.03459 0.02323 -3.13122 D26 -0.03732 -0.00032 -0.00434 0.03907 0.02690 -0.01042 D27 0.02121 -0.00025 0.00487 0.00157 0.00615 0.02736 D28 3.13834 -0.00042 0.00499 0.00605 0.00982 -3.13503 D29 -3.13233 -0.00029 -0.00027 -0.01684 -0.01381 3.13704 D30 -0.02275 -0.00026 -0.00907 0.01413 0.00220 -0.02054 D31 0.02032 0.00035 0.00078 -0.01488 -0.01103 0.00929 D32 3.13063 0.00065 -0.00633 0.07851 0.05653 -3.09603 D33 -3.09652 0.00062 0.00058 -0.01837 -0.01411 -3.11063 D34 0.01378 0.00093 -0.00654 0.07502 0.05346 0.06724 D35 -1.90149 -0.00010 0.13524 -0.91186 -0.59430 -2.49579 D36 1.22717 -0.00031 0.14021 -0.96904 -0.63500 0.59217 D37 1.21399 -0.00033 0.13540 -0.90760 -0.59071 0.62328 D38 -1.94054 -0.00054 0.14037 -0.96478 -0.63141 -2.57195 D39 -0.05713 0.00004 -0.00181 0.01144 0.00724 -0.04989 D40 3.11341 -0.00033 0.00473 -0.07510 -0.05508 3.05833 D41 -2.33892 0.00003 0.00914 -0.10495 -0.07493 -2.41385 D42 0.83617 0.00044 0.01095 -0.09351 -0.06395 0.77222 D43 0.77321 0.00035 0.00253 -0.01725 -0.01117 0.76204 D44 -2.33489 0.00076 0.00435 -0.00581 -0.00019 -2.33508 D45 0.05844 -0.00059 -0.00288 0.00643 0.00236 0.06080 D46 3.13564 0.00114 0.01575 -0.04106 -0.01713 3.11851 D47 -0.01853 0.00073 0.00830 -0.01889 -0.00686 -0.02539 D48 -3.09614 -0.00097 -0.01021 0.02766 0.01192 -3.08422 D49 -3.05700 -0.00116 0.01398 0.04687 0.05148 -3.00552 D50 0.56349 0.00027 0.04589 -0.02331 0.02722 0.59071 D51 0.02630 0.00044 0.03085 0.00434 0.03435 0.06065 D52 -2.63640 0.00187 0.06276 -0.06583 0.01009 -2.62631 D53 0.88512 0.00037 0.06833 -0.06137 0.01928 0.90440 D54 2.96705 0.00015 0.06837 -0.06744 0.01445 2.98150 D55 -1.20220 0.00022 0.06833 -0.06426 0.01696 -1.18524 D56 -2.72512 0.00037 0.03740 0.00895 0.04453 -2.68059 D57 -0.64319 0.00015 0.03744 0.00288 0.03969 -0.60350 D58 1.47074 0.00022 0.03740 0.00606 0.04221 1.51295 D59 -1.33275 0.00003 -0.02748 -0.03531 -0.05576 -1.38852 D60 0.70032 0.00041 -0.02838 -0.02228 -0.04626 0.65406 D61 2.98421 -0.00068 -0.02924 -0.03186 -0.05476 2.92945 D62 2.28364 -0.00026 0.00240 -0.09819 -0.07611 2.20753 D63 -1.96647 0.00012 0.00149 -0.08516 -0.06661 -2.03308 D64 0.31742 -0.00097 0.00064 -0.09474 -0.07511 0.24231 D65 -3.11658 0.00048 0.00072 0.00395 0.00388 -3.11270 D66 -1.04247 0.00032 0.00151 -0.00155 0.00028 -1.04218 D67 1.07924 0.00042 -0.00116 0.01224 0.00864 1.08787 D68 1.12032 0.00059 0.00264 -0.00414 -0.00068 1.11964 D69 -3.08875 0.00043 0.00343 -0.00963 -0.00428 -3.09303 D70 -0.96705 0.00053 0.00076 0.00415 0.00408 -0.96298 D71 -1.18412 -0.00073 -0.00030 -0.00333 -0.00297 -1.18709 D72 0.88999 -0.00089 0.00049 -0.00882 -0.00656 0.88343 D73 3.01169 -0.00079 -0.00218 0.00496 0.00179 3.01348 D74 -3.12525 0.00028 0.00004 0.01479 0.01187 -3.11338 D75 0.03206 0.00026 -0.00150 0.02229 0.01633 0.04839 D76 -0.01598 -0.00012 -0.00173 0.00382 0.00134 -0.01464 D77 3.14133 -0.00015 -0.00327 0.01132 0.00579 -3.13606 D78 3.10889 -0.00031 0.00029 -0.01908 -0.01497 3.09392 D79 -0.00287 -0.00034 0.00354 -0.04126 -0.02946 -0.03233 D80 0.00056 0.00009 0.00210 -0.00779 -0.00413 -0.00357 D81 -3.11120 0.00006 0.00535 -0.02997 -0.01862 -3.12982 D82 0.01722 0.00007 0.00021 0.00239 0.00212 0.01934 D83 -3.12569 0.00003 -0.00008 0.00239 0.00183 -3.12386 D84 -3.14019 0.00009 0.00176 -0.00516 -0.00237 3.14062 D85 0.00008 0.00005 0.00147 -0.00516 -0.00266 -0.00258 D86 -0.00309 0.00002 0.00100 -0.00491 -0.00293 -0.00602 D87 3.13621 -0.00003 0.00050 -0.00462 -0.00320 3.13301 D88 3.13979 0.00006 0.00128 -0.00491 -0.00264 3.13715 D89 -0.00409 0.00001 0.00078 -0.00462 -0.00291 -0.00701 D90 -0.01183 -0.00005 -0.00063 0.00107 0.00022 -0.01161 D91 3.12330 -0.00004 -0.00175 0.00866 0.00518 3.12848 D92 3.13205 0.00000 -0.00013 0.00078 0.00049 3.13254 D93 -0.01600 0.00002 -0.00125 0.00838 0.00545 -0.01055 D94 0.01302 -0.00001 -0.00095 0.00541 0.00338 0.01640 D95 3.12506 0.00002 -0.00417 0.02736 0.01772 -3.14040 D96 -3.12198 -0.00002 0.00019 -0.00234 -0.00168 -3.12366 D97 -0.00993 0.00000 -0.00303 0.01961 0.01266 0.00273 D98 3.13372 -0.00019 0.00386 -0.04524 -0.03236 3.10136 D99 -0.01755 -0.00007 0.00070 -0.01294 -0.00968 -0.02723 D100 0.00532 0.00003 -0.00120 0.01315 0.00935 0.01467 D101 3.13724 0.00015 -0.00437 0.04546 0.03202 -3.11392 D102 -1.32440 -0.00016 0.05733 -0.48996 -0.33463 -1.65903 D103 2.83586 -0.00019 0.05775 -0.48697 -0.33182 2.50404 D104 0.78782 -0.00039 0.05894 -0.50069 -0.34162 0.44620 D105 1.82635 -0.00027 0.06032 -0.52055 -0.35611 1.47024 D106 -0.29658 -0.00030 0.06075 -0.51756 -0.35330 -0.64988 D107 -2.34461 -0.00051 0.06193 -0.53128 -0.36310 -2.70771 D108 3.12253 0.00006 -0.00782 0.05115 0.03311 -3.12755 D109 -1.05938 0.00006 -0.00907 0.05775 0.03714 -1.02223 D110 0.97387 0.00005 -0.00934 0.05716 0.03639 1.01026 D111 -1.10226 -0.00008 -0.00756 0.04582 0.02910 -1.07316 D112 0.99902 -0.00008 -0.00881 0.05243 0.03314 1.03216 D113 3.03226 -0.00009 -0.00908 0.05184 0.03238 3.06465 D114 1.02185 0.00010 -0.00886 0.05705 0.03676 1.05862 D115 3.12313 0.00010 -0.01012 0.06365 0.04080 -3.11925 D116 -1.12681 0.00009 -0.01039 0.06306 0.04005 -1.08676 D117 -3.02238 -0.00029 0.01792 -0.07862 -0.04498 -3.06736 D118 1.13789 0.00014 0.01608 -0.06120 -0.03287 1.10502 D119 -0.98694 0.00005 0.01675 -0.06618 -0.03620 -1.02313 D120 -1.20957 0.00031 -0.00981 0.04836 0.02888 -1.18068 D121 2.95094 0.00029 -0.00852 0.04951 0.03109 2.98203 D122 0.88964 -0.00007 -0.01030 0.04343 0.02444 0.91409 D123 2.96321 0.00006 -0.00808 0.03660 0.02120 2.98441 D124 0.84053 0.00003 -0.00679 0.03775 0.02341 0.86394 D125 -1.22076 -0.00032 -0.00858 0.03167 0.01676 -1.20400 D126 0.94635 0.00018 -0.00760 0.03580 0.02104 0.96739 D127 -1.17633 0.00016 -0.00631 0.03695 0.02325 -1.15309 D128 3.04556 -0.00019 -0.00810 0.03087 0.01660 3.06216 D129 -3.11656 -0.00078 -0.00465 -0.08515 -0.07277 3.09386 D130 -1.04983 0.00015 -0.00394 -0.08305 -0.07038 -1.12021 D131 1.01636 -0.00021 -0.00427 -0.08589 -0.07298 0.94338 D132 -1.03364 -0.00148 -0.00541 -0.08713 -0.07511 -1.10875 D133 1.03309 -0.00055 -0.00470 -0.08503 -0.07272 0.96036 D134 3.09928 -0.00091 -0.00503 -0.08787 -0.07532 3.02396 D135 1.06023 -0.00070 -0.00458 -0.07979 -0.06841 0.99182 D136 3.12696 0.00022 -0.00387 -0.07769 -0.06602 3.06094 D137 -1.09004 -0.00014 -0.00419 -0.08053 -0.06862 -1.15865 D138 -3.09577 -0.00069 -0.01015 -0.07278 -0.06838 3.11904 D139 1.04216 -0.00083 -0.00981 -0.06966 -0.06554 0.97663 D140 -1.03954 -0.00084 -0.00931 -0.07236 -0.06720 -1.10674 D141 -2.75344 -0.00041 -0.00553 -0.01080 -0.01419 -2.76763 D142 0.38639 -0.00001 -0.00625 0.02958 0.01743 0.40382 D143 1.44733 -0.00070 -0.00603 -0.00714 -0.01176 1.43557 D144 -1.69602 -0.00030 -0.00674 0.03323 0.01986 -1.67616 D145 -0.56653 -0.00037 -0.00470 -0.01314 -0.01524 -0.58177 D146 2.57330 0.00003 -0.00542 0.02724 0.01639 2.58969 D147 -3.13516 0.00074 0.00470 0.13093 0.10939 -3.02578 D148 0.00813 0.00035 0.00539 0.09190 0.07897 0.08710 Item Value Threshold Converged? Maximum Force 0.004703 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 2.733872 0.001800 NO RMS Displacement 0.624138 0.001200 NO Predicted change in Energy=-1.615327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.331982 -3.286376 -0.392186 2 6 0 -0.680418 -4.339152 0.671877 3 1 0 -0.498273 -3.952408 1.681070 4 1 0 -1.734005 -4.624233 0.603232 5 1 0 -0.065673 -5.235844 0.535269 6 6 0 -0.549407 -3.832264 -1.818388 7 1 0 -0.287004 -3.088253 -2.579755 8 1 0 0.066608 -4.722923 -1.988158 9 1 0 -1.599778 -4.104196 -1.966969 10 6 0 -1.139723 -2.015578 -0.205468 11 6 0 -0.547318 -0.740823 -0.262929 12 6 0 -1.417916 0.358107 -0.058011 13 7 0 -2.724110 0.172661 0.185948 14 6 0 -3.183946 -1.083439 0.170348 15 7 0 -2.453693 -2.185945 -0.001872 16 7 0 -4.542670 -1.281607 0.453002 17 6 0 -5.009122 -2.669656 0.608795 18 1 0 -4.367100 -3.180204 1.333029 19 1 0 -6.031411 -2.645561 0.982044 20 1 0 -4.962005 -3.202791 -0.343806 21 16 0 -5.717021 -0.088982 -0.041919 22 6 0 -5.572136 1.187079 1.217246 23 1 0 -6.317195 1.943903 0.958922 24 1 0 -5.797883 0.740093 2.186280 25 1 0 -4.564104 1.593149 1.173306 26 8 0 -5.355630 0.465388 -1.342901 27 8 0 -7.010878 -0.748243 0.140864 28 6 0 -0.983989 1.779634 -0.137771 29 6 0 -1.459273 2.698715 0.811582 30 6 0 -1.105265 4.044058 0.754186 31 6 0 -0.283430 4.472503 -0.282499 32 6 0 0.194207 3.595108 -1.249953 33 6 0 -0.152426 2.248841 -1.165184 34 1 0 0.219210 1.561742 -1.917281 35 1 0 0.823354 3.970501 -2.050180 36 9 0 0.057903 5.775720 -0.353844 37 1 0 -1.454644 4.758079 1.492696 38 1 0 -2.098907 2.344485 1.613098 39 6 0 0.918497 -0.607530 -0.500257 40 6 0 1.681855 0.320860 0.080895 41 6 0 3.176448 0.454144 -0.097875 42 6 0 3.936350 -0.269973 1.031368 43 6 0 5.464708 -0.184822 0.962993 44 6 0 6.048214 -0.954812 -0.239584 45 6 0 7.551523 -0.810112 -0.336443 46 8 0 8.023956 -1.061072 -1.575232 47 1 0 9.000190 -1.049136 -1.516066 48 8 0 8.292086 -0.530667 0.589803 49 1 0 5.827855 -2.023667 -0.109452 50 1 0 5.600723 -0.648673 -1.190926 51 8 0 5.955334 -0.715985 2.180596 52 1 0 6.928205 -0.675447 2.115833 53 1 0 5.760824 0.876234 0.870169 54 1 0 3.629131 0.159761 1.991663 55 1 0 3.641686 -1.327133 1.041075 56 8 0 3.439167 1.859931 -0.101032 57 1 0 4.381505 1.997127 -0.281317 58 1 0 3.457450 0.017420 -1.070737 59 1 0 1.241114 1.054541 0.753474 60 1 0 1.384221 -1.354140 -1.154026 61 1 0 0.725424 -3.017814 -0.279953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1732252 0.0547288 0.0442501 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3623.5673598563 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.30D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998822 0.047437 -0.001207 0.010155 Ang= 5.56 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75083433 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841742 -0.000901979 0.000295410 2 6 -0.000138535 -0.000347823 -0.000286552 3 1 -0.000064427 -0.000128140 0.000431946 4 1 -0.000115228 -0.000104347 -0.000147008 5 1 -0.000185406 0.000046828 -0.000037110 6 6 -0.000582977 -0.000183005 -0.000010122 7 1 -0.000153208 -0.000168144 -0.000063323 8 1 0.000240795 -0.000071726 0.000217354 9 1 0.000223921 -0.000143410 0.000028763 10 6 0.001419051 0.000874001 0.002175310 11 6 -0.007976746 -0.003025019 -0.004917046 12 6 -0.002827363 0.004920479 0.003475470 13 7 0.000198940 0.000904862 -0.001707493 14 6 0.004927082 -0.005020922 -0.000646797 15 7 -0.003401975 0.001571755 -0.001404721 16 7 0.000543363 0.000545231 -0.002749597 17 6 0.002328987 0.001109420 -0.000580817 18 1 -0.000360374 0.002341293 -0.001610811 19 1 -0.000777531 0.001368896 0.000499133 20 1 0.000030198 -0.000386854 0.002791277 21 16 -0.002057888 -0.003335347 0.003900919 22 6 -0.000940610 0.001034309 -0.000017118 23 1 0.000223549 -0.000280721 -0.000198887 24 1 -0.000169955 -0.000275728 -0.000286143 25 1 -0.000453344 -0.000788860 -0.000656085 26 8 -0.001156424 -0.000375250 -0.001730728 27 8 0.001274131 -0.000242301 0.001414737 28 6 0.005258138 0.001746150 -0.001726072 29 6 -0.001275309 -0.000790765 0.001263103 30 6 -0.000179674 0.000547882 -0.001850221 31 6 0.000885467 -0.000303941 0.000256518 32 6 0.000047558 0.000204260 0.000884495 33 6 -0.000086631 0.006336763 -0.001429259 34 1 0.001197939 0.000840786 -0.000557841 35 1 0.000020888 -0.000348527 0.000247824 36 9 -0.000100286 -0.000307470 0.000905383 37 1 0.000023472 0.000080203 0.000061144 38 1 0.000322684 0.000229530 0.000143080 39 6 0.005121385 0.000965782 0.005848631 40 6 -0.003923547 -0.008911396 -0.004749276 41 6 0.001366724 0.001744761 0.002008126 42 6 0.000439971 -0.000010069 0.000178015 43 6 -0.000494980 0.000965008 0.000276474 44 6 0.000343625 0.000397374 -0.001692080 45 6 -0.001562232 -0.002941668 0.000227200 46 8 -0.000229939 -0.000043234 0.002054334 47 1 0.001902233 0.001390441 -0.000997823 48 8 0.001151856 0.000546006 0.001127023 49 1 -0.000489451 0.000248533 -0.000246746 50 1 -0.000414691 0.000049152 0.000023527 51 8 -0.001341005 -0.000722431 -0.000322899 52 1 0.000930182 0.000436619 -0.000591930 53 1 -0.000073201 -0.000489642 0.000069809 54 1 -0.000140187 -0.000103168 0.000063384 55 1 0.000123296 -0.000171078 -0.000119326 56 8 -0.000118713 0.000863724 -0.000875176 57 1 0.000102384 -0.000155573 0.000187743 58 1 -0.000044827 -0.000239429 0.000665063 59 1 -0.002596389 -0.003131583 0.000237776 60 1 0.004373447 0.002980361 -0.004161966 61 1 0.000253528 -0.000840861 0.004412002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008911396 RMS 0.001945487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018548333 RMS 0.002839468 Search for a local minimum. Step number 18 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 DE= 2.50D-03 DEPred=-1.62D-03 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.58D+00 DXMaxT set to 1.34D+00 ITU= -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59774. Iteration 1 RMS(Cart)= 0.19785630 RMS(Int)= 0.02880758 Iteration 2 RMS(Cart)= 0.18526566 RMS(Int)= 0.01094020 Iteration 3 RMS(Cart)= 0.02126374 RMS(Int)= 0.00007451 Iteration 4 RMS(Cart)= 0.00026773 RMS(Int)= 0.00001830 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90427 0.00011 -0.00108 0.00000 -0.00108 2.90319 R2 2.91491 -0.00010 0.00260 0.00000 0.00260 2.91752 R3 2.86730 0.00473 0.00052 0.00000 0.00052 2.86782 R4 2.07253 -0.00273 -0.00293 0.00000 -0.00293 2.06960 R5 2.07114 -0.00015 0.00008 0.00000 0.00008 2.07122 R6 2.06666 -0.00021 -0.00007 0.00000 -0.00007 2.06660 R7 2.07063 0.00009 -0.00017 0.00000 -0.00017 2.07046 R8 2.07189 0.00000 0.00136 0.00000 0.00136 2.07325 R9 2.07144 -0.00005 -0.00042 0.00000 -0.00042 2.07102 R10 2.06949 0.00004 0.00023 0.00000 0.00023 2.06972 R11 2.65857 0.00930 0.00142 0.00000 0.00142 2.65999 R12 2.53321 -0.00068 0.00077 0.00000 0.00079 2.53400 R13 2.67754 0.01205 -0.00265 0.00000 -0.00266 2.67487 R14 2.81734 -0.00002 -0.00023 0.00000 -0.00023 2.81712 R15 2.53537 -0.00172 0.00088 0.00000 0.00086 2.53623 R16 2.81271 0.00417 0.00258 0.00000 0.00258 2.81529 R17 2.52791 -0.00309 0.00168 0.00000 0.00169 2.52960 R18 2.52011 -0.00191 -0.00034 0.00000 -0.00032 2.51979 R19 2.64919 -0.00036 0.00524 0.00000 0.00524 2.65443 R20 2.78280 -0.00005 0.00060 0.00000 0.00060 2.78340 R21 3.29832 -0.00575 -0.00269 0.00000 -0.00269 3.29562 R22 2.06782 -0.00243 -0.00129 0.00000 -0.00129 2.06652 R23 2.05709 -0.00002 -0.00077 0.00000 -0.00077 2.05632 R24 2.06482 0.00104 0.00122 0.00000 0.00122 2.06604 R25 3.39879 -0.00001 -0.00027 0.00000 -0.00027 3.39852 R26 2.75828 0.00122 -0.00237 0.00000 -0.00237 2.75591 R27 2.76579 0.00175 -0.00264 0.00000 -0.00264 2.76315 R28 2.06545 -0.00007 -0.00042 0.00000 -0.00042 2.06504 R29 2.06126 -0.00004 0.00043 0.00000 0.00043 2.06170 R30 2.05533 0.00103 0.00059 0.00000 0.00059 2.05593 R31 2.65362 -0.00050 -0.00055 0.00000 -0.00055 2.65307 R32 2.65049 0.00172 -0.00028 0.00000 -0.00028 2.65021 R33 2.63111 0.00080 0.00067 0.00000 0.00067 2.63178 R34 2.05019 0.00026 0.00029 0.00000 0.00029 2.05049 R35 2.62780 -0.00142 0.00021 0.00000 0.00022 2.62802 R36 2.05041 -0.00001 -0.00001 0.00000 -0.00001 2.05040 R37 2.62796 -0.00010 -0.00040 0.00000 -0.00040 2.62756 R38 2.54936 -0.00096 -0.00096 0.00000 -0.00096 2.54840 R39 2.63193 -0.00122 0.00131 0.00000 0.00131 2.63324 R40 2.05025 -0.00027 0.00001 0.00000 0.00001 2.05026 R41 2.04917 -0.00126 0.00045 0.00000 0.00045 2.04962 R42 2.52288 0.00541 0.00044 0.00000 0.00044 2.52332 R43 2.07159 -0.00588 -0.00349 0.00000 -0.00349 2.06810 R44 2.85563 -0.00295 0.00164 0.00000 0.00164 2.85728 R45 2.05703 -0.00259 0.00020 0.00000 0.00020 2.05723 R46 2.91348 0.00044 -0.00051 0.00000 -0.00051 2.91297 R47 2.70255 0.00083 0.00075 0.00000 0.00075 2.70331 R48 2.08397 0.00013 0.00053 0.00000 0.00053 2.08451 R49 2.89554 0.00031 0.00006 0.00000 0.00006 2.89560 R50 2.07114 -0.00011 -0.00035 0.00000 -0.00035 2.07079 R51 2.07398 -0.00010 -0.00031 0.00000 -0.00031 2.07367 R52 2.91505 -0.00058 -0.00126 0.00000 -0.00126 2.91379 R53 2.67608 0.00007 0.00097 0.00000 0.00097 2.67706 R54 2.08910 -0.00020 -0.00031 0.00000 -0.00031 2.08879 R55 2.85984 -0.00169 -0.00160 0.00000 -0.00160 2.85824 R56 2.07693 -0.00026 -0.00017 0.00000 -0.00017 2.07676 R57 2.06925 0.00015 0.00043 0.00000 0.00043 2.06968 R58 2.54992 -0.00098 -0.00058 0.00000 -0.00058 2.54933 R59 2.30241 -0.00081 0.00055 0.00000 0.00055 2.30296 R60 1.84834 -0.00149 -0.00090 0.00000 -0.00090 1.84743 R61 1.84412 -0.00054 -0.00011 0.00000 -0.00011 1.84401 R62 1.83150 -0.00013 -0.00044 0.00000 -0.00044 1.83106 A1 1.94526 -0.00013 0.00168 0.00000 0.00168 1.94694 A2 1.94747 -0.00011 0.00346 0.00000 0.00346 1.95093 A3 1.89176 -0.00112 0.00164 0.00000 0.00165 1.89341 A4 1.91255 -0.00008 -0.00708 0.00000 -0.00708 1.90548 A5 1.89355 -0.00008 -0.00532 0.00000 -0.00532 1.88823 A6 1.87086 0.00157 0.00558 0.00000 0.00560 1.87645 A7 1.93705 0.00070 0.00379 0.00000 0.00379 1.94084 A8 1.93213 -0.00007 0.00270 0.00000 0.00271 1.93484 A9 1.92524 -0.00038 -0.00401 0.00000 -0.00401 1.92123 A10 1.88587 -0.00021 -0.00179 0.00000 -0.00178 1.88409 A11 1.88634 -0.00014 -0.00063 0.00000 -0.00064 1.88570 A12 1.89584 0.00010 -0.00017 0.00000 -0.00017 1.89567 A13 1.94785 0.00010 -0.00091 0.00000 -0.00090 1.94694 A14 1.93001 -0.00013 -0.00203 0.00000 -0.00203 1.92798 A15 1.92678 -0.00036 0.00093 0.00000 0.00093 1.92771 A16 1.88528 0.00009 -0.00019 0.00000 -0.00019 1.88509 A17 1.87951 0.00023 0.00259 0.00000 0.00259 1.88210 A18 1.89256 0.00008 -0.00029 0.00000 -0.00029 1.89226 A19 2.12904 0.00650 0.00232 0.00000 0.00234 2.13138 A20 2.01978 -0.00791 0.00069 0.00000 0.00071 2.02049 A21 2.13424 0.00143 -0.00322 0.00000 -0.00322 2.13102 A22 2.02431 -0.00622 -0.00081 0.00000 -0.00085 2.02346 A23 2.09615 -0.00844 0.01472 0.00000 0.01474 2.11089 A24 2.16252 0.01465 -0.01395 0.00000 -0.01393 2.14859 A25 2.11448 -0.00094 0.00451 0.00000 0.00460 2.11908 A26 2.15778 0.01855 -0.00463 0.00000 -0.00446 2.15332 A27 2.01040 -0.01761 0.00020 0.00000 0.00037 2.01078 A28 2.05142 0.00440 -0.00304 0.00000 -0.00310 2.04832 A29 2.20131 -0.00061 -0.00179 0.00000 -0.00179 2.19952 A30 2.05279 -0.00445 -0.00289 0.00000 -0.00287 2.04992 A31 2.02628 0.00527 0.00536 0.00000 0.00537 2.03166 A32 2.03900 0.00196 0.00433 0.00000 0.00434 2.04334 A33 2.05057 0.00713 0.00486 0.00000 0.00490 2.05547 A34 2.09249 -0.00422 -0.00696 0.00000 -0.00695 2.08554 A35 2.04986 -0.00298 -0.00379 0.00000 -0.00378 2.04608 A36 1.90071 -0.00263 -0.00315 0.00000 -0.00315 1.89756 A37 1.88902 -0.00003 0.00131 0.00000 0.00131 1.89033 A38 1.93266 0.00404 0.00424 0.00000 0.00424 1.93690 A39 1.91176 0.00127 0.00328 0.00000 0.00328 1.91504 A40 1.90082 -0.00065 -0.00160 0.00000 -0.00160 1.89922 A41 1.92861 -0.00201 -0.00402 0.00000 -0.00402 1.92459 A42 1.80501 -0.00211 -0.00228 0.00000 -0.00227 1.80273 A43 1.92375 0.00010 0.00019 0.00000 0.00020 1.92395 A44 1.82513 0.00065 0.00462 0.00000 0.00462 1.82975 A45 1.91197 -0.00098 -0.00394 0.00000 -0.00394 1.90803 A46 1.87902 0.00113 -0.00019 0.00000 -0.00020 1.87882 A47 2.09587 0.00083 0.00133 0.00000 0.00133 2.09720 A48 1.84512 0.00070 0.00209 0.00000 0.00209 1.84721 A49 1.89078 0.00012 0.00071 0.00000 0.00071 1.89149 A50 1.88732 -0.00010 -0.00138 0.00000 -0.00138 1.88594 A51 1.93119 -0.00019 0.00058 0.00000 0.00058 1.93177 A52 1.94304 -0.00009 0.00208 0.00000 0.00208 1.94512 A53 1.96135 -0.00036 -0.00380 0.00000 -0.00380 1.95755 A54 2.08310 -0.00331 -0.00055 0.00000 -0.00055 2.08255 A55 2.13128 0.00418 -0.00029 0.00000 -0.00029 2.13099 A56 2.06797 -0.00095 0.00106 0.00000 0.00106 2.06903 A57 2.11589 0.00064 -0.00091 0.00000 -0.00092 2.11497 A58 2.07752 -0.00022 0.00055 0.00000 0.00055 2.07807 A59 2.08960 -0.00042 0.00041 0.00000 0.00041 2.09001 A60 2.06998 -0.00038 0.00008 0.00000 0.00008 2.07006 A61 2.12461 0.00015 -0.00013 0.00000 -0.00013 2.12448 A62 2.08860 0.00023 0.00006 0.00000 0.00006 2.08865 A63 2.12614 0.00032 0.00084 0.00000 0.00084 2.12698 A64 2.07898 -0.00020 -0.00047 0.00000 -0.00047 2.07852 A65 2.07806 -0.00012 -0.00037 0.00000 -0.00037 2.07769 A66 2.07377 0.00032 -0.00096 0.00000 -0.00097 2.07281 A67 2.08746 0.00006 0.00048 0.00000 0.00048 2.08794 A68 2.12195 -0.00038 0.00047 0.00000 0.00048 2.12242 A69 2.11239 0.00005 -0.00008 0.00000 -0.00007 2.11232 A70 2.09356 0.00031 0.00013 0.00000 0.00014 2.09370 A71 2.07713 -0.00035 -0.00022 0.00000 -0.00022 2.07691 A72 2.15922 0.01697 0.00090 0.00000 0.00096 2.16018 A73 2.03951 -0.00774 0.00189 0.00000 0.00195 2.04146 A74 2.08323 -0.00930 -0.00210 0.00000 -0.00205 2.08118 A75 2.18384 -0.00310 0.00223 0.00000 0.00224 2.18608 A76 2.10152 0.00381 -0.00066 0.00000 -0.00064 2.10088 A77 1.99776 -0.00072 -0.00155 0.00000 -0.00153 1.99623 A78 1.93844 -0.00094 0.00718 0.00000 0.00718 1.94562 A79 1.84279 0.00039 -0.00114 0.00000 -0.00114 1.84165 A80 1.89806 0.00008 -0.00249 0.00000 -0.00248 1.89558 A81 1.95277 0.00026 -0.00137 0.00000 -0.00137 1.95140 A82 1.91193 0.00032 0.00106 0.00000 0.00106 1.91299 A83 1.91827 -0.00012 -0.00347 0.00000 -0.00346 1.91480 A84 2.01844 0.00113 -0.00005 0.00000 -0.00005 2.01839 A85 1.89593 -0.00036 -0.00374 0.00000 -0.00374 1.89219 A86 1.90345 -0.00010 0.00418 0.00000 0.00418 1.90763 A87 1.87225 -0.00038 0.00034 0.00000 0.00034 1.87259 A88 1.89835 -0.00044 -0.00101 0.00000 -0.00101 1.89734 A89 1.86991 0.00010 0.00020 0.00000 0.00020 1.87011 A90 1.96530 0.00046 0.00101 0.00000 0.00101 1.96632 A91 1.86123 0.00020 0.00037 0.00000 0.00037 1.86160 A92 1.90102 0.00005 0.00100 0.00000 0.00100 1.90203 A93 1.93053 -0.00046 0.00037 0.00000 0.00037 1.93089 A94 1.88842 0.00013 0.00105 0.00000 0.00105 1.88947 A95 1.91707 -0.00040 -0.00398 0.00000 -0.00398 1.91309 A96 1.95835 -0.00100 -0.00073 0.00000 -0.00073 1.95762 A97 1.89367 0.00076 0.00268 0.00000 0.00268 1.89635 A98 1.96402 0.00041 0.00104 0.00000 0.00104 1.96506 A99 1.87521 -0.00048 -0.00220 0.00000 -0.00220 1.87301 A100 1.90034 0.00061 -0.00027 0.00000 -0.00027 1.90008 A101 1.86798 -0.00031 -0.00067 0.00000 -0.00066 1.86731 A102 1.97009 -0.00142 -0.00353 0.00000 -0.00350 1.96659 A103 2.18592 -0.00095 -0.00053 0.00000 -0.00049 2.18543 A104 2.12678 0.00239 0.00430 0.00000 0.00433 2.13111 A105 1.86674 -0.00154 -0.00314 0.00000 -0.00314 1.86360 A106 1.84705 -0.00022 0.00083 0.00000 0.00083 1.84788 A107 1.89460 -0.00030 -0.00091 0.00000 -0.00091 1.89369 D1 3.11565 -0.00026 0.00116 0.00000 0.00116 3.11681 D2 -1.07341 -0.00012 0.00322 0.00000 0.00322 -1.07019 D3 1.02546 -0.00029 0.00214 0.00000 0.00214 1.02760 D4 -1.02309 -0.00054 -0.00430 0.00000 -0.00430 -1.02739 D5 1.07103 -0.00039 -0.00224 0.00000 -0.00224 1.06880 D6 -3.11328 -0.00056 -0.00332 0.00000 -0.00332 -3.11659 D7 1.03300 0.00063 0.00565 0.00000 0.00565 1.03865 D8 3.12713 0.00078 0.00772 0.00000 0.00771 3.13484 D9 -1.05718 0.00061 0.00663 0.00000 0.00663 -1.05055 D10 -3.12647 0.00052 0.01086 0.00000 0.01086 -3.11561 D11 -1.02736 0.00061 0.00865 0.00000 0.00865 -1.01871 D12 1.06705 0.00040 0.00757 0.00000 0.00757 1.07463 D13 0.99241 0.00080 0.01033 0.00000 0.01033 1.00274 D14 3.09152 0.00089 0.00812 0.00000 0.00812 3.09964 D15 -1.09725 0.00069 0.00705 0.00000 0.00704 -1.09021 D16 -1.04489 -0.00099 0.01050 0.00000 0.01051 -1.03438 D17 1.05422 -0.00090 0.00829 0.00000 0.00830 1.06252 D18 -3.13455 -0.00111 0.00722 0.00000 0.00722 -3.12733 D19 2.34175 -0.00020 0.07999 0.00000 0.07997 2.42172 D20 -0.81578 0.00085 0.07033 0.00000 0.07033 -0.74545 D21 -1.77842 -0.00049 0.07945 0.00000 0.07944 -1.69898 D22 1.34723 0.00055 0.06980 0.00000 0.06980 1.41703 D23 0.27313 0.00026 0.07247 0.00000 0.07247 0.34560 D24 -2.88440 0.00130 0.06281 0.00000 0.06283 -2.82157 D25 -3.13122 -0.00039 -0.01388 0.00000 -0.01389 3.13808 D26 -0.01042 -0.00074 -0.01608 0.00000 -0.01607 -0.02649 D27 0.02736 -0.00143 -0.00368 0.00000 -0.00368 0.02368 D28 -3.13503 -0.00177 -0.00587 0.00000 -0.00587 -3.14089 D29 3.13704 -0.00211 0.00825 0.00000 0.00827 -3.13787 D30 -0.02054 -0.00102 -0.00132 0.00000 -0.00131 -0.02185 D31 0.00929 0.00277 0.00659 0.00000 0.00657 0.01586 D32 -3.09603 0.00331 -0.03379 0.00000 -0.03380 -3.12983 D33 -3.11063 0.00345 0.00843 0.00000 0.00843 -3.10220 D34 0.06724 0.00398 -0.03195 0.00000 -0.03195 0.03529 D35 -2.49579 0.00655 0.35524 0.00000 0.35525 -2.14054 D36 0.59217 0.00474 0.37956 0.00000 0.37956 0.97172 D37 0.62328 0.00589 0.35309 0.00000 0.35310 0.97638 D38 -2.57195 0.00407 0.37742 0.00000 0.37741 -2.19454 D39 -0.04989 -0.00181 -0.00433 0.00000 -0.00430 -0.05419 D40 3.05833 -0.00162 0.03292 0.00000 0.03286 3.09119 D41 -2.41385 0.00282 0.04479 0.00000 0.04482 -2.36903 D42 0.77222 0.00500 0.03823 0.00000 0.03826 0.81047 D43 0.76204 0.00307 0.00668 0.00000 0.00665 0.76869 D44 -2.33508 0.00525 0.00011 0.00000 0.00008 -2.33499 D45 0.06080 -0.00079 -0.00141 0.00000 -0.00143 0.05937 D46 3.11851 0.00252 0.01024 0.00000 0.01024 3.12876 D47 -0.02539 0.00230 0.00410 0.00000 0.00411 -0.02128 D48 -3.08422 -0.00055 -0.00712 0.00000 -0.00712 -3.09134 D49 -3.00552 -0.00146 -0.03077 0.00000 -0.03077 -3.03628 D50 0.59071 -0.00059 -0.01627 0.00000 -0.01628 0.57443 D51 0.06065 0.00128 -0.02053 0.00000 -0.02053 0.04012 D52 -2.62631 0.00216 -0.00603 0.00000 -0.00604 -2.63235 D53 0.90440 0.00087 -0.01153 0.00000 -0.01154 0.89286 D54 2.98150 0.00089 -0.00863 0.00000 -0.00865 2.97285 D55 -1.18524 0.00087 -0.01014 0.00000 -0.01015 -1.19540 D56 -2.68059 -0.00040 -0.02662 0.00000 -0.02661 -2.70720 D57 -0.60350 -0.00038 -0.02373 0.00000 -0.02371 -0.62721 D58 1.51295 -0.00040 -0.02523 0.00000 -0.02522 1.48773 D59 -1.38852 0.00244 0.03333 0.00000 0.03331 -1.35520 D60 0.65406 0.00022 0.02765 0.00000 0.02763 0.68169 D61 2.92945 0.00178 0.03273 0.00000 0.03271 2.96216 D62 2.20753 0.00075 0.04550 0.00000 0.04552 2.25304 D63 -2.03308 -0.00147 0.03981 0.00000 0.03983 -1.99324 D64 0.24231 0.00009 0.04489 0.00000 0.04491 0.28722 D65 -3.11270 -0.00055 -0.00232 0.00000 -0.00232 -3.11502 D66 -1.04218 -0.00035 -0.00017 0.00000 -0.00017 -1.04235 D67 1.08787 -0.00077 -0.00516 0.00000 -0.00516 1.08271 D68 1.11964 0.00089 0.00041 0.00000 0.00041 1.12005 D69 -3.09303 0.00109 0.00256 0.00000 0.00256 -3.09047 D70 -0.96298 0.00067 -0.00244 0.00000 -0.00243 -0.96541 D71 -1.18709 -0.00031 0.00177 0.00000 0.00177 -1.18531 D72 0.88343 -0.00011 0.00392 0.00000 0.00392 0.88735 D73 3.01348 -0.00053 -0.00107 0.00000 -0.00107 3.01241 D74 -3.11338 0.00090 -0.00710 0.00000 -0.00710 -3.12048 D75 0.04839 0.00095 -0.00976 0.00000 -0.00976 0.03863 D76 -0.01464 -0.00107 -0.00080 0.00000 -0.00080 -0.01544 D77 -3.13606 -0.00102 -0.00346 0.00000 -0.00346 -3.13953 D78 3.09392 -0.00113 0.00895 0.00000 0.00895 3.10287 D79 -0.03233 -0.00092 0.01761 0.00000 0.01761 -0.01472 D80 -0.00357 0.00110 0.00247 0.00000 0.00247 -0.00110 D81 -3.12982 0.00131 0.01113 0.00000 0.01113 -3.11869 D82 0.01934 0.00038 -0.00127 0.00000 -0.00127 0.01808 D83 -3.12386 0.00024 -0.00109 0.00000 -0.00109 -3.12495 D84 3.14062 0.00032 0.00142 0.00000 0.00142 -3.14115 D85 -0.00258 0.00018 0.00159 0.00000 0.00159 -0.00099 D86 -0.00602 0.00033 0.00175 0.00000 0.00175 -0.00427 D87 3.13301 -0.00001 0.00191 0.00000 0.00191 3.13492 D88 3.13715 0.00047 0.00158 0.00000 0.00158 3.13873 D89 -0.00701 0.00013 0.00174 0.00000 0.00174 -0.00527 D90 -0.01161 -0.00030 -0.00013 0.00000 -0.00013 -0.01174 D91 3.12848 -0.00039 -0.00310 0.00000 -0.00310 3.12538 D92 3.13254 0.00004 -0.00029 0.00000 -0.00029 3.13225 D93 -0.01055 -0.00005 -0.00326 0.00000 -0.00326 -0.01381 D94 0.01640 -0.00043 -0.00202 0.00000 -0.00202 0.01438 D95 -3.14040 -0.00063 -0.01059 0.00000 -0.01059 3.13219 D96 -3.12366 -0.00034 0.00100 0.00000 0.00100 -3.12266 D97 0.00273 -0.00054 -0.00757 0.00000 -0.00757 -0.00484 D98 3.10136 -0.00093 0.01934 0.00000 0.01935 3.12071 D99 -0.02723 -0.00024 0.00579 0.00000 0.00580 -0.02143 D100 0.01467 0.00085 -0.00559 0.00000 -0.00560 0.00907 D101 -3.11392 0.00154 -0.01914 0.00000 -0.01915 -3.13307 D102 -1.65903 -0.00028 0.20002 0.00000 0.20002 -1.45901 D103 2.50404 -0.00032 0.19834 0.00000 0.19834 2.70238 D104 0.44620 -0.00042 0.20420 0.00000 0.20420 0.65041 D105 1.47024 -0.00090 0.21286 0.00000 0.21286 1.68310 D106 -0.64988 -0.00093 0.21118 0.00000 0.21118 -0.43869 D107 -2.70771 -0.00104 0.21704 0.00000 0.21704 -2.49067 D108 -3.12755 -0.00009 -0.01979 0.00000 -0.01979 3.13585 D109 -1.02223 -0.00010 -0.02220 0.00000 -0.02221 -1.04444 D110 1.01026 -0.00024 -0.02175 0.00000 -0.02175 0.98850 D111 -1.07316 -0.00004 -0.01739 0.00000 -0.01739 -1.09055 D112 1.03216 -0.00005 -0.01981 0.00000 -0.01981 1.01235 D113 3.06465 -0.00019 -0.01936 0.00000 -0.01936 3.04529 D114 1.05862 0.00020 -0.02198 0.00000 -0.02197 1.03664 D115 -3.11925 0.00019 -0.02439 0.00000 -0.02439 3.13954 D116 -1.08676 0.00005 -0.02394 0.00000 -0.02393 -1.11070 D117 -3.06736 -0.00042 0.02689 0.00000 0.02689 -3.04047 D118 1.10502 0.00032 0.01965 0.00000 0.01965 1.12466 D119 -1.02313 -0.00018 0.02164 0.00000 0.02164 -1.00149 D120 -1.18068 -0.00043 -0.01726 0.00000 -0.01726 -1.19795 D121 2.98203 -0.00027 -0.01858 0.00000 -0.01858 2.96344 D122 0.91409 0.00006 -0.01461 0.00000 -0.01461 0.89948 D123 2.98441 -0.00041 -0.01267 0.00000 -0.01267 2.97174 D124 0.86394 -0.00025 -0.01399 0.00000 -0.01399 0.84994 D125 -1.20400 0.00008 -0.01002 0.00000 -0.01002 -1.21402 D126 0.96739 -0.00010 -0.01257 0.00000 -0.01257 0.95481 D127 -1.15309 0.00006 -0.01390 0.00000 -0.01389 -1.16698 D128 3.06216 0.00039 -0.00992 0.00000 -0.00992 3.05224 D129 3.09386 0.00084 0.04350 0.00000 0.04350 3.13735 D130 -1.12021 0.00013 0.04207 0.00000 0.04207 -1.07814 D131 0.94338 0.00049 0.04362 0.00000 0.04362 0.98700 D132 -1.10875 0.00109 0.04490 0.00000 0.04490 -1.06386 D133 0.96036 0.00038 0.04347 0.00000 0.04347 1.00383 D134 3.02396 0.00073 0.04502 0.00000 0.04502 3.06898 D135 0.99182 0.00040 0.04089 0.00000 0.04089 1.03271 D136 3.06094 -0.00031 0.03946 0.00000 0.03946 3.10040 D137 -1.15865 0.00005 0.04102 0.00000 0.04102 -1.11764 D138 3.11904 0.00077 0.04087 0.00000 0.04087 -3.12327 D139 0.97663 0.00035 0.03917 0.00000 0.03917 1.01580 D140 -1.10674 0.00074 0.04017 0.00000 0.04017 -1.06657 D141 -2.76763 0.00045 0.00848 0.00000 0.00849 -2.75915 D142 0.40382 -0.00032 -0.01042 0.00000 -0.01042 0.39340 D143 1.43557 0.00041 0.00703 0.00000 0.00703 1.44260 D144 -1.67616 -0.00035 -0.01187 0.00000 -0.01188 -1.68804 D145 -0.58177 0.00071 0.00911 0.00000 0.00911 -0.57266 D146 2.58969 -0.00005 -0.00980 0.00000 -0.00980 2.57989 D147 -3.02578 -0.00202 -0.06538 0.00000 -0.06537 -3.09115 D148 0.08710 -0.00135 -0.04720 0.00000 -0.04722 0.03988 Item Value Threshold Converged? Maximum Force 0.018548 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 1.579638 0.001800 NO RMS Displacement 0.378594 0.001200 NO Predicted change in Energy=-2.360089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.173569 -3.180717 -0.269389 2 6 0 -0.579825 -4.281807 0.721964 3 1 0 -0.513564 -3.927424 1.757014 4 1 0 -1.608285 -4.607332 0.542361 5 1 0 0.084282 -5.146802 0.616266 6 6 0 -0.230137 -3.682222 -1.728453 7 1 0 0.085159 -2.904011 -2.434601 8 1 0 0.428601 -4.547862 -1.861914 9 1 0 -1.250741 -3.980235 -1.991362 10 6 0 -1.048326 -1.948285 -0.131628 11 6 0 -0.519392 -0.645038 -0.187658 12 6 0 -1.453966 0.408902 -0.048489 13 7 0 -2.759691 0.165191 0.143748 14 6 0 -3.154559 -1.113823 0.135249 15 7 0 -2.361005 -2.178766 0.016227 16 7 0 -4.518168 -1.371999 0.352028 17 6 0 -4.938630 -2.777847 0.479579 18 1 0 -4.304026 -3.267929 1.223195 19 1 0 -5.974685 -2.795966 0.811762 20 1 0 -4.836997 -3.304720 -0.472987 21 16 0 -5.708849 -0.231326 -0.215926 22 6 0 -5.637380 1.084612 1.007803 23 1 0 -6.392252 1.814528 0.705251 24 1 0 -5.880429 0.660705 1.983259 25 1 0 -4.637665 1.513152 0.984165 26 8 0 -5.319176 0.298483 -1.517575 27 8 0 -6.990434 -0.916759 -0.055488 28 6 0 -1.077789 1.849599 -0.096956 29 6 0 -1.621020 2.734191 0.848268 30 6 0 -1.315496 4.092717 0.823387 31 6 0 -0.472516 4.567407 -0.175646 32 6 0 0.071726 3.724883 -1.138606 33 6 0 -0.229062 2.365255 -1.087199 34 1 0 0.186289 1.705957 -1.841648 35 1 0 0.713172 4.136522 -1.910761 36 9 0 -0.176392 5.882502 -0.213597 37 1 0 -1.718186 4.781617 1.558600 38 1 0 -2.277202 2.343937 1.619310 39 6 0 0.944667 -0.418416 -0.353551 40 6 0 1.689051 0.283241 0.504674 41 6 0 3.178656 0.512332 0.383197 42 6 0 3.980521 -0.671529 0.959072 43 6 0 5.505142 -0.542075 0.877417 44 6 0 6.030996 -0.616440 -0.570146 45 6 0 7.535953 -0.481615 -0.638152 46 8 0 7.967606 -0.076469 -1.850368 47 1 0 8.944402 -0.063720 -1.812317 48 8 0 8.304663 -0.716328 0.277905 49 1 0 5.771389 -1.599009 -0.988369 50 1 0 5.577994 0.138472 -1.221618 51 8 0 6.044484 -1.593274 1.659055 52 1 0 7.013713 -1.489965 1.612998 53 1 0 5.806720 0.431204 1.305852 54 1 0 3.719428 -0.784323 2.017335 55 1 0 3.678023 -1.595856 0.450876 56 8 0 3.438465 1.726130 1.094257 57 1 0 4.369107 1.963919 0.966855 58 1 0 3.428601 0.644958 -0.682969 59 1 0 1.232764 0.747476 1.377268 60 1 0 1.423854 -0.884024 -1.220320 61 1 0 0.856572 -2.879763 -0.051062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1711865 0.0547758 0.0440892 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3617.2278150646 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.019831 -0.000458 0.000596 Ang= 2.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 -0.030652 0.000628 -0.009543 Ang= -3.68 deg. 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(RB3LYP) = -1968.75400692 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138763 0.000424964 0.000462764 2 6 -0.000710952 -0.000504912 0.000239533 3 1 -0.000239457 0.000095506 0.000103181 4 1 -0.000205909 -0.000086550 -0.000220859 5 1 -0.000097092 -0.000141618 0.000057729 6 6 -0.000343303 -0.000508207 -0.000167382 7 1 0.000102029 -0.000245749 0.000439494 8 1 0.000074503 -0.000033284 0.000218827 9 1 0.000148403 -0.000056992 -0.000016864 10 6 0.001130676 0.001497790 0.001778058 11 6 -0.003634078 -0.000202263 -0.004038993 12 6 -0.000792431 0.001418011 0.001685661 13 7 -0.000385841 0.000419513 0.000475956 14 6 0.004965920 -0.002278953 -0.001934736 15 7 -0.002753833 0.001040663 -0.000627486 16 7 -0.001129755 -0.000226718 -0.002934240 17 6 0.001285112 0.000874833 -0.000899796 18 1 -0.000245713 0.002059422 -0.001236787 19 1 -0.000329761 0.001163293 0.000405041 20 1 -0.000025850 -0.000430128 0.002200654 21 16 0.000121188 -0.004314110 0.000941596 22 6 -0.000595544 0.000125513 -0.000072391 23 1 0.000214685 -0.000067968 -0.000064797 24 1 -0.000093258 -0.000017979 -0.000107664 25 1 -0.000150796 -0.000298728 -0.000423885 26 8 -0.002790019 0.001171483 -0.001739756 27 8 0.001408130 -0.000236710 0.003229077 28 6 0.002332061 0.000245564 -0.000782769 29 6 -0.000829095 -0.000193263 0.000278703 30 6 -0.000312542 0.000374786 -0.000749353 31 6 0.000534186 -0.000325961 0.000443513 32 6 0.000265024 0.000024991 0.000754360 33 6 -0.000244825 0.002212891 -0.000932667 34 1 0.000354996 0.000043616 0.000035203 35 1 0.000028763 -0.000061041 0.000076322 36 9 -0.000041097 -0.000096022 0.000287566 37 1 -0.000014098 0.000023216 0.000021323 38 1 0.000192359 0.000124511 0.000015775 39 6 0.002290800 0.000238656 0.004124176 40 6 -0.001394685 -0.002960667 -0.002428123 41 6 0.000731860 0.001509005 -0.000061781 42 6 0.000484298 -0.000243648 -0.000094335 43 6 0.000281894 -0.000337411 -0.000067735 44 6 -0.000247763 -0.000277410 -0.000170383 45 6 -0.000190149 -0.001288033 -0.000646362 46 8 -0.000006899 -0.000363365 0.000638049 47 1 0.000939974 0.000258574 0.000141299 48 8 -0.000473785 0.001195145 -0.000048346 49 1 -0.000017028 0.000179720 -0.000101461 50 1 -0.000290615 -0.000001281 -0.000107516 51 8 0.000057050 -0.000021095 -0.000063468 52 1 0.000080214 0.000514845 0.000427932 53 1 -0.000171783 0.000128676 0.000005158 54 1 -0.000206831 -0.000100758 0.000145409 55 1 0.000079816 -0.000040842 0.000075423 56 8 -0.000071707 0.000323831 -0.000014899 57 1 0.000014374 -0.000051546 0.000249342 58 1 -0.000252448 -0.000296137 0.000656641 59 1 -0.000385552 -0.000877851 0.000169078 60 1 0.001949228 0.000306210 -0.000425882 61 1 -0.000254286 -0.000808025 0.000397871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004965920 RMS 0.001115724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006243396 RMS 0.001101463 Search for a local minimum. Step number 19 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 ITU= 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00136 0.00235 0.00237 0.00237 Eigenvalues --- 0.00238 0.00239 0.00252 0.00297 0.00342 Eigenvalues --- 0.00354 0.00372 0.00398 0.00497 0.00523 Eigenvalues --- 0.00635 0.00992 0.01081 0.01216 0.01276 Eigenvalues --- 0.01342 0.01419 0.01543 0.01586 0.01696 Eigenvalues --- 0.01748 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01771 0.01778 0.01874 0.02008 Eigenvalues --- 0.03180 0.03265 0.03389 0.03856 0.04090 Eigenvalues --- 0.04237 0.04325 0.04676 0.04756 0.04821 Eigenvalues --- 0.04938 0.05114 0.05291 0.05411 0.05447 Eigenvalues --- 0.05479 0.05532 0.05599 0.06102 0.06428 Eigenvalues --- 0.07087 0.07120 0.07403 0.07832 0.08388 Eigenvalues --- 0.08734 0.09252 0.09369 0.12232 0.12498 Eigenvalues --- 0.12892 0.15150 0.15599 0.15902 0.15925 Eigenvalues --- 0.15967 0.15986 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16015 0.16026 0.16161 Eigenvalues --- 0.16185 0.16439 0.16777 0.17009 0.17481 Eigenvalues --- 0.18017 0.18722 0.19551 0.19592 0.21732 Eigenvalues --- 0.21891 0.21998 0.22078 0.22339 0.22480 Eigenvalues --- 0.22980 0.23509 0.23998 0.24343 0.24389 Eigenvalues --- 0.24764 0.24979 0.25000 0.25098 0.25657 Eigenvalues --- 0.25764 0.25955 0.26780 0.26888 0.27571 Eigenvalues --- 0.28304 0.28373 0.28400 0.28474 0.28513 Eigenvalues --- 0.28515 0.28579 0.28721 0.28857 0.29654 Eigenvalues --- 0.30341 0.30570 0.30853 0.32323 0.32377 Eigenvalues --- 0.33000 0.33700 0.34081 0.34246 0.34643 Eigenvalues --- 0.34672 0.34758 0.34774 0.34797 0.34806 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34819 0.34820 0.34824 0.34836 Eigenvalues --- 0.34909 0.35057 0.36258 0.38005 0.38299 Eigenvalues --- 0.38641 0.38977 0.39864 0.39881 0.40312 Eigenvalues --- 0.40393 0.41530 0.41742 0.41779 0.41786 Eigenvalues --- 0.41800 0.42147 0.45454 0.49443 0.51608 Eigenvalues --- 0.64805 0.75320 RFO step: Lambda=-2.48633217D-03 EMin= 6.63300381D-04 Quartic linear search produced a step of -0.03586. Iteration 1 RMS(Cart)= 0.15190095 RMS(Int)= 0.00464304 Iteration 2 RMS(Cart)= 0.00905207 RMS(Int)= 0.00006035 Iteration 3 RMS(Cart)= 0.00004689 RMS(Int)= 0.00005865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90319 -0.00003 -0.00003 -0.00087 -0.00089 2.90230 R2 2.91752 -0.00027 0.00006 -0.00257 -0.00250 2.91501 R3 2.86782 0.00290 0.00001 0.00889 0.00890 2.87672 R4 2.06960 0.00029 -0.00007 0.00319 0.00312 2.07272 R5 2.07122 -0.00027 0.00000 -0.00042 -0.00042 2.07080 R6 2.06660 -0.00029 0.00000 -0.00052 -0.00052 2.06608 R7 2.07046 0.00018 0.00000 0.00061 0.00060 2.07106 R8 2.07325 -0.00049 0.00003 -0.00555 -0.00552 2.06773 R9 2.07102 0.00006 -0.00001 0.00079 0.00078 2.07180 R10 2.06972 0.00001 0.00001 0.00016 0.00017 2.06988 R11 2.65999 0.00271 0.00003 0.01008 0.01010 2.67009 R12 2.53400 -0.00106 0.00002 -0.00451 -0.00453 2.52947 R13 2.67487 0.00349 -0.00006 0.00563 0.00559 2.68046 R14 2.81712 -0.00262 -0.00001 -0.00604 -0.00605 2.81107 R15 2.53623 -0.00140 0.00002 -0.00550 -0.00543 2.53080 R16 2.81529 0.00134 0.00006 0.00026 0.00032 2.81561 R17 2.52960 -0.00235 0.00004 -0.00874 -0.00869 2.52091 R18 2.51979 0.00050 -0.00001 0.00081 0.00078 2.52057 R19 2.65443 -0.00211 0.00013 -0.01389 -0.01376 2.64067 R20 2.78340 -0.00058 0.00001 -0.00273 -0.00272 2.78068 R21 3.29562 -0.00437 -0.00007 -0.01022 -0.01028 3.28534 R22 2.06652 -0.00211 -0.00003 -0.00403 -0.00406 2.06247 R23 2.05632 0.00030 -0.00002 0.00248 0.00246 2.05877 R24 2.06604 0.00088 0.00003 0.00030 0.00033 2.06637 R25 3.39852 0.00012 -0.00001 0.00112 0.00112 3.39964 R26 2.75591 0.00330 -0.00006 0.01178 0.01172 2.76764 R27 2.76315 0.00331 -0.00006 0.01208 0.01201 2.77516 R28 2.06504 0.00005 -0.00001 0.00077 0.00076 2.06579 R29 2.06170 -0.00009 0.00001 -0.00062 -0.00061 2.06108 R30 2.05593 0.00052 0.00001 0.00026 0.00028 2.05621 R31 2.65307 -0.00040 -0.00001 -0.00092 -0.00092 2.65214 R32 2.65021 0.00041 -0.00001 0.00030 0.00031 2.65052 R33 2.63178 0.00012 0.00002 -0.00082 -0.00081 2.63097 R34 2.05049 0.00012 0.00001 0.00007 0.00008 2.05057 R35 2.62802 -0.00095 0.00001 -0.00231 -0.00233 2.62569 R36 2.05040 -0.00002 0.00000 -0.00005 -0.00005 2.05035 R37 2.62756 -0.00016 -0.00001 -0.00057 -0.00060 2.62696 R38 2.54840 -0.00031 -0.00002 0.00083 0.00080 2.54920 R39 2.63324 -0.00088 0.00003 -0.00309 -0.00306 2.63018 R40 2.05026 -0.00008 0.00000 -0.00017 -0.00017 2.05010 R41 2.04962 -0.00031 0.00001 -0.00050 -0.00049 2.04913 R42 2.52332 0.00235 0.00001 0.00312 0.00313 2.52645 R43 2.06810 -0.00194 -0.00008 -0.00063 -0.00071 2.06739 R44 2.85728 -0.00156 0.00004 -0.00375 -0.00371 2.85357 R45 2.05723 -0.00029 0.00000 -0.00071 -0.00070 2.05652 R46 2.91297 0.00030 -0.00001 0.00097 0.00096 2.91392 R47 2.70331 -0.00026 0.00002 -0.00126 -0.00124 2.70206 R48 2.08451 -0.00005 0.00001 -0.00050 -0.00049 2.08402 R49 2.89560 0.00003 0.00000 0.00012 0.00012 2.89572 R50 2.07079 -0.00009 -0.00001 -0.00007 -0.00008 2.07071 R51 2.07367 0.00003 -0.00001 0.00046 0.00045 2.07412 R52 2.91379 0.00013 -0.00003 0.00097 0.00094 2.91473 R53 2.67706 -0.00031 0.00002 -0.00152 -0.00149 2.67557 R54 2.08879 -0.00007 -0.00001 -0.00001 -0.00002 2.08877 R55 2.85824 -0.00012 -0.00004 0.00158 0.00154 2.85978 R56 2.07676 -0.00008 0.00000 -0.00016 -0.00017 2.07660 R57 2.06968 0.00002 0.00001 0.00002 0.00003 2.06970 R58 2.54933 -0.00102 -0.00001 -0.00112 -0.00113 2.54820 R59 2.30296 -0.00119 0.00001 -0.00346 -0.00344 2.29952 R60 1.84743 -0.00081 -0.00002 -0.00091 -0.00093 1.84650 R61 1.84401 -0.00056 0.00000 -0.00159 -0.00160 1.84241 R62 1.83106 -0.00016 -0.00001 -0.00016 -0.00017 1.83089 A1 1.94694 -0.00128 0.00004 -0.01097 -0.01095 1.93599 A2 1.95093 0.00101 0.00008 0.00079 0.00092 1.95184 A3 1.89341 -0.00037 0.00004 -0.00597 -0.00594 1.88747 A4 1.90548 0.00040 -0.00017 0.01433 0.01416 1.91963 A5 1.88823 0.00038 -0.00013 0.00451 0.00432 1.89254 A6 1.87645 -0.00012 0.00013 -0.00245 -0.00237 1.87408 A7 1.94084 0.00004 0.00009 -0.00460 -0.00451 1.93633 A8 1.93484 -0.00013 0.00007 -0.00197 -0.00191 1.93292 A9 1.92123 0.00004 -0.00010 0.00428 0.00419 1.92542 A10 1.88409 0.00008 -0.00004 0.00154 0.00149 1.88558 A11 1.88570 -0.00005 -0.00002 0.00091 0.00090 1.88660 A12 1.89567 0.00003 0.00000 -0.00007 -0.00007 1.89560 A13 1.94694 0.00031 -0.00002 0.00304 0.00302 1.94996 A14 1.92798 -0.00002 -0.00005 0.00169 0.00164 1.92962 A15 1.92771 -0.00031 0.00002 -0.00177 -0.00175 1.92597 A16 1.88509 -0.00003 0.00000 0.00008 0.00007 1.88516 A17 1.88210 0.00002 0.00006 -0.00219 -0.00213 1.87997 A18 1.89226 0.00003 -0.00001 -0.00100 -0.00101 1.89125 A19 2.13138 0.00001 0.00006 0.00829 0.00835 2.13973 A20 2.02049 -0.00001 0.00002 -0.00831 -0.00829 2.01220 A21 2.13102 0.00001 -0.00008 0.00023 0.00010 2.13112 A22 2.02346 -0.00121 -0.00002 -0.00323 -0.00322 2.02024 A23 2.11089 -0.00446 0.00035 -0.01290 -0.01256 2.09833 A24 2.14859 0.00566 -0.00034 0.01602 0.01566 2.16426 A25 2.11908 -0.00064 0.00011 -0.00182 -0.00196 2.11712 A26 2.15332 0.00624 -0.00012 0.01534 0.01483 2.16815 A27 2.01078 -0.00560 0.00000 -0.01335 -0.01371 1.99707 A28 2.04832 0.00127 -0.00007 0.00362 0.00368 2.05199 A29 2.19952 0.00051 -0.00004 0.00354 0.00326 2.20278 A30 2.04992 -0.00232 -0.00007 -0.00149 -0.00182 2.04810 A31 2.03166 0.00195 0.00013 0.00045 0.00032 2.03197 A32 2.04334 0.00007 0.00010 -0.00187 -0.00182 2.04152 A33 2.05547 0.00442 0.00012 0.00978 0.00991 2.06537 A34 2.08554 -0.00106 -0.00017 0.00531 0.00515 2.09069 A35 2.04608 -0.00347 -0.00009 -0.01285 -0.01296 2.03312 A36 1.89756 -0.00210 -0.00008 -0.01007 -0.01014 1.88742 A37 1.89033 -0.00031 0.00003 0.00055 0.00057 1.89090 A38 1.93690 0.00329 0.00010 0.01141 0.01152 1.94842 A39 1.91504 0.00104 0.00008 0.00233 0.00241 1.91744 A40 1.89922 -0.00046 -0.00004 0.00068 0.00067 1.89988 A41 1.92459 -0.00145 -0.00010 -0.00501 -0.00512 1.91947 A42 1.80273 -0.00026 -0.00005 0.00471 0.00467 1.80740 A43 1.92395 -0.00030 0.00000 -0.00490 -0.00492 1.91903 A44 1.82975 -0.00082 0.00011 -0.01227 -0.01218 1.81757 A45 1.90803 -0.00040 -0.00010 0.00355 0.00345 1.91149 A46 1.87882 0.00102 0.00000 0.00618 0.00618 1.88500 A47 2.09720 0.00063 0.00003 0.00279 0.00273 2.09993 A48 1.84721 0.00030 0.00005 0.00001 0.00006 1.84727 A49 1.89149 -0.00002 0.00002 -0.00193 -0.00191 1.88958 A50 1.88594 0.00012 -0.00003 0.00232 0.00229 1.88823 A51 1.93177 -0.00013 0.00001 -0.00218 -0.00217 1.92960 A52 1.94512 -0.00009 0.00005 -0.00134 -0.00129 1.94384 A53 1.95755 -0.00015 -0.00009 0.00302 0.00293 1.96048 A54 2.08255 -0.00057 -0.00001 0.00131 0.00113 2.08368 A55 2.13099 0.00083 -0.00001 -0.00156 -0.00174 2.12925 A56 2.06903 -0.00028 0.00003 -0.00077 -0.00083 2.06820 A57 2.11497 0.00021 -0.00002 0.00082 0.00084 2.11581 A58 2.07807 0.00002 0.00001 0.00042 0.00041 2.07848 A59 2.09001 -0.00023 0.00001 -0.00122 -0.00123 2.08878 A60 2.07006 -0.00021 0.00000 -0.00062 -0.00062 2.06944 A61 2.12448 0.00010 0.00000 0.00035 0.00035 2.12482 A62 2.08865 0.00011 0.00000 0.00027 0.00027 2.08892 A63 2.12698 0.00018 0.00002 -0.00009 -0.00009 2.12689 A64 2.07852 -0.00008 -0.00001 0.00007 0.00006 2.07858 A65 2.07769 -0.00010 -0.00001 0.00002 0.00002 2.07771 A66 2.07281 0.00016 -0.00002 0.00108 0.00106 2.07387 A67 2.08794 -0.00003 0.00001 -0.00031 -0.00030 2.08764 A68 2.12242 -0.00014 0.00001 -0.00077 -0.00076 2.12167 A69 2.11232 -0.00007 0.00000 -0.00050 -0.00047 2.11185 A70 2.09370 -0.00012 0.00000 -0.00134 -0.00137 2.09234 A71 2.07691 0.00019 -0.00001 0.00200 0.00197 2.07888 A72 2.16018 0.00432 0.00002 0.01280 0.01274 2.17292 A73 2.04146 -0.00254 0.00004 -0.00995 -0.00999 2.03147 A74 2.08118 -0.00179 -0.00005 -0.00347 -0.00360 2.07758 A75 2.18608 -0.00096 0.00005 -0.00370 -0.00369 2.18239 A76 2.10088 0.00097 -0.00002 0.00402 0.00396 2.10484 A77 1.99623 -0.00002 -0.00004 -0.00031 -0.00038 1.99585 A78 1.94562 -0.00089 0.00017 -0.00780 -0.00763 1.93798 A79 1.84165 0.00031 -0.00003 0.00080 0.00077 1.84242 A80 1.89558 0.00028 -0.00006 0.00264 0.00256 1.89814 A81 1.95140 0.00016 -0.00003 0.00138 0.00134 1.95274 A82 1.91299 0.00013 0.00003 -0.00218 -0.00216 1.91083 A83 1.91480 0.00002 -0.00008 0.00551 0.00542 1.92022 A84 2.01839 0.00064 0.00000 0.00295 0.00295 2.02134 A85 1.89219 -0.00004 -0.00009 0.00435 0.00425 1.89645 A86 1.90763 -0.00020 0.00010 -0.00403 -0.00393 1.90371 A87 1.87259 -0.00032 0.00001 -0.00157 -0.00158 1.87101 A88 1.89734 -0.00014 -0.00002 -0.00015 -0.00017 1.89717 A89 1.87011 0.00002 0.00001 -0.00181 -0.00180 1.86831 A90 1.96632 0.00062 0.00002 0.00157 0.00159 1.96791 A91 1.86160 -0.00046 0.00001 -0.00272 -0.00271 1.85889 A92 1.90203 0.00000 0.00002 0.00069 0.00072 1.90274 A93 1.93089 -0.00018 0.00001 -0.00209 -0.00208 1.92882 A94 1.88947 -0.00028 0.00003 -0.00261 -0.00259 1.88688 A95 1.91309 0.00031 -0.00010 0.00544 0.00534 1.91843 A96 1.95762 0.00036 -0.00002 0.00225 0.00223 1.95985 A97 1.89635 -0.00012 0.00006 0.00007 0.00012 1.89647 A98 1.96506 0.00021 0.00002 -0.00058 -0.00055 1.96451 A99 1.87301 0.00005 -0.00005 0.00434 0.00428 1.87729 A100 1.90008 -0.00048 -0.00001 -0.00455 -0.00455 1.89553 A101 1.86731 -0.00004 -0.00002 -0.00139 -0.00141 1.86591 A102 1.96659 -0.00097 -0.00009 0.00093 0.00081 1.96740 A103 2.18543 0.00106 -0.00001 0.00419 0.00414 2.18957 A104 2.13111 -0.00008 0.00010 -0.00526 -0.00519 2.12592 A105 1.86360 -0.00074 -0.00008 0.00117 0.00110 1.86470 A106 1.84788 -0.00028 0.00002 -0.00275 -0.00273 1.84515 A107 1.89369 -0.00030 -0.00002 -0.00047 -0.00049 1.89319 D1 3.11681 -0.00030 0.00003 0.00497 0.00501 3.12182 D2 -1.07019 -0.00026 0.00008 0.00254 0.00264 -1.06755 D3 1.02760 -0.00028 0.00005 0.00398 0.00405 1.03166 D4 -1.02739 0.00002 -0.00010 0.01617 0.01606 -1.01133 D5 1.06880 0.00006 -0.00005 0.01374 0.01369 1.08248 D6 -3.11659 0.00004 -0.00008 0.01518 0.01510 -3.10149 D7 1.03865 0.00024 0.00014 0.00983 0.00994 1.04859 D8 3.13484 0.00028 0.00019 0.00739 0.00756 -3.14078 D9 -1.05055 0.00026 0.00016 0.00884 0.00898 -1.04157 D10 -3.11561 0.00057 0.00026 0.00836 0.00862 -3.10699 D11 -1.01871 0.00072 0.00021 0.01162 0.01182 -1.00689 D12 1.07463 0.00055 0.00018 0.01031 0.01049 1.08512 D13 1.00274 -0.00013 0.00025 0.00469 0.00497 1.00771 D14 3.09964 0.00003 0.00020 0.00795 0.00818 3.10782 D15 -1.09021 -0.00015 0.00017 0.00664 0.00685 -1.08336 D16 -1.03438 -0.00041 0.00025 -0.00267 -0.00245 -1.03683 D17 1.06252 -0.00026 0.00020 0.00058 0.00076 1.06328 D18 -3.12733 -0.00043 0.00017 -0.00072 -0.00058 -3.12790 D19 2.42172 -0.00003 0.00193 -0.02559 -0.02364 2.39808 D20 -0.74545 0.00025 0.00170 -0.01645 -0.01478 -0.76023 D21 -1.69898 -0.00069 0.00192 -0.02882 -0.02685 -1.72583 D22 1.41703 -0.00040 0.00168 -0.01967 -0.01799 1.39904 D23 0.34560 -0.00009 0.00175 -0.01719 -0.01542 0.33018 D24 -2.82157 0.00019 0.00152 -0.00804 -0.00656 -2.82813 D25 3.13808 -0.00023 -0.00033 -0.00133 -0.00162 3.13646 D26 -0.02649 -0.00046 -0.00039 -0.00609 -0.00636 -0.03285 D27 0.02368 -0.00053 -0.00009 -0.01094 -0.01097 0.01271 D28 -3.14089 -0.00076 -0.00014 -0.01569 -0.01570 3.12659 D29 -3.13787 -0.00075 0.00020 -0.02120 -0.02090 3.12441 D30 -0.02185 -0.00047 -0.00003 -0.01193 -0.01195 -0.03381 D31 0.01586 0.00093 0.00016 0.01948 0.01965 0.03551 D32 -3.12983 0.00087 -0.00082 0.07098 0.07038 -3.05945 D33 -3.10220 0.00132 0.00020 0.02478 0.02500 -3.07719 D34 0.03529 0.00126 -0.00077 0.07628 0.07574 0.11103 D35 -2.14054 0.00100 0.00857 -0.01636 -0.00781 -2.14836 D36 0.97172 0.00054 0.00916 -0.04128 -0.03211 0.93961 D37 0.97638 0.00065 0.00852 -0.02176 -0.01325 0.96312 D38 -2.19454 0.00019 0.00911 -0.04669 -0.03755 -2.23209 D39 -0.05419 -0.00038 -0.00011 -0.00479 -0.00500 -0.05919 D40 3.09119 -0.00035 0.00080 -0.05238 -0.05113 3.04006 D41 -2.36903 0.00075 0.00108 0.06276 0.06387 -2.30516 D42 0.81047 0.00157 0.00092 0.09482 0.09577 0.90624 D43 0.76869 0.00070 0.00016 0.11136 0.11150 0.88019 D44 -2.33499 0.00152 0.00000 0.14342 0.14340 -2.19159 D45 0.05937 -0.00070 -0.00003 -0.02130 -0.02130 0.03807 D46 3.12876 0.00158 0.00025 0.02180 0.02209 -3.13234 D47 -0.02128 0.00117 0.00010 0.02979 0.02990 0.00862 D48 -3.09134 -0.00093 -0.00017 -0.01284 -0.01305 -3.10438 D49 -3.03628 -0.00122 -0.00074 0.02033 0.01966 -3.01663 D50 0.57443 -0.00006 -0.00039 0.01864 0.01826 0.59269 D51 0.04012 0.00079 -0.00050 0.05938 0.05888 0.09900 D52 -2.63235 0.00196 -0.00015 0.05770 0.05748 -2.57487 D53 0.89286 0.00060 -0.00028 -0.00271 -0.00299 0.88987 D54 2.97285 0.00046 -0.00021 -0.00531 -0.00551 2.96734 D55 -1.19540 0.00050 -0.00024 -0.00410 -0.00431 -1.19971 D56 -2.70720 0.00005 -0.00064 0.00368 0.00301 -2.70418 D57 -0.62721 -0.00009 -0.00057 0.00107 0.00049 -0.62672 D58 1.48773 -0.00005 -0.00061 0.00229 0.00169 1.48942 D59 -1.35520 0.00112 0.00080 -0.03036 -0.02957 -1.38478 D60 0.68169 0.00038 0.00067 -0.02595 -0.02532 0.65637 D61 2.96216 0.00040 0.00079 -0.03446 -0.03365 2.92851 D62 2.25304 0.00020 0.00110 -0.03797 -0.03686 2.21618 D63 -1.99324 -0.00053 0.00096 -0.03356 -0.03261 -2.02586 D64 0.28722 -0.00052 0.00108 -0.04207 -0.04094 0.24628 D65 -3.11502 0.00006 -0.00006 0.01047 0.01041 -3.10461 D66 -1.04235 0.00006 0.00000 0.00695 0.00695 -1.03540 D67 1.08271 -0.00006 -0.00012 0.01084 0.01072 1.09342 D68 1.12005 0.00072 0.00001 0.01208 0.01210 1.13214 D69 -3.09047 0.00071 0.00006 0.00856 0.00863 -3.08184 D70 -0.96541 0.00060 -0.00006 0.01245 0.01240 -0.95301 D71 -1.18531 -0.00058 0.00004 0.00112 0.00115 -1.18416 D72 0.88735 -0.00059 0.00009 -0.00240 -0.00231 0.88504 D73 3.01241 -0.00070 -0.00003 0.00149 0.00146 3.01387 D74 -3.12048 0.00045 -0.00017 0.02262 0.02247 -3.09800 D75 0.03863 0.00040 -0.00024 0.02136 0.02114 0.05977 D76 -0.01544 -0.00032 -0.00002 -0.00831 -0.00833 -0.02378 D77 -3.13953 -0.00037 -0.00008 -0.00958 -0.00966 3.13400 D78 3.10287 -0.00053 0.00022 -0.02452 -0.02428 3.07858 D79 -0.01472 -0.00046 0.00042 -0.03241 -0.03196 -0.04668 D80 -0.00110 0.00029 0.00006 0.00725 0.00731 0.00621 D81 -3.11869 0.00036 0.00027 -0.00063 -0.00037 -3.11906 D82 0.01808 0.00012 -0.00003 0.00385 0.00382 0.02190 D83 -3.12495 0.00005 -0.00003 0.00138 0.00135 -3.12360 D84 -3.14115 0.00018 0.00003 0.00514 0.00518 -3.13597 D85 -0.00099 0.00011 0.00004 0.00266 0.00271 0.00172 D86 -0.00427 0.00011 0.00004 0.00187 0.00191 -0.00236 D87 3.13492 -0.00003 0.00005 -0.00152 -0.00147 3.13344 D88 3.13873 0.00018 0.00004 0.00429 0.00433 -3.14013 D89 -0.00527 0.00004 0.00004 0.00090 0.00095 -0.00432 D90 -0.01174 -0.00013 0.00000 -0.00289 -0.00290 -0.01464 D91 3.12538 -0.00014 -0.00007 -0.00073 -0.00080 3.12458 D92 3.13225 0.00001 -0.00001 0.00050 0.00049 3.13274 D93 -0.01381 -0.00001 -0.00008 0.00266 0.00259 -0.01123 D94 0.01438 -0.00008 -0.00005 -0.00179 -0.00184 0.01254 D95 3.13219 -0.00015 -0.00026 0.00598 0.00573 3.13793 D96 -3.12266 -0.00006 0.00002 -0.00400 -0.00398 -3.12664 D97 -0.00484 -0.00014 -0.00018 0.00377 0.00359 -0.00125 D98 3.12071 -0.00065 0.00047 -0.02630 -0.02586 3.09485 D99 -0.02143 -0.00040 0.00014 -0.00878 -0.00865 -0.03008 D100 0.00907 -0.00017 -0.00013 -0.00074 -0.00087 0.00819 D101 -3.13307 0.00007 -0.00046 0.01678 0.01634 -3.11673 D102 -1.45901 -0.00034 0.00483 -0.13130 -0.12647 -1.58548 D103 2.70238 -0.00023 0.00479 -0.12905 -0.12427 2.57811 D104 0.65041 -0.00056 0.00493 -0.13716 -0.13225 0.51815 D105 1.68310 -0.00057 0.00514 -0.14789 -0.14274 1.54036 D106 -0.43869 -0.00047 0.00510 -0.14564 -0.14054 -0.57923 D107 -2.49067 -0.00079 0.00524 -0.15376 -0.14852 -2.63919 D108 3.13585 0.00004 -0.00048 0.01008 0.00961 -3.13773 D109 -1.04444 0.00003 -0.00054 0.01329 0.01277 -1.03167 D110 0.98850 -0.00008 -0.00052 0.01135 0.01083 0.99934 D111 -1.09055 -0.00005 -0.00042 0.00685 0.00643 -1.08413 D112 1.01235 -0.00006 -0.00048 0.01006 0.00959 1.02193 D113 3.04529 -0.00017 -0.00047 0.00812 0.00765 3.05294 D114 1.03664 0.00018 -0.00053 0.01324 0.01270 1.04934 D115 3.13954 0.00017 -0.00059 0.01645 0.01586 -3.12778 D116 -1.11070 0.00006 -0.00058 0.01451 0.01392 -1.09677 D117 -3.04047 -0.00050 0.00065 -0.03198 -0.03133 -3.07181 D118 1.12466 0.00029 0.00047 -0.02377 -0.02329 1.10137 D119 -1.00149 0.00001 0.00052 -0.02574 -0.02522 -1.02671 D120 -1.19795 -0.00007 -0.00042 0.01004 0.00962 -1.18832 D121 2.96344 0.00008 -0.00045 0.01351 0.01306 2.97650 D122 0.89948 -0.00003 -0.00035 0.00823 0.00788 0.90736 D123 2.97174 -0.00021 -0.00031 0.00370 0.00339 2.97513 D124 0.84994 -0.00005 -0.00034 0.00717 0.00683 0.85678 D125 -1.21402 -0.00016 -0.00024 0.00189 0.00165 -1.21237 D126 0.95481 0.00001 -0.00030 0.00672 0.00641 0.96123 D127 -1.16698 0.00016 -0.00034 0.01019 0.00985 -1.15713 D128 3.05224 0.00006 -0.00024 0.00491 0.00467 3.05690 D129 3.13735 -0.00004 0.00105 -0.01557 -0.01452 3.12284 D130 -1.07814 0.00016 0.00102 -0.00879 -0.00778 -1.08592 D131 0.98700 0.00016 0.00105 -0.01083 -0.00978 0.97722 D132 -1.06386 -0.00034 0.00108 -0.01942 -0.01834 -1.08219 D133 1.00383 -0.00014 0.00105 -0.01265 -0.01160 0.99223 D134 3.06898 -0.00014 0.00109 -0.01469 -0.01360 3.05538 D135 1.03271 -0.00024 0.00099 -0.01564 -0.01466 1.01805 D136 3.10040 -0.00004 0.00095 -0.00887 -0.00792 3.09248 D137 -1.11764 -0.00004 0.00099 -0.01091 -0.00992 -1.12756 D138 -3.12327 -0.00005 0.00099 -0.02796 -0.02697 3.13294 D139 1.01580 -0.00041 0.00095 -0.02689 -0.02595 0.98985 D140 -1.06657 -0.00015 0.00097 -0.02581 -0.02484 -1.09141 D141 -2.75915 -0.00010 0.00020 -0.02731 -0.02711 -2.78626 D142 0.39340 -0.00016 -0.00025 -0.01201 -0.01224 0.38115 D143 1.44260 -0.00019 0.00017 -0.03149 -0.03134 1.41126 D144 -1.68804 -0.00025 -0.00029 -0.01619 -0.01647 -1.70451 D145 -0.57266 0.00007 0.00022 -0.02983 -0.02962 -0.60228 D146 2.57989 0.00001 -0.00024 -0.01453 -0.01475 2.56514 D147 -3.09115 -0.00038 -0.00158 0.02144 0.01983 -3.07132 D148 0.03988 -0.00032 -0.00114 0.00674 0.00564 0.04552 Item Value Threshold Converged? Maximum Force 0.006243 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.918025 0.001800 NO RMS Displacement 0.154535 0.001200 NO Predicted change in Energy=-1.511445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.072140 -3.135233 -0.415638 2 6 0 -0.405721 -4.271261 0.562593 3 1 0 -0.316294 -3.932882 1.601019 4 1 0 -1.428223 -4.626690 0.409255 5 1 0 0.282194 -5.112117 0.418154 6 6 0 -0.170734 -3.619731 -1.876811 7 1 0 0.098337 -2.829747 -2.584478 8 1 0 0.500286 -4.469954 -2.046627 9 1 0 -1.194064 -3.936946 -2.104695 10 6 0 -0.972396 -1.925581 -0.206680 11 6 0 -0.482491 -0.600367 -0.222109 12 6 0 -1.449939 0.416713 -0.018228 13 7 0 -2.734537 0.118433 0.215008 14 6 0 -3.085842 -1.168017 0.180219 15 7 0 -2.269492 -2.202452 -0.026223 16 7 0 -4.429508 -1.473048 0.413002 17 6 0 -4.812806 -2.888123 0.538988 18 1 0 -4.150201 -3.355951 1.269240 19 1 0 -5.842843 -2.934269 0.890853 20 1 0 -4.719230 -3.417497 -0.413220 21 16 0 -5.669148 -0.378732 -0.123883 22 6 0 -5.669319 0.907898 1.133504 23 1 0 -6.466594 1.600613 0.851504 24 1 0 -5.887304 0.444659 2.096557 25 1 0 -4.696883 1.395901 1.120207 26 8 0 -5.298550 0.200692 -1.416899 27 8 0 -6.911948 -1.148762 0.014508 28 6 0 -1.160955 1.876225 -0.097481 29 6 0 -1.615049 2.724641 0.924122 30 6 0 -1.411474 4.100593 0.863485 31 6 0 -0.767861 4.628703 -0.248925 32 6 0 -0.324260 3.823038 -1.291316 33 6 0 -0.517535 2.447383 -1.205212 34 1 0 -0.176413 1.814882 -2.017245 35 1 0 0.159940 4.275783 -2.150096 36 9 0 -0.573570 5.961560 -0.323036 37 1 0 -1.744381 4.762380 1.656222 38 1 0 -2.120465 2.293596 1.782159 39 6 0 0.970616 -0.341284 -0.406965 40 6 0 1.731830 0.347914 0.449168 41 6 0 3.218357 0.569520 0.303013 42 6 0 4.016279 -0.542983 1.012496 43 6 0 5.541955 -0.421839 0.936827 44 6 0 6.087515 -0.637914 -0.489600 45 6 0 7.592113 -0.490330 -0.557194 46 8 0 8.035386 -0.240086 -1.805876 47 1 0 9.011436 -0.225924 -1.762227 48 8 0 8.355578 -0.605531 0.383325 49 1 0 5.839871 -1.659553 -0.809725 50 1 0 5.636489 0.042768 -1.219531 51 8 0 6.067102 -1.394562 1.821507 52 1 0 7.036597 -1.313012 1.758408 53 1 0 5.839930 0.589366 1.269143 54 1 0 3.743809 -0.547450 2.073845 55 1 0 3.719644 -1.515909 0.600068 56 8 0 3.472604 1.855197 0.874787 57 1 0 4.408877 2.068636 0.746203 58 1 0 3.471952 0.576765 -0.770226 59 1 0 1.297809 0.791121 1.343322 60 1 0 1.437785 -0.795923 -1.285560 61 1 0 0.958953 -2.812877 -0.225934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1676051 0.0545536 0.0438704 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3608.9501042847 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.003164 -0.001618 -0.011300 Ang= 1.36 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75462286 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057759 -0.000792175 -0.001573300 2 6 0.000805667 -0.000577997 -0.000372552 3 1 0.000022406 -0.000298917 0.000563877 4 1 0.000071559 -0.000150933 -0.000005169 5 1 -0.000163267 0.000184486 -0.000337225 6 6 0.000313186 -0.000012019 0.000245131 7 1 -0.000761896 0.000800398 -0.001020408 8 1 0.000471465 -0.000058990 -0.000063483 9 1 0.000153209 -0.000117827 0.000065276 10 6 0.000343243 -0.000131966 0.001133170 11 6 -0.000989910 -0.000559677 -0.001393723 12 6 -0.005900515 0.001632843 0.002608463 13 7 0.002723628 0.000683071 -0.001158271 14 6 0.000086767 -0.000551626 0.000287194 15 7 -0.001408917 0.000374825 -0.000834527 16 7 0.003341067 0.000883481 0.000779961 17 6 0.001581766 -0.000232452 0.000043201 18 1 -0.000427542 0.000360176 -0.000131766 19 1 -0.001283811 0.000163227 -0.000138233 20 1 -0.000270909 -0.000092085 0.001068526 21 16 -0.003124591 0.001492938 0.004631016 22 6 -0.000458466 0.001403917 0.000202765 23 1 0.000098664 -0.000289345 -0.000191427 24 1 -0.000095319 -0.000357057 -0.000193453 25 1 -0.000447266 -0.000640113 -0.000374435 26 8 0.003258416 -0.002538238 0.000592405 27 8 -0.000478935 0.000221848 -0.004267903 28 6 0.002036428 -0.000884983 -0.002668202 29 6 -0.000550991 -0.000685263 0.000806207 30 6 0.000397915 0.000267404 -0.000616169 31 6 -0.000143546 0.000364628 -0.000050738 32 6 0.000069002 0.000209047 -0.001008804 33 6 -0.000458896 -0.001500241 0.001192628 34 1 -0.000542737 -0.000193684 0.000650818 35 1 -0.000031187 -0.000017441 0.000001672 36 9 -0.000077963 -0.000178998 0.000347804 37 1 0.000019187 -0.000029090 0.000021833 38 1 0.000453127 0.000042933 0.000190925 39 6 0.001613777 0.001202199 0.001755091 40 6 -0.001532630 -0.000462134 -0.001586549 41 6 0.000812541 0.001047198 0.000560540 42 6 0.000241747 0.000053037 0.000299934 43 6 -0.000424537 0.001057920 0.000250604 44 6 0.000503848 0.000294777 -0.001190704 45 6 -0.001960309 -0.000183263 0.001428365 46 8 -0.000098179 0.001526251 0.000885038 47 1 0.001044079 0.000087727 -0.000359898 48 8 0.001662594 -0.001740186 -0.000059023 49 1 -0.000437564 -0.000004441 -0.000262591 50 1 -0.000140590 0.000201708 0.000011430 51 8 -0.000427302 -0.000305972 -0.000218950 52 1 0.000224990 -0.000595701 -0.000488645 53 1 0.000061230 -0.000454141 0.000062489 54 1 0.000024374 -0.000034549 -0.000048685 55 1 -0.000056049 -0.000195707 -0.000115167 56 8 -0.000106458 0.000313444 -0.000310951 57 1 -0.000076625 -0.000115655 -0.000025679 58 1 -0.000074373 -0.000072205 0.000397663 59 1 0.000257804 -0.000331233 0.000083270 60 1 0.001654452 0.000420684 -0.001289649 61 1 -0.000339095 0.000096135 0.001188984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005900515 RMS 0.001104451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004246141 RMS 0.000922657 Search for a local minimum. Step number 20 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 DE= -6.16D-04 DEPred=-1.51D-03 R= 4.08D-01 Trust test= 4.08D-01 RLast= 4.63D-01 DXMaxT set to 1.34D+00 ITU= 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00146 0.00235 0.00236 0.00237 Eigenvalues --- 0.00238 0.00238 0.00247 0.00304 0.00345 Eigenvalues --- 0.00358 0.00397 0.00435 0.00501 0.00535 Eigenvalues --- 0.00634 0.00990 0.01097 0.01219 0.01327 Eigenvalues --- 0.01347 0.01517 0.01553 0.01599 0.01688 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01772 0.01860 0.01892 0.02174 Eigenvalues --- 0.03163 0.03243 0.03268 0.03838 0.04026 Eigenvalues --- 0.04214 0.04362 0.04675 0.04776 0.04872 Eigenvalues --- 0.04980 0.05136 0.05291 0.05386 0.05430 Eigenvalues --- 0.05500 0.05521 0.05579 0.06090 0.06430 Eigenvalues --- 0.07054 0.07077 0.07453 0.07751 0.08236 Eigenvalues --- 0.08764 0.09269 0.09407 0.12500 0.12618 Eigenvalues --- 0.12910 0.14870 0.15432 0.15640 0.15915 Eigenvalues --- 0.15975 0.15987 0.15989 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16010 0.16014 0.16034 0.16069 Eigenvalues --- 0.16177 0.16352 0.16784 0.17153 0.17399 Eigenvalues --- 0.18034 0.18788 0.19493 0.19589 0.20675 Eigenvalues --- 0.21763 0.21948 0.22001 0.22132 0.22398 Eigenvalues --- 0.22976 0.23610 0.23976 0.24342 0.24627 Eigenvalues --- 0.24837 0.24985 0.25000 0.25146 0.25705 Eigenvalues --- 0.25926 0.26516 0.26790 0.27326 0.27965 Eigenvalues --- 0.28232 0.28349 0.28420 0.28499 0.28514 Eigenvalues --- 0.28543 0.28583 0.28708 0.29426 0.29782 Eigenvalues --- 0.30352 0.30760 0.31518 0.32343 0.32387 Eigenvalues --- 0.33011 0.33598 0.33966 0.34416 0.34643 Eigenvalues --- 0.34650 0.34753 0.34769 0.34802 0.34806 Eigenvalues --- 0.34807 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34819 0.34820 0.34827 0.34837 Eigenvalues --- 0.34898 0.35091 0.36344 0.37334 0.38297 Eigenvalues --- 0.38654 0.39401 0.39861 0.39875 0.40249 Eigenvalues --- 0.40358 0.41503 0.41742 0.41777 0.41791 Eigenvalues --- 0.41810 0.42225 0.47684 0.48672 0.52016 Eigenvalues --- 0.64625 0.75572 RFO step: Lambda=-1.46894496D-03 EMin= 6.98239237D-04 Quartic linear search produced a step of -0.33546. Iteration 1 RMS(Cart)= 0.10464916 RMS(Int)= 0.00281355 Iteration 2 RMS(Cart)= 0.00537261 RMS(Int)= 0.00004125 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00004086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90230 0.00071 0.00030 0.00099 0.00129 2.90358 R2 2.91501 -0.00009 0.00084 -0.00053 0.00031 2.91532 R3 2.87672 0.00029 -0.00298 0.00696 0.00398 2.88070 R4 2.07272 -0.00076 -0.00105 0.00056 -0.00048 2.07224 R5 2.07080 -0.00003 0.00014 -0.00036 -0.00022 2.07059 R6 2.06608 -0.00006 0.00017 -0.00096 -0.00078 2.06530 R7 2.07106 -0.00013 -0.00020 0.00023 0.00002 2.07109 R8 2.06773 0.00149 0.00185 0.00183 0.00368 2.07141 R9 2.07180 -0.00033 -0.00026 -0.00023 -0.00050 2.07131 R10 2.06988 0.00003 -0.00006 -0.00006 -0.00011 2.06977 R11 2.67009 -0.00017 -0.00339 0.00270 -0.00070 2.66939 R12 2.52947 0.00139 0.00152 -0.00005 0.00144 2.53090 R13 2.68046 -0.00351 -0.00188 -0.00050 -0.00235 2.67812 R14 2.81107 -0.00248 0.00203 -0.01394 -0.01191 2.79916 R15 2.53080 0.00131 0.00182 0.00043 0.00228 2.53308 R16 2.81561 0.00038 -0.00011 0.00270 0.00260 2.81820 R17 2.52091 0.00169 0.00291 -0.00127 0.00166 2.52257 R18 2.52057 0.00203 -0.00026 0.00561 0.00533 2.52590 R19 2.64067 0.00256 0.00462 -0.00174 0.00287 2.64354 R20 2.78068 0.00076 0.00091 -0.00111 -0.00020 2.78048 R21 3.28534 -0.00122 0.00345 -0.01347 -0.01002 3.27532 R22 2.06247 -0.00035 0.00136 -0.00487 -0.00351 2.05896 R23 2.05877 -0.00108 -0.00082 -0.00067 -0.00149 2.05728 R24 2.06637 0.00069 -0.00011 0.00278 0.00267 2.06904 R25 3.39964 -0.00026 -0.00037 0.00016 -0.00022 3.39942 R26 2.76764 -0.00404 -0.00393 -0.00177 -0.00570 2.76194 R27 2.77516 -0.00378 -0.00403 -0.00061 -0.00464 2.77053 R28 2.06579 -0.00017 -0.00025 0.00013 -0.00013 2.06567 R29 2.06108 0.00010 0.00020 -0.00019 0.00001 2.06110 R30 2.05621 0.00074 -0.00009 0.00166 0.00157 2.05777 R31 2.65214 -0.00036 0.00031 -0.00100 -0.00069 2.65145 R32 2.65052 -0.00071 -0.00010 -0.00044 -0.00055 2.64997 R33 2.63097 0.00069 0.00027 0.00127 0.00155 2.63252 R34 2.05057 0.00042 -0.00003 0.00094 0.00091 2.05148 R35 2.62569 0.00050 0.00078 -0.00050 0.00029 2.62598 R36 2.05035 0.00001 0.00002 -0.00006 -0.00004 2.05031 R37 2.62696 0.00014 0.00020 0.00043 0.00063 2.62760 R38 2.54920 -0.00040 -0.00027 -0.00127 -0.00154 2.54767 R39 2.63018 0.00075 0.00103 -0.00069 0.00034 2.63052 R40 2.05010 0.00002 0.00006 -0.00014 -0.00008 2.05001 R41 2.04913 0.00075 0.00016 0.00105 0.00122 2.05035 R42 2.52645 0.00039 -0.00105 0.00256 0.00151 2.52796 R43 2.06739 -0.00185 0.00024 -0.00520 -0.00496 2.06243 R44 2.85357 -0.00139 0.00124 -0.00759 -0.00634 2.84723 R45 2.05652 0.00028 0.00024 -0.00004 0.00019 2.05671 R46 2.91392 0.00028 -0.00032 0.00127 0.00095 2.91487 R47 2.70206 0.00023 0.00042 -0.00068 -0.00026 2.70180 R48 2.08402 0.00002 0.00016 -0.00006 0.00010 2.08412 R49 2.89572 0.00003 -0.00004 -0.00017 -0.00021 2.89551 R50 2.07071 0.00004 0.00003 0.00006 0.00009 2.07080 R51 2.07412 -0.00011 -0.00015 0.00012 -0.00003 2.07409 R52 2.91473 -0.00044 -0.00031 0.00018 -0.00014 2.91459 R53 2.67557 0.00056 0.00050 0.00006 0.00056 2.67613 R54 2.08877 -0.00004 0.00001 0.00013 0.00014 2.08891 R55 2.85978 -0.00129 -0.00052 -0.00194 -0.00245 2.85733 R56 2.07660 -0.00012 0.00006 -0.00028 -0.00022 2.07637 R57 2.06970 0.00020 -0.00001 0.00029 0.00028 2.06998 R58 2.54820 -0.00005 0.00038 -0.00192 -0.00154 2.54666 R59 2.29952 0.00186 0.00116 0.00072 0.00187 2.30139 R60 1.84650 -0.00053 0.00031 -0.00172 -0.00141 1.84510 R61 1.84241 0.00042 0.00054 -0.00037 0.00016 1.84257 R62 1.83089 0.00011 0.00006 0.00024 0.00029 1.83118 A1 1.93599 0.00094 0.00367 -0.00236 0.00132 1.93730 A2 1.95184 0.00021 -0.00031 0.00463 0.00431 1.95616 A3 1.88747 -0.00061 0.00199 -0.01010 -0.00811 1.87936 A4 1.91963 -0.00110 -0.00475 0.00141 -0.00333 1.91630 A5 1.89254 -0.00018 -0.00145 -0.00006 -0.00149 1.89105 A6 1.87408 0.00074 0.00080 0.00642 0.00725 1.88133 A7 1.93633 0.00100 0.00151 0.00257 0.00409 1.94041 A8 1.93292 0.00018 0.00064 -0.00080 -0.00016 1.93276 A9 1.92542 -0.00079 -0.00141 -0.00144 -0.00285 1.92257 A10 1.88558 -0.00043 -0.00050 0.00023 -0.00027 1.88531 A11 1.88660 -0.00017 -0.00030 -0.00109 -0.00139 1.88521 A12 1.89560 0.00019 0.00002 0.00052 0.00054 1.89614 A13 1.94996 0.00024 -0.00101 0.00320 0.00219 1.95215 A14 1.92962 -0.00046 -0.00055 -0.00071 -0.00126 1.92837 A15 1.92597 -0.00021 0.00059 -0.00287 -0.00228 1.92368 A16 1.88516 0.00015 -0.00002 0.00117 0.00115 1.88631 A17 1.87997 0.00013 0.00071 0.00034 0.00106 1.88103 A18 1.89125 0.00018 0.00034 -0.00115 -0.00082 1.89043 A19 2.13973 -0.00118 -0.00280 -0.00713 -0.00991 2.12982 A20 2.01220 0.00176 0.00278 0.00695 0.00975 2.02195 A21 2.13112 -0.00058 -0.00003 0.00018 0.00010 2.13123 A22 2.02024 0.00061 0.00108 -0.00093 0.00016 2.02040 A23 2.09833 0.00271 0.00421 -0.01142 -0.00722 2.09111 A24 2.16426 -0.00332 -0.00525 0.01232 0.00706 2.17132 A25 2.11712 0.00169 0.00066 0.00049 0.00094 2.11806 A26 2.16815 -0.00352 -0.00498 0.00768 0.00241 2.17056 A27 1.99707 0.00189 0.00460 -0.00683 -0.00253 1.99454 A28 2.05199 -0.00104 -0.00123 0.00116 0.00000 2.05199 A29 2.20278 -0.00106 -0.00109 -0.00164 -0.00285 2.19993 A30 2.04810 -0.00256 0.00061 -0.00839 -0.00789 2.04020 A31 2.03197 0.00362 -0.00011 0.01126 0.01104 2.04301 A32 2.04152 0.00037 0.00061 -0.00033 0.00021 2.04173 A33 2.06537 0.00231 -0.00332 0.01443 0.01101 2.07638 A34 2.09069 -0.00425 -0.00173 -0.01086 -0.01259 2.07810 A35 2.03312 0.00200 0.00435 -0.00990 -0.00558 2.02754 A36 1.88742 -0.00034 0.00340 -0.01105 -0.00764 1.87978 A37 1.89090 0.00015 -0.00019 -0.00103 -0.00123 1.88967 A38 1.94842 0.00115 -0.00387 0.01963 0.01577 1.96420 A39 1.91744 0.00034 -0.00081 0.00581 0.00500 1.92244 A40 1.89988 -0.00050 -0.00022 -0.00434 -0.00455 1.89533 A41 1.91947 -0.00079 0.00172 -0.00897 -0.00726 1.91221 A42 1.80740 -0.00267 -0.00157 -0.00531 -0.00692 1.80048 A43 1.91903 0.00079 0.00165 -0.00524 -0.00366 1.91537 A44 1.81757 0.00261 0.00409 0.00367 0.00776 1.82533 A45 1.91149 -0.00090 -0.00116 -0.00699 -0.00819 1.90330 A46 1.88500 -0.00025 -0.00207 0.00435 0.00230 1.88730 A47 2.09993 0.00009 -0.00092 0.00805 0.00717 2.10710 A48 1.84727 0.00062 -0.00002 0.00405 0.00402 1.85129 A49 1.88958 0.00010 0.00064 -0.00159 -0.00096 1.88862 A50 1.88823 -0.00040 -0.00077 -0.00073 -0.00150 1.88673 A51 1.92960 -0.00010 0.00073 -0.00017 0.00055 1.93015 A52 1.94384 0.00003 0.00043 0.00133 0.00176 1.94560 A53 1.96048 -0.00021 -0.00098 -0.00259 -0.00357 1.95690 A54 2.08368 0.00137 -0.00038 0.00318 0.00286 2.08654 A55 2.12925 -0.00254 0.00058 -0.00593 -0.00529 2.12397 A56 2.06820 0.00118 0.00028 0.00223 0.00253 2.07073 A57 2.11581 -0.00067 -0.00028 -0.00102 -0.00133 2.11448 A58 2.07848 0.00046 -0.00014 0.00158 0.00143 2.07991 A59 2.08878 0.00021 0.00041 -0.00040 0.00000 2.08878 A60 2.06944 -0.00015 0.00021 -0.00081 -0.00061 2.06883 A61 2.12482 0.00004 -0.00012 0.00030 0.00018 2.12500 A62 2.08892 0.00011 -0.00009 0.00052 0.00043 2.08934 A63 2.12689 0.00032 0.00003 0.00106 0.00109 2.12798 A64 2.07858 -0.00014 -0.00002 -0.00041 -0.00044 2.07814 A65 2.07771 -0.00018 -0.00001 -0.00063 -0.00064 2.07707 A66 2.07387 -0.00028 -0.00036 -0.00002 -0.00038 2.07349 A67 2.08764 0.00017 0.00010 0.00029 0.00039 2.08803 A68 2.12167 0.00011 0.00025 -0.00027 -0.00001 2.12166 A69 2.11185 -0.00040 0.00016 -0.00132 -0.00117 2.11068 A70 2.09234 -0.00024 0.00046 -0.00238 -0.00191 2.09043 A71 2.07888 0.00064 -0.00066 0.00376 0.00311 2.08199 A72 2.17292 0.00144 -0.00427 0.01708 0.01276 2.18568 A73 2.03147 -0.00043 0.00335 -0.01059 -0.00728 2.02419 A74 2.07758 -0.00097 0.00121 -0.00588 -0.00471 2.07287 A75 2.18239 -0.00054 0.00124 -0.00515 -0.00391 2.17849 A76 2.10484 0.00033 -0.00133 0.00472 0.00340 2.10823 A77 1.99585 0.00021 0.00013 0.00027 0.00041 1.99625 A78 1.93798 -0.00056 0.00256 -0.00860 -0.00603 1.93195 A79 1.84242 0.00038 -0.00026 0.00202 0.00176 1.84417 A80 1.89814 0.00004 -0.00086 0.00229 0.00144 1.89957 A81 1.95274 -0.00003 -0.00045 0.00053 0.00008 1.95282 A82 1.91083 0.00027 0.00073 0.00025 0.00098 1.91181 A83 1.92022 -0.00011 -0.00182 0.00365 0.00183 1.92206 A84 2.02134 0.00024 -0.00099 0.00273 0.00174 2.02307 A85 1.89645 -0.00013 -0.00143 0.00082 -0.00060 1.89585 A86 1.90371 0.00013 0.00132 -0.00010 0.00121 1.90492 A87 1.87101 -0.00012 0.00053 -0.00303 -0.00249 1.86852 A88 1.89717 -0.00018 0.00006 0.00041 0.00046 1.89763 A89 1.86831 0.00004 0.00060 -0.00116 -0.00055 1.86775 A90 1.96791 -0.00009 -0.00054 0.00195 0.00141 1.96933 A91 1.85889 0.00032 0.00091 -0.00114 -0.00023 1.85866 A92 1.90274 0.00002 -0.00024 0.00050 0.00026 1.90300 A93 1.92882 -0.00002 0.00070 0.00000 0.00069 1.92951 A94 1.88688 0.00021 0.00087 -0.00046 0.00040 1.88728 A95 1.91843 -0.00046 -0.00179 -0.00089 -0.00268 1.91575 A96 1.95985 -0.00090 -0.00075 -0.00041 -0.00116 1.95869 A97 1.89647 0.00065 -0.00004 0.00116 0.00112 1.89758 A98 1.96451 0.00025 0.00018 0.00238 0.00256 1.96707 A99 1.87729 -0.00037 -0.00143 -0.00014 -0.00158 1.87571 A100 1.89553 0.00057 0.00153 -0.00230 -0.00077 1.89475 A101 1.86591 -0.00021 0.00047 -0.00078 -0.00032 1.86559 A102 1.96740 -0.00128 -0.00027 -0.00536 -0.00566 1.96174 A103 2.18957 -0.00107 -0.00139 0.00164 0.00022 2.18979 A104 2.12592 0.00236 0.00174 0.00396 0.00568 2.13160 A105 1.86470 -0.00112 -0.00037 -0.00648 -0.00685 1.85785 A106 1.84515 0.00050 0.00092 0.00273 0.00364 1.84879 A107 1.89319 -0.00008 0.00017 -0.00069 -0.00052 1.89267 D1 3.12182 0.00007 -0.00168 0.00004 -0.00165 3.12017 D2 -1.06755 0.00031 -0.00088 0.00150 0.00061 -1.06695 D3 1.03166 0.00015 -0.00136 0.00068 -0.00068 1.03098 D4 -1.01133 -0.00053 -0.00539 0.00348 -0.00190 -1.01323 D5 1.08248 -0.00029 -0.00459 0.00494 0.00035 1.08284 D6 -3.10149 -0.00045 -0.00507 0.00413 -0.00093 -3.10242 D7 1.04859 0.00011 -0.00333 0.00772 0.00438 1.05297 D8 -3.14078 0.00035 -0.00254 0.00917 0.00663 -3.13415 D9 -1.04157 0.00019 -0.00301 0.00836 0.00535 -1.03622 D10 -3.10699 0.00024 -0.00289 0.02075 0.01786 -3.08913 D11 -1.00689 0.00027 -0.00397 0.02389 0.01992 -0.98697 D12 1.08512 0.00006 -0.00352 0.02015 0.01663 1.10175 D13 1.00771 0.00010 -0.00167 0.01547 0.01379 1.02151 D14 3.10782 0.00013 -0.00274 0.01861 0.01586 3.12367 D15 -1.08336 -0.00007 -0.00230 0.01487 0.01256 -1.07080 D16 -1.03683 -0.00006 0.00082 0.00699 0.00782 -1.02901 D17 1.06328 -0.00003 -0.00025 0.01013 0.00988 1.07315 D18 -3.12790 -0.00024 0.00019 0.00639 0.00659 -3.12132 D19 2.39808 -0.00027 0.00793 -0.05437 -0.04642 2.35166 D20 -0.76023 -0.00042 0.00496 -0.05507 -0.05010 -0.81033 D21 -1.72583 0.00028 0.00901 -0.05312 -0.04411 -1.76995 D22 1.39904 0.00013 0.00604 -0.05382 -0.04779 1.35125 D23 0.33018 -0.00011 0.00517 -0.04872 -0.04355 0.28662 D24 -2.82813 -0.00026 0.00220 -0.04942 -0.04723 -2.87536 D25 3.13646 -0.00015 0.00054 -0.01172 -0.01118 3.12528 D26 -0.03285 -0.00015 0.00213 -0.01275 -0.01065 -0.04350 D27 0.01271 -0.00001 0.00368 -0.01103 -0.00736 0.00535 D28 3.12659 -0.00001 0.00527 -0.01206 -0.00683 3.11976 D29 3.12441 -0.00006 0.00701 -0.02134 -0.01437 3.11004 D30 -0.03381 -0.00021 0.00401 -0.02212 -0.01816 -0.05196 D31 0.03551 0.00025 -0.00659 0.03126 0.02471 0.06022 D32 -3.05945 -0.00135 -0.02361 -0.00555 -0.02927 -3.08872 D33 -3.07719 0.00014 -0.00839 0.03277 0.02441 -3.05278 D34 0.11103 -0.00145 -0.02541 -0.00404 -0.02957 0.08147 D35 -2.14836 -0.00078 0.00262 -0.02134 -0.01871 -2.16706 D36 0.93961 0.00011 0.01077 -0.00834 0.00243 0.94204 D37 0.96312 -0.00070 0.00445 -0.02273 -0.01827 0.94485 D38 -2.23209 0.00018 0.01260 -0.00972 0.00286 -2.22923 D39 -0.05919 -0.00019 0.00168 -0.01702 -0.01533 -0.07452 D40 3.04006 0.00112 0.01715 0.01675 0.03367 3.07372 D41 -2.30516 0.00010 -0.02143 -0.07364 -0.09508 -2.40025 D42 0.90624 -0.00031 -0.03213 -0.06491 -0.09705 0.80920 D43 0.88019 -0.00141 -0.03740 -0.10833 -0.14572 0.73446 D44 -2.19159 -0.00181 -0.04810 -0.09960 -0.14769 -2.33928 D45 0.03807 -0.00013 0.00714 -0.02077 -0.01362 0.02445 D46 -3.13234 -0.00004 -0.00741 0.03272 0.02509 -3.10725 D47 0.00862 0.00027 -0.01003 0.04030 0.03026 0.03888 D48 -3.10438 0.00027 0.00438 -0.01247 -0.00823 -3.11261 D49 -3.01663 0.00043 -0.00659 -0.02855 -0.03522 -3.05185 D50 0.59269 -0.00027 -0.00613 -0.01126 -0.01739 0.57530 D51 0.09900 0.00044 -0.01975 0.01946 -0.00028 0.09872 D52 -2.57487 -0.00026 -0.01928 0.03676 0.01755 -2.55731 D53 0.88987 0.00042 0.00100 0.06493 0.06597 0.95584 D54 2.96734 0.00072 0.00185 0.06508 0.06697 3.03431 D55 -1.19971 0.00056 0.00145 0.06555 0.06705 -1.13266 D56 -2.70418 -0.00058 -0.00101 0.04767 0.04661 -2.65758 D57 -0.62672 -0.00028 -0.00016 0.04781 0.04761 -0.57912 D58 1.48942 -0.00043 -0.00057 0.04829 0.04769 1.53711 D59 -1.38478 0.00165 0.00992 0.05080 0.06078 -1.32400 D60 0.65637 -0.00044 0.00850 0.03752 0.04610 0.70247 D61 2.92851 0.00196 0.01129 0.04668 0.05804 2.98655 D62 2.21618 0.00085 0.01237 0.06145 0.07373 2.28991 D63 -2.02586 -0.00124 0.01094 0.04816 0.05905 -1.96681 D64 0.24628 0.00116 0.01373 0.05733 0.07099 0.31727 D65 -3.10461 -0.00090 -0.00349 -0.00354 -0.00701 -3.11162 D66 -1.03540 -0.00063 -0.00233 -0.00239 -0.00471 -1.04011 D67 1.09342 -0.00106 -0.00359 -0.00690 -0.01047 1.08295 D68 1.13214 -0.00001 -0.00406 0.00847 0.00438 1.13653 D69 -3.08184 0.00026 -0.00290 0.00961 0.00669 -3.07515 D70 -0.95301 -0.00017 -0.00416 0.00510 0.00092 -0.95209 D71 -1.18416 0.00077 -0.00039 -0.00011 -0.00050 -1.18466 D72 0.88504 0.00103 0.00077 0.00103 0.00181 0.88685 D73 3.01387 0.00060 -0.00049 -0.00348 -0.00396 3.00991 D74 -3.09800 0.00002 -0.00754 0.01369 0.00614 -3.09186 D75 0.05977 -0.00022 -0.00709 0.00269 -0.00441 0.05536 D76 -0.02378 0.00027 0.00280 0.00493 0.00773 -0.01604 D77 3.13400 0.00002 0.00324 -0.00607 -0.00283 3.13117 D78 3.07858 0.00022 0.00815 -0.01111 -0.00298 3.07560 D79 -0.04668 0.00018 0.01072 -0.01581 -0.00510 -0.05178 D80 0.00621 -0.00019 -0.00245 -0.00249 -0.00494 0.00126 D81 -3.11906 -0.00024 0.00012 -0.00719 -0.00707 -3.12612 D82 0.02190 -0.00016 -0.00128 -0.00377 -0.00505 0.01685 D83 -3.12360 -0.00013 -0.00045 -0.00419 -0.00463 -3.12824 D84 -3.13597 0.00009 -0.00174 0.00731 0.00557 -3.13040 D85 0.00172 0.00012 -0.00091 0.00690 0.00599 0.00770 D86 -0.00236 -0.00005 -0.00064 0.00008 -0.00056 -0.00292 D87 3.13344 0.00007 0.00049 0.00260 0.00310 3.13654 D88 -3.14013 -0.00008 -0.00145 0.00048 -0.00097 -3.14110 D89 -0.00432 0.00004 -0.00032 0.00301 0.00269 -0.00163 D90 -0.01464 0.00012 0.00097 0.00227 0.00324 -0.01140 D91 3.12458 0.00011 0.00027 0.00331 0.00358 3.12816 D92 3.13274 0.00000 -0.00016 -0.00025 -0.00041 3.13232 D93 -0.01123 -0.00001 -0.00087 0.00079 -0.00008 -0.01130 D94 0.01254 0.00001 0.00062 -0.00102 -0.00040 0.01213 D95 3.13793 0.00004 -0.00192 0.00359 0.00166 3.13959 D96 -3.12664 0.00002 0.00133 -0.00208 -0.00075 -3.12738 D97 -0.00125 0.00005 -0.00121 0.00253 0.00132 0.00007 D98 3.09485 0.00011 0.00868 -0.01027 -0.00158 3.09327 D99 -0.03008 0.00011 0.00290 0.00224 0.00515 -0.02493 D100 0.00819 -0.00082 0.00029 -0.02348 -0.02320 -0.01501 D101 -3.11673 -0.00081 -0.00548 -0.01098 -0.01647 -3.13320 D102 -1.58548 -0.00049 0.04243 -0.11884 -0.07641 -1.66189 D103 2.57811 -0.00038 0.04169 -0.11591 -0.07422 2.50389 D104 0.51815 -0.00047 0.04436 -0.12238 -0.07802 0.44014 D105 1.54036 -0.00049 0.04788 -0.13061 -0.08273 1.45763 D106 -0.57923 -0.00038 0.04714 -0.12768 -0.08054 -0.65977 D107 -2.63919 -0.00047 0.04982 -0.13416 -0.08434 -2.72352 D108 -3.13773 0.00001 -0.00322 0.01136 0.00814 -3.12960 D109 -1.03167 -0.00008 -0.00428 0.00990 0.00561 -1.02606 D110 0.99934 -0.00004 -0.00363 0.00892 0.00528 1.00462 D111 -1.08413 0.00011 -0.00216 0.00861 0.00645 -1.07768 D112 1.02193 0.00001 -0.00322 0.00714 0.00393 1.02586 D113 3.05294 0.00006 -0.00257 0.00616 0.00360 3.05654 D114 1.04934 0.00013 -0.00426 0.01378 0.00952 1.05886 D115 -3.12778 0.00004 -0.00532 0.01232 0.00700 -3.12078 D116 -1.09677 0.00009 -0.00467 0.01134 0.00667 -1.09010 D117 -3.07181 -0.00026 0.01051 -0.01483 -0.00432 -3.07613 D118 1.10137 0.00019 0.00781 -0.00595 0.00186 1.10323 D119 -1.02671 -0.00005 0.00846 -0.00919 -0.00073 -1.02745 D120 -1.18832 -0.00016 -0.00323 -0.00503 -0.00826 -1.19658 D121 2.97650 -0.00029 -0.00438 -0.00544 -0.00982 2.96669 D122 0.90736 0.00006 -0.00264 -0.00402 -0.00667 0.90069 D123 2.97513 -0.00005 -0.00114 -0.00560 -0.00674 2.96839 D124 0.85678 -0.00019 -0.00229 -0.00601 -0.00830 0.84848 D125 -1.21237 0.00016 -0.00055 -0.00459 -0.00514 -1.21752 D126 0.96123 0.00005 -0.00215 -0.00287 -0.00502 0.95620 D127 -1.15713 -0.00009 -0.00330 -0.00328 -0.00658 -1.16372 D128 3.05690 0.00026 -0.00157 -0.00187 -0.00343 3.05347 D129 3.12284 0.00041 0.00487 0.00474 0.00961 3.13245 D130 -1.08592 -0.00017 0.00261 0.00507 0.00768 -1.07824 D131 0.97722 0.00015 0.00328 0.00630 0.00958 0.98680 D132 -1.08219 0.00074 0.00615 0.00458 0.01074 -1.07146 D133 0.99223 0.00017 0.00389 0.00491 0.00880 1.00104 D134 3.05538 0.00049 0.00456 0.00614 0.01070 3.06608 D135 1.01805 0.00030 0.00492 0.00321 0.00812 1.02618 D136 3.09248 -0.00027 0.00266 0.00353 0.00619 3.09867 D137 -1.12756 0.00005 0.00333 0.00476 0.00809 -1.11947 D138 3.13294 0.00042 0.00905 -0.00061 0.00844 3.14138 D139 0.98985 0.00033 0.00871 -0.00227 0.00644 0.99629 D140 -1.09141 0.00038 0.00833 -0.00113 0.00720 -1.08421 D141 -2.78626 0.00039 0.00909 0.00056 0.00965 -2.77661 D142 0.38115 -0.00030 0.00411 -0.00979 -0.00569 0.37547 D143 1.41126 0.00035 0.01051 -0.00053 0.00998 1.42125 D144 -1.70451 -0.00033 0.00552 -0.01088 -0.00536 -1.70986 D145 -0.60228 0.00050 0.00994 0.00164 0.01157 -0.59071 D146 2.56514 -0.00019 0.00495 -0.00872 -0.00377 2.56137 D147 -3.07132 -0.00097 -0.00665 -0.06550 -0.07215 3.13971 D148 0.04552 -0.00037 -0.00189 -0.05560 -0.05749 -0.01197 Item Value Threshold Converged? Maximum Force 0.004246 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.430501 0.001800 NO RMS Displacement 0.105503 0.001200 NO Predicted change in Energy=-1.085099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.034721 -3.126429 -0.439790 2 6 0 -0.279881 -4.243001 0.586867 3 1 0 -0.146652 -3.875712 1.610548 4 1 0 -1.296409 -4.634364 0.497700 5 1 0 0.427224 -5.064943 0.426961 6 6 0 -0.193417 -3.655329 -1.880301 7 1 0 0.030240 -2.883084 -2.625383 8 1 0 0.480906 -4.501666 -2.054697 9 1 0 -1.221389 -3.994083 -2.048071 10 6 0 -0.960280 -1.934837 -0.222431 11 6 0 -0.487843 -0.603943 -0.252668 12 6 0 -1.466554 0.401711 -0.054593 13 7 0 -2.742108 0.090171 0.215042 14 6 0 -3.078059 -1.201706 0.204604 15 7 0 -2.252316 -2.227316 -0.025415 16 7 0 -4.421460 -1.508177 0.446006 17 6 0 -4.821260 -2.919701 0.558609 18 1 0 -4.199892 -3.379823 1.326279 19 1 0 -5.868776 -2.955287 0.852952 20 1 0 -4.684641 -3.470589 -0.377680 21 16 0 -5.646469 -0.407494 -0.094292 22 6 0 -5.553631 0.929678 1.105447 23 1 0 -6.333938 1.642149 0.825477 24 1 0 -5.750398 0.514386 2.094594 25 1 0 -4.562929 1.376579 1.037987 26 8 0 -5.296283 0.111370 -1.415008 27 8 0 -6.907232 -1.124855 0.118598 28 6 0 -1.192292 1.866431 -0.113222 29 6 0 -1.766481 2.716803 0.843766 30 6 0 -1.580665 4.096219 0.786053 31 6 0 -0.826861 4.621449 -0.256505 32 6 0 -0.256231 3.811432 -1.232028 33 6 0 -0.437192 2.433686 -1.149804 34 1 0 0.003035 1.794326 -1.907853 35 1 0 0.314953 4.262082 -2.036702 36 9 0 -0.645130 5.955498 -0.326092 37 1 0 -2.009913 4.761713 1.527699 38 1 0 -2.360864 2.287531 1.644363 39 6 0 0.956647 -0.339498 -0.446633 40 6 0 1.727429 0.377934 0.378430 41 6 0 3.208560 0.591873 0.203541 42 6 0 4.008990 -0.436252 1.029086 43 6 0 5.534498 -0.316089 0.950768 44 6 0 6.093593 -0.687144 -0.437944 45 6 0 7.598111 -0.551664 -0.503603 46 8 0 8.047887 -0.427889 -1.767920 47 1 0 9.019000 -0.345444 -1.709034 48 8 0 8.350836 -0.560590 0.453719 49 1 0 5.847458 -1.737143 -0.648209 50 1 0 5.654189 -0.089675 -1.244062 51 8 0 6.057320 -1.179458 1.944107 52 1 0 7.027176 -1.096805 1.886953 53 1 0 5.825740 0.727193 1.171358 54 1 0 3.731908 -0.329987 2.083957 55 1 0 3.719047 -1.449101 0.721332 56 8 0 3.458515 1.932046 0.634345 57 1 0 4.394178 2.133333 0.482632 58 1 0 3.460326 0.483479 -0.864722 59 1 0 1.307815 0.845774 1.267018 60 1 0 1.413504 -0.800755 -1.323938 61 1 0 0.996856 -2.777138 -0.311976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1682062 0.0547073 0.0439453 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3614.9648174219 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.33D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007459 0.000433 -0.002507 Ang= 0.90 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75508562 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431829 -0.000251217 -0.000535517 2 6 0.000932929 0.000101392 -0.000267912 3 1 0.000028813 -0.000159684 0.000167355 4 1 0.000293099 0.000070804 0.000404875 5 1 -0.000034479 0.000227419 -0.000089269 6 6 0.000320230 0.000385230 0.000156221 7 1 -0.000038056 -0.000017413 -0.000216614 8 1 0.000152382 -0.000076743 -0.000134666 9 1 -0.000007142 0.000035146 0.000025873 10 6 0.000013081 -0.000219599 0.000594673 11 6 0.000783391 0.000326985 0.000958487 12 6 0.000263031 -0.001832756 -0.001059835 13 7 -0.000818415 -0.001215195 -0.000082034 14 6 -0.004542764 0.002385287 0.000842548 15 7 0.001748485 -0.000809508 0.000208691 16 7 0.001288440 -0.000551321 0.002569635 17 6 -0.000059530 -0.001347760 -0.000089890 18 1 -0.000156162 -0.001401050 0.000994235 19 1 -0.000282564 -0.000597084 -0.000384544 20 1 -0.000347912 0.000517525 -0.001196153 21 16 0.000359405 0.000038281 -0.001124152 22 6 0.001069734 0.001204456 0.000019034 23 1 0.000123291 -0.000074128 0.000222088 24 1 0.000258199 -0.000231137 -0.000069658 25 1 0.000346043 0.000367955 0.000946524 26 8 0.000403348 0.001245113 0.000530833 27 8 -0.000346490 0.000932498 -0.001492168 28 6 -0.000583757 -0.000314782 0.000663824 29 6 0.000431370 0.000164673 -0.000001171 30 6 0.000044065 -0.000202075 0.000222863 31 6 -0.000325946 -0.000033068 -0.000080448 32 6 -0.000208435 0.000098018 -0.000341819 33 6 -0.000479345 0.000014279 -0.000153938 34 1 0.000373329 0.000337395 -0.000219275 35 1 0.000034441 -0.000011608 -0.000059405 36 9 0.000018608 0.000071506 0.000010026 37 1 -0.000004316 -0.000063581 0.000012357 38 1 -0.000340325 -0.000244014 -0.000299923 39 6 0.000032338 0.000792594 -0.002316759 40 6 -0.000803185 -0.000094112 0.000407194 41 6 0.000113792 0.000228546 0.000543507 42 6 0.000183713 -0.000217494 0.000021092 43 6 -0.000424365 0.000355043 0.000004914 44 6 0.000547566 -0.000161730 0.000304170 45 6 0.000278322 -0.000120155 0.000642125 46 8 0.000153943 0.000583923 -0.001120304 47 1 -0.000878378 -0.000473117 0.000555881 48 8 0.000234155 0.000088700 -0.000288823 49 1 -0.000078170 0.000081497 0.000062430 50 1 0.000130523 0.000038772 0.000027172 51 8 -0.000060714 -0.000222970 0.000230818 52 1 0.000172131 -0.000010314 -0.000429869 53 1 0.000018613 -0.000197119 0.000031260 54 1 0.000066400 0.000028623 -0.000056250 55 1 0.000010453 -0.000079076 -0.000173174 56 8 -0.000284415 0.000453624 -0.000633292 57 1 0.000003465 -0.000170768 0.000008954 58 1 -0.000195707 -0.000096959 0.000230735 59 1 0.000357846 -0.000277492 0.000359662 60 1 -0.000201292 -0.000092771 -0.000932091 61 1 0.000344715 0.000692515 0.000868896 ------------------------------------------------------------------- Cartesian Forces: Max 0.004542764 RMS 0.000684808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005385463 RMS 0.000884743 Search for a local minimum. Step number 21 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -4.63D-04 DEPred=-1.09D-03 R= 4.26D-01 Trust test= 4.26D-01 RLast= 4.26D-01 DXMaxT set to 1.34D+00 ITU= 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00065 0.00152 0.00233 0.00236 0.00237 Eigenvalues --- 0.00238 0.00239 0.00270 0.00308 0.00351 Eigenvalues --- 0.00364 0.00399 0.00492 0.00513 0.00628 Eigenvalues --- 0.00643 0.01004 0.01088 0.01244 0.01344 Eigenvalues --- 0.01345 0.01509 0.01549 0.01592 0.01746 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01771 0.01775 0.01846 0.01888 0.02110 Eigenvalues --- 0.03153 0.03236 0.03365 0.03839 0.04090 Eigenvalues --- 0.04225 0.04345 0.04673 0.04799 0.04898 Eigenvalues --- 0.04945 0.05161 0.05278 0.05373 0.05424 Eigenvalues --- 0.05479 0.05538 0.05560 0.06102 0.06406 Eigenvalues --- 0.06965 0.07104 0.07468 0.07727 0.08665 Eigenvalues --- 0.08782 0.09270 0.09369 0.12239 0.12523 Eigenvalues --- 0.12895 0.15155 0.15599 0.15756 0.15919 Eigenvalues --- 0.15946 0.15978 0.15991 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16010 0.16011 0.16020 0.16161 Eigenvalues --- 0.16204 0.16433 0.16801 0.17018 0.17343 Eigenvalues --- 0.17994 0.18776 0.19512 0.19563 0.21307 Eigenvalues --- 0.21796 0.21997 0.22018 0.22140 0.22501 Eigenvalues --- 0.23000 0.23539 0.23977 0.24363 0.24620 Eigenvalues --- 0.24752 0.24991 0.25001 0.25105 0.25709 Eigenvalues --- 0.25904 0.26389 0.26795 0.27327 0.28067 Eigenvalues --- 0.28175 0.28394 0.28424 0.28461 0.28507 Eigenvalues --- 0.28515 0.28633 0.28742 0.29284 0.29683 Eigenvalues --- 0.30336 0.30792 0.31559 0.32319 0.32397 Eigenvalues --- 0.33035 0.33835 0.34128 0.34337 0.34637 Eigenvalues --- 0.34657 0.34682 0.34767 0.34774 0.34803 Eigenvalues --- 0.34810 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34818 0.34820 0.34827 0.34857 Eigenvalues --- 0.34873 0.35058 0.36334 0.38244 0.38313 Eigenvalues --- 0.38669 0.39840 0.39865 0.40011 0.40331 Eigenvalues --- 0.41112 0.41600 0.41742 0.41767 0.41786 Eigenvalues --- 0.41877 0.42763 0.45328 0.49444 0.53608 Eigenvalues --- 0.64636 0.75478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-5.09268208D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63210 0.36790 Iteration 1 RMS(Cart)= 0.22107899 RMS(Int)= 0.05834150 Iteration 2 RMS(Cart)= 0.22943272 RMS(Int)= 0.03607865 Iteration 3 RMS(Cart)= 0.20118047 RMS(Int)= 0.01278601 Iteration 4 RMS(Cart)= 0.02194861 RMS(Int)= 0.00010288 Iteration 5 RMS(Cart)= 0.00029335 RMS(Int)= 0.00002997 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90358 0.00045 -0.00047 0.00436 0.00388 2.90747 R2 2.91532 -0.00018 -0.00011 -0.00155 -0.00167 2.91366 R3 2.88070 -0.00151 -0.00146 -0.00126 -0.00273 2.87797 R4 2.07224 -0.00115 0.00018 -0.00108 -0.00091 2.07133 R5 2.07059 0.00005 0.00008 0.00021 0.00029 2.07087 R6 2.06530 0.00047 0.00029 0.00022 0.00051 2.06581 R7 2.07109 -0.00014 -0.00001 -0.00053 -0.00054 2.07055 R8 2.07141 0.00015 -0.00135 0.00340 0.00205 2.07346 R9 2.07131 -0.00012 0.00018 -0.00073 -0.00055 2.07076 R10 2.06977 0.00004 0.00004 -0.00041 -0.00036 2.06941 R11 2.66939 0.00118 0.00026 -0.00004 0.00021 2.66960 R12 2.53090 -0.00089 -0.00053 0.00042 -0.00009 2.53082 R13 2.67812 -0.00106 0.00086 -0.00300 -0.00217 2.67595 R14 2.79916 0.00174 0.00438 -0.00978 -0.00540 2.79376 R15 2.53308 0.00155 -0.00084 0.00628 0.00542 2.53850 R16 2.81820 0.00006 -0.00095 0.00161 0.00066 2.81886 R17 2.52257 0.00109 -0.00061 0.00457 0.00397 2.52654 R18 2.52590 -0.00207 -0.00196 0.00240 0.00047 2.52637 R19 2.64354 0.00245 -0.00106 0.01025 0.00919 2.65273 R20 2.78048 0.00009 0.00007 0.00118 0.00125 2.78173 R21 3.27532 0.00420 0.00369 0.00151 0.00520 3.28052 R22 2.05896 0.00145 0.00129 0.00117 0.00246 2.06142 R23 2.05728 -0.00062 0.00055 -0.00324 -0.00269 2.05459 R24 2.06904 -0.00009 -0.00098 0.00144 0.00046 2.06950 R25 3.39942 0.00004 0.00008 -0.00122 -0.00114 3.39828 R26 2.76194 0.00031 0.00210 -0.01217 -0.01008 2.75186 R27 2.77053 -0.00118 0.00171 -0.01303 -0.01133 2.75920 R28 2.06567 -0.00006 0.00005 -0.00020 -0.00015 2.06552 R29 2.06110 0.00030 0.00000 0.00040 0.00040 2.06149 R30 2.05777 -0.00104 -0.00058 -0.00022 -0.00079 2.05698 R31 2.65145 0.00007 0.00026 -0.00015 0.00010 2.65155 R32 2.64997 0.00079 0.00020 0.00066 0.00086 2.65083 R33 2.63252 -0.00010 -0.00057 0.00136 0.00079 2.63331 R34 2.05148 -0.00034 -0.00034 0.00027 -0.00007 2.05141 R35 2.62598 0.00028 -0.00011 0.00070 0.00060 2.62658 R36 2.05031 -0.00001 0.00001 -0.00007 -0.00005 2.05026 R37 2.62760 -0.00017 -0.00023 0.00068 0.00045 2.62804 R38 2.54767 0.00002 0.00056 -0.00074 -0.00018 2.54749 R39 2.63052 0.00021 -0.00012 0.00013 0.00001 2.63053 R40 2.05001 0.00000 0.00003 -0.00012 -0.00009 2.04993 R41 2.05035 -0.00042 -0.00045 0.00019 -0.00026 2.05009 R42 2.52796 -0.00052 -0.00056 0.00144 0.00088 2.52884 R43 2.06243 -0.00006 0.00182 -0.00382 -0.00200 2.06044 R44 2.84723 -0.00002 0.00233 -0.00900 -0.00667 2.84056 R45 2.05671 0.00029 -0.00007 0.00048 0.00041 2.05712 R46 2.91487 0.00016 -0.00035 0.00275 0.00241 2.91728 R47 2.70180 0.00050 0.00010 0.00085 0.00095 2.70275 R48 2.08412 0.00013 -0.00004 -0.00048 -0.00052 2.08361 R49 2.89551 -0.00005 0.00008 0.00015 0.00023 2.89574 R50 2.07080 0.00005 -0.00003 0.00038 0.00035 2.07115 R51 2.07409 -0.00017 0.00001 -0.00036 -0.00035 2.07374 R52 2.91459 -0.00032 0.00005 0.00047 0.00052 2.91511 R53 2.67613 0.00017 -0.00021 0.00104 0.00084 2.67696 R54 2.08891 -0.00004 -0.00005 0.00004 -0.00001 2.08890 R55 2.85733 0.00021 0.00090 -0.00216 -0.00126 2.85607 R56 2.07637 0.00007 0.00008 -0.00012 -0.00004 2.07634 R57 2.06998 0.00002 -0.00010 -0.00008 -0.00018 2.06980 R58 2.54666 0.00076 0.00057 0.00122 0.00179 2.54845 R59 2.30139 0.00005 -0.00069 0.00236 0.00167 2.30306 R60 1.84510 0.00051 0.00052 -0.00013 0.00039 1.84549 R61 1.84257 0.00012 -0.00006 0.00101 0.00096 1.84353 R62 1.83118 0.00006 -0.00011 0.00095 0.00085 1.83203 A1 1.93730 0.00067 -0.00048 0.00266 0.00217 1.93947 A2 1.95616 -0.00088 -0.00159 -0.01024 -0.01182 1.94433 A3 1.87936 0.00018 0.00298 -0.00643 -0.00343 1.87593 A4 1.91630 -0.00017 0.00123 0.00080 0.00201 1.91831 A5 1.89105 -0.00024 0.00055 0.00366 0.00420 1.89525 A6 1.88133 0.00046 -0.00267 0.01012 0.00741 1.88874 A7 1.94041 0.00035 -0.00150 0.00487 0.00337 1.94378 A8 1.93276 0.00025 0.00006 -0.00196 -0.00190 1.93087 A9 1.92257 -0.00038 0.00105 -0.00330 -0.00226 1.92031 A10 1.88531 -0.00022 0.00010 0.00104 0.00114 1.88645 A11 1.88521 0.00000 0.00051 -0.00139 -0.00087 1.88433 A12 1.89614 0.00000 -0.00020 0.00076 0.00056 1.89670 A13 1.95215 -0.00018 -0.00081 0.00333 0.00252 1.95467 A14 1.92837 -0.00024 0.00046 -0.00189 -0.00142 1.92694 A15 1.92368 0.00014 0.00084 -0.00334 -0.00250 1.92118 A16 1.88631 0.00014 -0.00042 0.00172 0.00130 1.88761 A17 1.88103 0.00008 -0.00039 -0.00037 -0.00076 1.88027 A18 1.89043 0.00009 0.00030 0.00061 0.00091 1.89134 A19 2.12982 0.00281 0.00365 0.00170 0.00529 2.13511 A20 2.02195 -0.00317 -0.00359 -0.00563 -0.00927 2.01268 A21 2.13123 0.00037 -0.00004 0.00420 0.00416 2.13539 A22 2.02040 -0.00074 -0.00006 -0.00145 -0.00153 2.01887 A23 2.09111 0.00317 0.00265 -0.00635 -0.00369 2.08743 A24 2.17132 -0.00244 -0.00260 0.00770 0.00511 2.17643 A25 2.11806 0.00009 -0.00035 -0.00193 -0.00225 2.11581 A26 2.17056 -0.00172 -0.00089 -0.00020 -0.00101 2.16955 A27 1.99454 0.00163 0.00093 0.00187 0.00287 1.99741 A28 2.05199 0.00007 0.00000 0.00309 0.00312 2.05511 A29 2.19993 -0.00074 0.00105 -0.00546 -0.00453 2.19541 A30 2.04020 0.00526 0.00290 0.00555 0.00825 2.04845 A31 2.04301 -0.00451 -0.00406 0.00014 -0.00412 2.03888 A32 2.04173 0.00098 -0.00008 -0.00023 -0.00020 2.04153 A33 2.07638 -0.00539 -0.00405 -0.00912 -0.01315 2.06322 A34 2.07810 0.00396 0.00463 -0.00633 -0.00175 2.07634 A35 2.02754 0.00130 0.00205 0.00472 0.00670 2.03425 A36 1.87978 0.00173 0.00281 0.00387 0.00668 1.88646 A37 1.88967 0.00017 0.00045 -0.00110 -0.00065 1.88903 A38 1.96420 -0.00232 -0.00580 0.00075 -0.00506 1.95914 A39 1.92244 -0.00049 -0.00184 0.00161 -0.00023 1.92221 A40 1.89533 0.00011 0.00167 -0.00339 -0.00172 1.89361 A41 1.91221 0.00080 0.00267 -0.00159 0.00108 1.91329 A42 1.80048 0.00318 0.00254 0.00297 0.00554 1.80603 A43 1.91537 -0.00024 0.00135 0.00206 0.00345 1.91882 A44 1.82533 0.00000 -0.00286 0.01631 0.01348 1.83881 A45 1.90330 0.00016 0.00301 -0.00823 -0.00525 1.89805 A46 1.88730 -0.00205 -0.00085 -0.00843 -0.00936 1.87794 A47 2.10710 -0.00041 -0.00264 -0.00287 -0.00564 2.10146 A48 1.85129 -0.00006 -0.00148 0.00421 0.00273 1.85402 A49 1.88862 0.00033 0.00035 -0.00007 0.00028 1.88890 A50 1.88673 -0.00040 0.00055 -0.00373 -0.00318 1.88355 A51 1.93015 -0.00012 -0.00020 0.00085 0.00064 1.93079 A52 1.94560 0.00023 -0.00065 0.00145 0.00080 1.94640 A53 1.95690 0.00002 0.00132 -0.00249 -0.00118 1.95573 A54 2.08654 0.00009 -0.00105 0.00335 0.00230 2.08884 A55 2.12397 0.00025 0.00195 -0.00501 -0.00306 2.12091 A56 2.07073 -0.00033 -0.00093 0.00182 0.00088 2.07162 A57 2.11448 0.00005 0.00049 -0.00107 -0.00058 2.11390 A58 2.07991 -0.00005 -0.00052 0.00117 0.00065 2.08056 A59 2.08878 0.00000 0.00000 -0.00009 -0.00009 2.08870 A60 2.06883 0.00019 0.00022 -0.00042 -0.00020 2.06863 A61 2.12500 -0.00013 -0.00007 -0.00029 -0.00036 2.12464 A62 2.08934 -0.00006 -0.00016 0.00072 0.00057 2.08991 A63 2.12798 0.00004 -0.00040 0.00093 0.00053 2.12850 A64 2.07814 -0.00002 0.00016 -0.00030 -0.00013 2.07801 A65 2.07707 -0.00002 0.00024 -0.00063 -0.00039 2.07668 A66 2.07349 -0.00018 0.00014 -0.00029 -0.00015 2.07334 A67 2.08803 0.00002 -0.00014 0.00039 0.00025 2.08828 A68 2.12166 0.00015 0.00000 -0.00010 -0.00009 2.12156 A69 2.11068 0.00022 0.00043 -0.00088 -0.00045 2.11023 A70 2.09043 0.00008 0.00070 -0.00165 -0.00095 2.08948 A71 2.08199 -0.00030 -0.00114 0.00258 0.00144 2.08343 A72 2.18568 0.00010 -0.00470 0.01501 0.01033 2.19602 A73 2.02419 0.00080 0.00268 -0.00688 -0.00418 2.02002 A74 2.07287 -0.00090 0.00173 -0.00787 -0.00611 2.06675 A75 2.17849 -0.00014 0.00144 -0.00771 -0.00631 2.17217 A76 2.10823 -0.00015 -0.00125 0.00357 0.00228 2.11052 A77 1.99625 0.00029 -0.00015 0.00378 0.00359 1.99985 A78 1.93195 -0.00021 0.00222 -0.01395 -0.01173 1.92022 A79 1.84417 0.00038 -0.00065 0.00511 0.00445 1.84862 A80 1.89957 -0.00004 -0.00053 0.00386 0.00331 1.90289 A81 1.95282 -0.00021 -0.00003 -0.00013 -0.00015 1.95267 A82 1.91181 0.00024 -0.00036 0.00158 0.00122 1.91303 A83 1.92206 -0.00016 -0.00067 0.00369 0.00300 1.92506 A84 2.02307 -0.00008 -0.00064 0.00190 0.00126 2.02433 A85 1.89585 -0.00006 0.00022 0.00067 0.00089 1.89673 A86 1.90492 0.00012 -0.00045 -0.00135 -0.00180 1.90312 A87 1.86852 0.00007 0.00092 -0.00337 -0.00246 1.86606 A88 1.89763 -0.00006 -0.00017 0.00114 0.00097 1.89861 A89 1.86775 0.00000 0.00020 0.00097 0.00118 1.86893 A90 1.96933 -0.00043 -0.00052 -0.00035 -0.00087 1.96845 A91 1.85866 0.00021 0.00008 0.00137 0.00146 1.86011 A92 1.90300 0.00010 -0.00010 -0.00001 -0.00011 1.90290 A93 1.92951 0.00020 -0.00026 0.00158 0.00133 1.93084 A94 1.88728 0.00018 -0.00015 0.00167 0.00152 1.88881 A95 1.91575 -0.00027 0.00099 -0.00449 -0.00351 1.91224 A96 1.95869 0.00002 0.00043 -0.00225 -0.00183 1.95687 A97 1.89758 0.00010 -0.00041 -0.00134 -0.00176 1.89582 A98 1.96707 -0.00015 -0.00094 0.00187 0.00093 1.96800 A99 1.87571 -0.00013 0.00058 -0.00339 -0.00281 1.87290 A100 1.89475 0.00019 0.00028 0.00324 0.00353 1.89828 A101 1.86559 -0.00002 0.00012 0.00176 0.00189 1.86748 A102 1.96174 0.00049 0.00208 -0.00272 -0.00063 1.96112 A103 2.18979 -0.00036 -0.00008 -0.00263 -0.00270 2.18709 A104 2.13160 -0.00013 -0.00209 0.00543 0.00335 2.13495 A105 1.85785 0.00056 0.00252 -0.00310 -0.00058 1.85727 A106 1.84879 -0.00027 -0.00134 0.00351 0.00217 1.85096 A107 1.89267 -0.00006 0.00019 0.00009 0.00028 1.89295 D1 3.12017 0.00010 0.00061 -0.02136 -0.02077 3.09941 D2 -1.06695 0.00021 -0.00022 -0.01813 -0.01837 -1.08532 D3 1.03098 0.00013 0.00025 -0.02060 -0.02035 1.01062 D4 -1.01323 -0.00026 0.00070 -0.02578 -0.02509 -1.03832 D5 1.08284 -0.00015 -0.00013 -0.02255 -0.02269 1.06014 D6 -3.10242 -0.00023 0.00034 -0.02501 -0.02468 -3.12710 D7 1.05297 -0.00010 -0.00161 -0.02341 -0.02500 1.02797 D8 -3.13415 0.00002 -0.00244 -0.02018 -0.02260 3.12644 D9 -1.03622 -0.00007 -0.00197 -0.02264 -0.02459 -1.06081 D10 -3.08913 -0.00034 -0.00657 0.01028 0.00370 -3.08543 D11 -0.98697 -0.00045 -0.00733 0.01341 0.00607 -0.98090 D12 1.10175 -0.00041 -0.00612 0.01082 0.00469 1.10644 D13 1.02151 0.00043 -0.00507 0.02096 0.01588 1.03739 D14 3.12367 0.00033 -0.00583 0.02408 0.01825 -3.14126 D15 -1.07080 0.00036 -0.00462 0.02149 0.01687 -1.05392 D16 -1.02901 0.00012 -0.00288 0.00623 0.00336 -1.02565 D17 1.07315 0.00001 -0.00363 0.00935 0.00572 1.07887 D18 -3.12132 0.00005 -0.00242 0.00677 0.00435 -3.11697 D19 2.35166 -0.00001 0.01708 -0.11045 -0.09336 2.25829 D20 -0.81033 0.00002 0.01843 -0.09567 -0.07728 -0.88761 D21 -1.76995 0.00011 0.01623 -0.11366 -0.09742 -1.86736 D22 1.35125 0.00014 0.01758 -0.09888 -0.08133 1.26992 D23 0.28662 -0.00001 0.01602 -0.10300 -0.08692 0.19970 D24 -2.87536 0.00002 0.01738 -0.08822 -0.07084 -2.94620 D25 3.12528 0.00026 0.00411 0.01696 0.02112 -3.13679 D26 -0.04350 0.00010 0.00392 0.01331 0.01729 -0.02621 D27 0.00535 0.00026 0.00271 0.00137 0.00406 0.00941 D28 3.11976 0.00011 0.00251 -0.00228 0.00023 3.11999 D29 3.11004 0.00021 0.00529 -0.02826 -0.02293 3.08711 D30 -0.05196 0.00027 0.00668 -0.01349 -0.00683 -0.05879 D31 0.06022 -0.00045 -0.00909 0.01813 0.00904 0.06926 D32 -3.08872 -0.00008 0.01077 -0.02715 -0.01634 -3.10506 D33 -3.05278 -0.00038 -0.00898 0.02222 0.01325 -3.03953 D34 0.08147 -0.00002 0.01088 -0.02306 -0.01214 0.06933 D35 -2.16706 -0.00012 0.00688 -0.37119 -0.36430 -2.53137 D36 0.94204 0.00006 -0.00089 -0.36188 -0.36277 0.57927 D37 0.94485 -0.00025 0.00672 -0.37535 -0.36863 0.57622 D38 -2.22923 -0.00008 -0.00105 -0.36604 -0.36709 -2.59632 D39 -0.07452 -0.00001 0.00564 -0.02447 -0.01885 -0.09337 D40 3.07372 -0.00033 -0.01239 0.01654 0.00419 3.07792 D41 -2.40025 0.00047 0.03498 0.08685 0.12186 -2.27838 D42 0.80920 0.00030 0.03570 0.08398 0.11972 0.92891 D43 0.73446 0.00081 0.05361 0.04442 0.09800 0.83247 D44 -2.33928 0.00063 0.05433 0.04155 0.09586 -2.24342 D45 0.02445 0.00067 0.00501 0.01182 0.01678 0.04124 D46 -3.10725 -0.00111 -0.00923 -0.01684 -0.02608 -3.13333 D47 0.03888 -0.00082 -0.01113 0.00706 -0.00400 0.03488 D48 -3.11261 0.00101 0.00303 0.03579 0.03871 -3.07391 D49 -3.05185 0.00094 0.01296 0.01864 0.03172 -3.02013 D50 0.57530 0.00086 0.00640 0.04137 0.04776 0.62306 D51 0.09872 -0.00070 0.00010 -0.00734 -0.00723 0.09149 D52 -2.55731 -0.00077 -0.00646 0.01539 0.00881 -2.54850 D53 0.95584 -0.00082 -0.02427 0.04873 0.02444 0.98028 D54 3.03431 -0.00034 -0.02464 0.05220 0.02754 3.06184 D55 -1.13266 -0.00070 -0.02467 0.04993 0.02524 -1.10742 D56 -2.65758 0.00005 -0.01715 0.02377 0.00665 -2.65093 D57 -0.57912 0.00053 -0.01751 0.02724 0.00975 -0.56937 D58 1.53711 0.00017 -0.01754 0.02497 0.00745 1.54456 D59 -1.32400 -0.00239 -0.02236 -0.00826 -0.03066 -1.35465 D60 0.70247 -0.00068 -0.01696 -0.01528 -0.03231 0.67015 D61 2.98655 -0.00136 -0.02135 -0.00610 -0.02752 2.95903 D62 2.28991 -0.00062 -0.02713 0.01752 -0.00953 2.28039 D63 -1.96681 0.00109 -0.02172 0.01049 -0.01118 -1.97799 D64 0.31727 0.00042 -0.02612 0.01968 -0.00638 0.31089 D65 -3.11162 0.00032 0.00258 -0.00216 0.00041 -3.11120 D66 -1.04011 0.00032 0.00173 0.00103 0.00276 -1.03735 D67 1.08295 0.00030 0.00385 -0.00420 -0.00035 1.08260 D68 1.13653 -0.00107 -0.00161 -0.00244 -0.00402 1.13251 D69 -3.07515 -0.00107 -0.00246 0.00075 -0.00167 -3.07682 D70 -0.95209 -0.00109 -0.00034 -0.00448 -0.00478 -0.95687 D71 -1.18466 0.00095 0.00018 0.01420 0.01434 -1.17031 D72 0.88685 0.00094 -0.00066 0.01740 0.01670 0.90354 D73 3.00991 0.00092 0.00146 0.01217 0.01358 3.02349 D74 -3.09186 -0.00022 -0.00226 0.00593 0.00367 -3.08819 D75 0.05536 0.00005 0.00162 0.00438 0.00600 0.06136 D76 -0.01604 -0.00003 -0.00284 0.00844 0.00560 -0.01045 D77 3.13117 0.00024 0.00104 0.00689 0.00793 3.13910 D78 3.07560 0.00018 0.00110 -0.00473 -0.00364 3.07196 D79 -0.05178 0.00029 0.00188 -0.00966 -0.00779 -0.05957 D80 0.00126 -0.00001 0.00182 -0.00764 -0.00582 -0.00456 D81 -3.12612 0.00010 0.00260 -0.01257 -0.00997 -3.13609 D82 0.01685 0.00006 0.00186 -0.00324 -0.00138 0.01546 D83 -3.12824 0.00010 0.00171 -0.00126 0.00045 -3.12779 D84 -3.13040 -0.00022 -0.00205 -0.00167 -0.00372 -3.13412 D85 0.00770 -0.00017 -0.00220 0.00031 -0.00189 0.00581 D86 -0.00292 -0.00003 0.00021 -0.00302 -0.00281 -0.00573 D87 3.13654 -0.00005 -0.00114 0.00030 -0.00084 3.13571 D88 -3.14110 -0.00008 0.00036 -0.00496 -0.00460 3.13749 D89 -0.00163 -0.00009 -0.00099 -0.00164 -0.00263 -0.00426 D90 -0.01140 -0.00001 -0.00119 0.00378 0.00259 -0.00881 D91 3.12816 -0.00001 -0.00132 0.00618 0.00487 3.13303 D92 3.13232 0.00001 0.00015 0.00046 0.00061 3.13294 D93 -0.01130 0.00001 0.00003 0.00286 0.00289 -0.00841 D94 0.01213 0.00003 0.00015 0.00168 0.00183 0.01396 D95 3.13959 -0.00008 -0.00061 0.00655 0.00594 -3.13766 D96 -3.12738 0.00003 0.00028 -0.00077 -0.00050 -3.12788 D97 0.00007 -0.00007 -0.00048 0.00410 0.00362 0.00369 D98 3.09327 -0.00020 0.00058 -0.02465 -0.02407 3.06919 D99 -0.02493 -0.00026 -0.00190 -0.00474 -0.00664 -0.03156 D100 -0.01501 -0.00041 0.00854 -0.03423 -0.02569 -0.04070 D101 -3.13320 -0.00047 0.00606 -0.01432 -0.00826 -3.14145 D102 -1.66189 -0.00068 0.02811 -0.52828 -0.50016 -2.16206 D103 2.50389 -0.00054 0.02730 -0.52347 -0.49616 2.00774 D104 0.44014 -0.00054 0.02870 -0.53248 -0.50378 -0.06364 D105 1.45763 -0.00063 0.03044 -0.54705 -0.51662 0.94101 D106 -0.65977 -0.00049 0.02963 -0.54225 -0.51261 -1.17238 D107 -2.72352 -0.00049 0.03103 -0.55125 -0.52023 3.03943 D108 -3.12960 -0.00011 -0.00299 0.03097 0.02797 -3.10163 D109 -1.02606 -0.00011 -0.00206 0.02837 0.02630 -0.99976 D110 1.00462 -0.00007 -0.00194 0.02915 0.02721 1.03183 D111 -1.07768 0.00010 -0.00237 0.02822 0.02585 -1.05183 D112 1.02586 0.00010 -0.00144 0.02562 0.02418 1.05004 D113 3.05654 0.00014 -0.00132 0.02640 0.02508 3.08163 D114 1.05886 -0.00008 -0.00350 0.03393 0.03042 1.08929 D115 -3.12078 -0.00008 -0.00257 0.03133 0.02875 -3.09203 D116 -1.09010 -0.00004 -0.00245 0.03212 0.02966 -1.06044 D117 -3.07613 -0.00016 0.00159 -0.05258 -0.05100 -3.12713 D118 1.10323 -0.00003 -0.00068 -0.03878 -0.03946 1.06377 D119 -1.02745 -0.00008 0.00027 -0.04331 -0.04304 -1.07048 D120 -1.19658 -0.00002 0.00304 -0.00206 0.00098 -1.19560 D121 2.96669 -0.00014 0.00361 -0.00474 -0.00112 2.96556 D122 0.90069 0.00001 0.00245 -0.00019 0.00227 0.90296 D123 2.96839 0.00005 0.00248 -0.00161 0.00087 2.96927 D124 0.84848 -0.00007 0.00305 -0.00429 -0.00123 0.84724 D125 -1.21752 0.00008 0.00189 0.00026 0.00216 -1.21536 D126 0.95620 0.00004 0.00185 -0.00156 0.00029 0.95649 D127 -1.16372 -0.00009 0.00242 -0.00424 -0.00182 -1.16553 D128 3.05347 0.00006 0.00126 0.00031 0.00157 3.05505 D129 3.13245 0.00011 -0.00354 0.01415 0.01062 -3.14012 D130 -1.07824 0.00002 -0.00283 0.00771 0.00488 -1.07336 D131 0.98680 -0.00003 -0.00352 0.01016 0.00664 0.99343 D132 -1.07146 0.00023 -0.00395 0.01676 0.01281 -1.05865 D133 1.00104 0.00014 -0.00324 0.01031 0.00707 1.00811 D134 3.06608 0.00008 -0.00394 0.01276 0.00883 3.07490 D135 1.02618 0.00013 -0.00299 0.01325 0.01026 1.03644 D136 3.09867 0.00004 -0.00228 0.00680 0.00452 3.10320 D137 -1.11947 -0.00001 -0.00298 0.00925 0.00628 -1.11320 D138 3.14138 0.00013 -0.00310 0.03236 0.02926 -3.11255 D139 0.99629 0.00040 -0.00237 0.03097 0.02860 1.02489 D140 -1.08421 0.00022 -0.00265 0.03076 0.02811 -1.05610 D141 -2.77661 0.00002 -0.00355 0.01808 0.01453 -2.76208 D142 0.37547 0.00007 0.00209 0.00890 0.01099 0.38646 D143 1.42125 -0.00003 -0.00367 0.02326 0.01958 1.44083 D144 -1.70986 0.00002 0.00197 0.01408 0.01604 -1.69382 D145 -0.59071 -0.00003 -0.00426 0.02131 0.01706 -0.57365 D146 2.56137 0.00002 0.00139 0.01213 0.01352 2.57488 D147 3.13971 0.00089 0.02655 0.03191 0.05846 -3.08502 D148 -0.01197 0.00084 0.02115 0.04069 0.06184 0.04987 Item Value Threshold Converged? Maximum Force 0.005385 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 2.863750 0.001800 NO RMS Displacement 0.622387 0.001200 NO Predicted change in Energy=-1.444818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.466829 -3.363131 -0.546076 2 6 0 -0.706005 -4.363937 0.597762 3 1 0 -0.377204 -3.956247 1.560355 4 1 0 -1.768058 -4.610058 0.678432 5 1 0 -0.145158 -5.286752 0.412307 6 6 0 -0.875609 -3.964929 -1.905492 7 1 0 -0.658356 -3.284277 -2.738213 8 1 0 -0.340405 -4.904345 -2.083897 9 1 0 -1.950712 -4.172870 -1.916490 10 6 0 -1.217092 -2.059086 -0.309499 11 6 0 -0.585705 -0.798151 -0.393724 12 6 0 -1.415287 0.321402 -0.141541 13 7 0 -2.696064 0.168691 0.233672 14 6 0 -3.194566 -1.071687 0.255857 15 7 0 -2.518252 -2.191135 -0.021157 16 7 0 -4.536655 -1.221022 0.639326 17 6 0 -5.060834 -2.584459 0.821371 18 1 0 -4.430839 -3.094846 1.551147 19 1 0 -6.079756 -2.510334 1.193387 20 1 0 -5.050318 -3.160552 -0.109927 21 16 0 -5.684151 -0.004039 0.174757 22 6 0 -5.370289 1.332943 1.335718 23 1 0 -6.095253 2.116866 1.102061 24 1 0 -5.528320 0.952000 2.345649 25 1 0 -4.348465 1.675774 1.183428 26 8 0 -5.391032 0.466758 -1.171725 27 8 0 -6.993783 -0.566111 0.492325 28 6 0 -0.960731 1.739830 -0.222434 29 6 0 -1.237722 2.619589 0.834969 30 6 0 -0.883022 3.965300 0.763863 31 6 0 -0.261652 4.427828 -0.390198 32 6 0 0.018285 3.587792 -1.462588 33 6 0 -0.326722 2.242507 -1.368333 34 1 0 -0.109329 1.578056 -2.197892 35 1 0 0.497432 3.990256 -2.348692 36 9 0 0.079958 5.729251 -0.473323 37 1 0 -1.080996 4.651536 1.580563 38 1 0 -1.730231 2.239924 1.724761 39 6 0 0.860968 -0.724133 -0.689204 40 6 0 1.715582 0.180468 -0.197142 41 6 0 3.197708 0.174604 -0.447641 42 6 0 3.960450 0.152592 0.894343 43 6 0 5.489096 0.199488 0.798619 44 6 0 6.089845 -1.088244 0.198213 45 6 0 7.597531 -1.026725 0.112630 46 8 0 8.095180 -1.886198 -0.799686 47 1 0 9.067553 -1.813117 -0.746041 48 8 0 8.312073 -0.300932 0.781917 49 1 0 5.833746 -1.933050 0.852405 50 1 0 5.689738 -1.319467 -0.794817 51 8 0 5.970223 0.408255 2.114544 52 1 0 6.941419 0.463746 2.041037 53 1 0 5.784112 1.050157 0.157341 54 1 0 3.651296 1.020477 1.487994 55 1 0 3.668996 -0.743258 1.457138 56 8 0 3.473409 1.360565 -1.198009 57 1 0 4.422870 1.387189 -1.392125 58 1 0 3.459200 -0.720090 -1.036594 59 1 0 1.371093 0.974137 0.463482 60 1 0 1.250258 -1.501645 -1.347050 61 1 0 0.606336 -3.141424 -0.570614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1715099 0.0544656 0.0441685 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3618.1830471372 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998262 0.052051 -0.002497 0.027526 Ang= 6.76 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75395819 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483270 -0.000944635 0.000420756 2 6 0.000171073 0.000292414 -0.000015633 3 1 0.000112313 0.000126755 -0.000111237 4 1 0.000107097 -0.000008038 0.000347326 5 1 -0.000059536 -0.000008192 0.000162249 6 6 0.000217321 0.000606089 0.000175308 7 1 0.000336045 -0.000837069 0.000034156 8 1 -0.000196756 0.000014366 -0.000021290 9 1 -0.000102617 -0.000023751 0.000122668 10 6 -0.000446634 -0.000671281 0.000843463 11 6 -0.003615278 0.000488466 -0.000448177 12 6 0.004816962 -0.001512732 0.002439387 13 7 -0.001771904 0.001025691 -0.001561511 14 6 -0.002245907 -0.001138833 0.000492989 15 7 0.002246689 0.000205189 -0.000913273 16 7 -0.001538540 -0.000303314 -0.000010969 17 6 -0.000705962 -0.000119525 0.000039658 18 1 0.000004336 -0.000516704 0.000323403 19 1 0.000785162 -0.000081572 0.000132424 20 1 0.000189943 0.000248975 -0.000878195 21 16 0.002720972 -0.002684353 -0.004956359 22 6 -0.000228531 -0.000909949 0.000012734 23 1 -0.000253272 0.000055164 0.000430778 24 1 0.000297397 -0.000198509 -0.000362568 25 1 0.000214593 -0.000207824 -0.000105269 26 8 -0.004924855 0.004287528 -0.001915781 27 8 0.002099745 0.000280172 0.005879823 28 6 0.001344235 0.002314067 -0.000213844 29 6 0.000135724 0.000167033 0.001183206 30 6 -0.000359639 -0.000150677 -0.000474638 31 6 0.000047725 -0.000193738 0.000142522 32 6 -0.000309743 -0.000001164 0.000153769 33 6 0.000140291 0.001899278 0.000295550 34 1 0.000164558 0.000135006 -0.000378752 35 1 -0.000062178 -0.000232030 0.000075593 36 9 0.000101918 0.000023728 0.000001651 37 1 0.000032531 0.000030324 0.000023686 38 1 0.000069310 0.000156597 0.000111750 39 6 0.001764553 0.002006333 -0.001618953 40 6 -0.000127943 -0.006033509 -0.000086678 41 6 0.000824253 -0.000675754 0.000252409 42 6 -0.000916730 0.001016981 0.000099375 43 6 -0.000151901 -0.000136258 0.000289769 44 6 0.000881494 -0.000158675 -0.000455266 45 6 0.000888414 0.000460091 -0.000896345 46 8 0.000407952 -0.001424100 -0.000235262 47 1 -0.000643963 0.000341957 -0.000395040 48 8 -0.001572776 0.000342319 0.001181596 49 1 -0.000131346 0.000136652 0.000221648 50 1 0.000183158 0.000157932 0.000019140 51 8 0.000462080 -0.000038119 -0.000097882 52 1 -0.000182218 0.000375599 0.000853622 53 1 -0.000071586 -0.000076405 0.000186766 54 1 -0.000147574 0.000166350 -0.000134116 55 1 0.000137603 -0.000405366 0.000053419 56 8 -0.000816153 0.001446440 -0.001898350 57 1 -0.000070410 -0.000367492 -0.000336007 58 1 -0.000521025 0.000862154 0.000095154 59 1 -0.001464746 -0.000191389 0.000886867 60 1 0.001323234 -0.000009243 -0.002956790 61 1 0.000894315 0.000590548 0.003493570 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033509 RMS 0.001296656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009225618 RMS 0.001532046 Search for a local minimum. Step number 22 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 21 DE= 1.13D-03 DEPred=-1.44D-03 R=-7.80D-01 Trust test=-7.80D-01 RLast= 1.49D+00 DXMaxT set to 6.70D-01 ITU= -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58324. Iteration 1 RMS(Cart)= 0.20847611 RMS(Int)= 0.02714720 Iteration 2 RMS(Cart)= 0.17458473 RMS(Int)= 0.00955530 Iteration 3 RMS(Cart)= 0.01741487 RMS(Int)= 0.00005431 Iteration 4 RMS(Cart)= 0.00015331 RMS(Int)= 0.00000831 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90747 0.00009 -0.00227 0.00000 -0.00227 2.90520 R2 2.91366 -0.00017 0.00097 0.00000 0.00097 2.91463 R3 2.87797 0.00158 0.00159 0.00000 0.00159 2.87956 R4 2.07133 -0.00313 0.00053 0.00000 0.00053 2.07186 R5 2.07087 0.00002 -0.00017 0.00000 -0.00017 2.07070 R6 2.06581 0.00030 -0.00030 0.00000 -0.00030 2.06551 R7 2.07055 0.00012 0.00031 0.00000 0.00031 2.07086 R8 2.07346 -0.00070 -0.00120 0.00000 -0.00120 2.07227 R9 2.07076 0.00013 0.00032 0.00000 0.00032 2.07108 R10 2.06941 0.00001 0.00021 0.00000 0.00021 2.06962 R11 2.66960 0.00669 -0.00012 0.00000 -0.00012 2.66948 R12 2.53082 -0.00062 0.00005 0.00000 0.00005 2.53087 R13 2.67595 0.00548 0.00126 0.00000 0.00127 2.67722 R14 2.79376 0.00356 0.00315 0.00000 0.00315 2.79691 R15 2.53850 -0.00379 -0.00316 0.00000 -0.00316 2.53534 R16 2.81886 0.00001 -0.00038 0.00000 -0.00038 2.81848 R17 2.52654 -0.00285 -0.00232 0.00000 -0.00232 2.52422 R18 2.52637 -0.00412 -0.00027 0.00000 -0.00028 2.52610 R19 2.65273 -0.00187 -0.00536 0.00000 -0.00536 2.64737 R20 2.78173 -0.00030 -0.00073 0.00000 -0.00073 2.78100 R21 3.28052 0.00075 -0.00303 0.00000 -0.00303 3.27749 R22 2.06142 0.00055 -0.00143 0.00000 -0.00143 2.05998 R23 2.05459 0.00070 0.00157 0.00000 0.00157 2.05616 R24 2.06950 -0.00041 -0.00027 0.00000 -0.00027 2.06923 R25 3.39828 0.00045 0.00066 0.00000 0.00066 3.39895 R26 2.75186 0.00672 0.00588 0.00000 0.00588 2.75774 R27 2.75920 0.00590 0.00661 0.00000 0.00661 2.76581 R28 2.06552 -0.00022 0.00009 0.00000 0.00009 2.06561 R29 2.06149 0.00017 -0.00023 0.00000 -0.00023 2.06126 R30 2.05698 0.00003 0.00046 0.00000 0.00046 2.05744 R31 2.65155 -0.00055 -0.00006 0.00000 -0.00006 2.65149 R32 2.65083 0.00060 -0.00050 0.00000 -0.00050 2.65033 R33 2.63331 0.00024 -0.00046 0.00000 -0.00046 2.63285 R34 2.05141 0.00004 0.00004 0.00000 0.00004 2.05145 R35 2.62658 -0.00007 -0.00035 0.00000 -0.00035 2.62623 R36 2.05026 0.00001 0.00003 0.00000 0.00003 2.05029 R37 2.62804 0.00015 -0.00026 0.00000 -0.00026 2.62778 R38 2.54749 0.00002 0.00010 0.00000 0.00010 2.54760 R39 2.63053 -0.00038 -0.00001 0.00000 -0.00001 2.63052 R40 2.04993 -0.00011 0.00005 0.00000 0.00005 2.04998 R41 2.05009 -0.00027 0.00015 0.00000 0.00015 2.05024 R42 2.52884 0.00184 -0.00052 0.00000 -0.00052 2.52833 R43 2.06044 -0.00245 0.00117 0.00000 0.00117 2.06160 R44 2.84056 0.00073 0.00389 0.00000 0.00389 2.84445 R45 2.05712 -0.00170 -0.00024 0.00000 -0.00024 2.05688 R46 2.91728 -0.00108 -0.00140 0.00000 -0.00140 2.91587 R47 2.70275 0.00256 -0.00055 0.00000 -0.00055 2.70220 R48 2.08361 0.00047 0.00030 0.00000 0.00030 2.08391 R49 2.89574 -0.00040 -0.00013 0.00000 -0.00013 2.89560 R50 2.07115 -0.00005 -0.00020 0.00000 -0.00020 2.07094 R51 2.07374 0.00027 0.00021 0.00000 0.00021 2.07394 R52 2.91511 -0.00028 -0.00030 0.00000 -0.00030 2.91480 R53 2.67696 -0.00036 -0.00049 0.00000 -0.00049 2.67648 R54 2.08890 -0.00017 0.00000 0.00000 0.00000 2.08891 R55 2.85607 0.00094 0.00073 0.00000 0.00073 2.85680 R56 2.07634 0.00007 0.00002 0.00000 0.00002 2.07636 R57 2.06980 0.00005 0.00011 0.00000 0.00011 2.06990 R58 2.54845 -0.00008 -0.00104 0.00000 -0.00104 2.54740 R59 2.30306 -0.00149 -0.00097 0.00000 -0.00097 2.30208 R60 1.84549 0.00038 -0.00023 0.00000 -0.00023 1.84526 R61 1.84353 -0.00055 -0.00056 0.00000 -0.00056 1.84297 R62 1.83203 0.00038 -0.00049 0.00000 -0.00049 1.83153 A1 1.93947 0.00034 -0.00126 0.00000 -0.00126 1.93821 A2 1.94433 -0.00075 0.00690 0.00000 0.00690 1.95123 A3 1.87593 -0.00024 0.00200 0.00000 0.00200 1.87793 A4 1.91831 -0.00008 -0.00117 0.00000 -0.00117 1.91714 A5 1.89525 -0.00034 -0.00245 0.00000 -0.00244 1.89280 A6 1.88874 0.00110 -0.00432 0.00000 -0.00431 1.88442 A7 1.94378 -0.00024 -0.00196 0.00000 -0.00196 1.94182 A8 1.93087 0.00025 0.00111 0.00000 0.00111 1.93197 A9 1.92031 0.00007 0.00132 0.00000 0.00132 1.92163 A10 1.88645 -0.00003 -0.00066 0.00000 -0.00066 1.88578 A11 1.88433 0.00012 0.00051 0.00000 0.00051 1.88484 A12 1.89670 -0.00018 -0.00033 0.00000 -0.00032 1.89637 A13 1.95467 -0.00084 -0.00147 0.00000 -0.00147 1.95320 A14 1.92694 0.00017 0.00083 0.00000 0.00083 1.92777 A15 1.92118 0.00032 0.00146 0.00000 0.00146 1.92264 A16 1.88761 0.00015 -0.00076 0.00000 -0.00076 1.88685 A17 1.88027 0.00032 0.00044 0.00000 0.00044 1.88071 A18 1.89134 -0.00011 -0.00053 0.00000 -0.00053 1.89081 A19 2.13511 0.00923 -0.00309 0.00000 -0.00308 2.13204 A20 2.01268 -0.00794 0.00541 0.00000 0.00542 2.01810 A21 2.13539 -0.00129 -0.00243 0.00000 -0.00242 2.13297 A22 2.01887 -0.00422 0.00089 0.00000 0.00089 2.01977 A23 2.08743 0.00309 0.00215 0.00000 0.00215 2.08958 A24 2.17643 0.00115 -0.00298 0.00000 -0.00298 2.17345 A25 2.11581 0.00192 0.00131 0.00000 0.00133 2.11714 A26 2.16955 0.00422 0.00059 0.00000 0.00061 2.17016 A27 1.99741 -0.00608 -0.00167 0.00000 -0.00165 1.99576 A28 2.05511 0.00031 -0.00182 0.00000 -0.00183 2.05328 A29 2.19541 0.00123 0.00264 0.00000 0.00269 2.19809 A30 2.04845 -0.00064 -0.00481 0.00000 -0.00474 2.04371 A31 2.03888 -0.00058 0.00241 0.00000 0.00247 2.04136 A32 2.04153 0.00208 0.00012 0.00000 0.00010 2.04163 A33 2.06322 -0.00032 0.00767 0.00000 0.00768 2.07090 A34 2.07634 0.00045 0.00102 0.00000 0.00104 2.07738 A35 2.03425 -0.00017 -0.00391 0.00000 -0.00389 2.03036 A36 1.88646 0.00062 -0.00390 0.00000 -0.00390 1.88256 A37 1.88903 -0.00004 0.00038 0.00000 0.00038 1.88940 A38 1.95914 -0.00126 0.00295 0.00000 0.00295 1.96209 A39 1.92221 -0.00020 0.00013 0.00000 0.00013 1.92235 A40 1.89361 0.00034 0.00100 0.00000 0.00100 1.89462 A41 1.91329 0.00054 -0.00063 0.00000 -0.00063 1.91267 A42 1.80603 0.00000 -0.00323 0.00000 -0.00324 1.80279 A43 1.91882 -0.00038 -0.00201 0.00000 -0.00201 1.91680 A44 1.83881 -0.00184 -0.00786 0.00000 -0.00787 1.83094 A45 1.89805 0.00099 0.00306 0.00000 0.00307 1.90112 A46 1.87794 0.00123 0.00546 0.00000 0.00548 1.88342 A47 2.10146 -0.00005 0.00329 0.00000 0.00332 2.10478 A48 1.85402 -0.00085 -0.00159 0.00000 -0.00159 1.85243 A49 1.88890 0.00076 -0.00017 0.00000 -0.00017 1.88874 A50 1.88355 0.00043 0.00185 0.00000 0.00185 1.88540 A51 1.93079 -0.00004 -0.00037 0.00000 -0.00037 1.93042 A52 1.94640 0.00016 -0.00047 0.00000 -0.00047 1.94593 A53 1.95573 -0.00044 0.00069 0.00000 0.00069 1.95641 A54 2.08884 -0.00099 -0.00134 0.00000 -0.00134 2.08750 A55 2.12091 0.00057 0.00178 0.00000 0.00178 2.12269 A56 2.07162 0.00040 -0.00051 0.00000 -0.00051 2.07110 A57 2.11390 -0.00034 0.00034 0.00000 0.00034 2.11424 A58 2.08056 0.00012 -0.00038 0.00000 -0.00038 2.08018 A59 2.08870 0.00022 0.00005 0.00000 0.00005 2.08875 A60 2.06863 0.00008 0.00012 0.00000 0.00012 2.06875 A61 2.12464 -0.00006 0.00021 0.00000 0.00021 2.12485 A62 2.08991 -0.00002 -0.00033 0.00000 -0.00033 2.08958 A63 2.12850 0.00014 -0.00031 0.00000 -0.00031 2.12820 A64 2.07801 -0.00018 0.00008 0.00000 0.00008 2.07809 A65 2.07668 0.00003 0.00023 0.00000 0.00023 2.07690 A66 2.07334 -0.00009 0.00009 0.00000 0.00009 2.07343 A67 2.08828 0.00014 -0.00014 0.00000 -0.00014 2.08814 A68 2.12156 -0.00005 0.00005 0.00000 0.00005 2.12162 A69 2.11023 -0.00019 0.00026 0.00000 0.00026 2.11049 A70 2.08948 0.00044 0.00055 0.00000 0.00055 2.09003 A71 2.08343 -0.00025 -0.00084 0.00000 -0.00084 2.08259 A72 2.19602 0.00857 -0.00603 0.00000 -0.00603 2.18999 A73 2.02002 -0.00227 0.00244 0.00000 0.00244 2.02245 A74 2.06675 -0.00630 0.00357 0.00000 0.00357 2.07032 A75 2.17217 -0.00344 0.00368 0.00000 0.00369 2.17586 A76 2.11052 0.00168 -0.00133 0.00000 -0.00132 2.10920 A77 1.99985 0.00178 -0.00210 0.00000 -0.00209 1.99776 A78 1.92022 0.00040 0.00684 0.00000 0.00684 1.92706 A79 1.84862 0.00072 -0.00260 0.00000 -0.00259 1.84603 A80 1.90289 -0.00073 -0.00193 0.00000 -0.00193 1.90096 A81 1.95267 -0.00015 0.00009 0.00000 0.00009 1.95275 A82 1.91303 -0.00001 -0.00071 0.00000 -0.00071 1.91232 A83 1.92506 -0.00023 -0.00175 0.00000 -0.00175 1.92331 A84 2.02433 -0.00019 -0.00073 0.00000 -0.00073 2.02360 A85 1.89673 -0.00002 -0.00052 0.00000 -0.00052 1.89622 A86 1.90312 0.00028 0.00105 0.00000 0.00105 1.90417 A87 1.86606 0.00033 0.00143 0.00000 0.00143 1.86749 A88 1.89861 -0.00038 -0.00057 0.00000 -0.00057 1.89804 A89 1.86893 -0.00001 -0.00069 0.00000 -0.00069 1.86824 A90 1.96845 -0.00019 0.00051 0.00000 0.00051 1.96896 A91 1.86011 -0.00005 -0.00085 0.00000 -0.00085 1.85926 A92 1.90290 0.00015 0.00006 0.00000 0.00006 1.90296 A93 1.93084 0.00006 -0.00077 0.00000 -0.00077 1.93006 A94 1.88881 -0.00013 -0.00089 0.00000 -0.00089 1.88792 A95 1.91224 0.00020 0.00205 0.00000 0.00205 1.91429 A96 1.95687 0.00099 0.00107 0.00000 0.00107 1.95793 A97 1.89582 -0.00017 0.00103 0.00000 0.00103 1.89685 A98 1.96800 -0.00043 -0.00054 0.00000 -0.00054 1.96746 A99 1.87290 -0.00008 0.00164 0.00000 0.00164 1.87454 A100 1.89828 -0.00039 -0.00206 0.00000 -0.00206 1.89622 A101 1.86748 0.00006 -0.00110 0.00000 -0.00110 1.86638 A102 1.96112 0.00055 0.00036 0.00000 0.00037 1.96148 A103 2.18709 0.00124 0.00157 0.00000 0.00157 2.18867 A104 2.13495 -0.00178 -0.00195 0.00000 -0.00195 2.13300 A105 1.85727 0.00073 0.00034 0.00000 0.00034 1.85761 A106 1.85096 -0.00094 -0.00126 0.00000 -0.00126 1.84969 A107 1.89295 -0.00007 -0.00016 0.00000 -0.00016 1.89279 D1 3.09941 0.00006 0.01211 0.00000 0.01211 3.11152 D2 -1.08532 0.00004 0.01071 0.00000 0.01071 -1.07460 D3 1.01062 0.00002 0.01187 0.00000 0.01187 1.02250 D4 -1.03832 -0.00033 0.01463 0.00000 0.01464 -1.02368 D5 1.06014 -0.00035 0.01324 0.00000 0.01324 1.07338 D6 -3.12710 -0.00037 0.01439 0.00000 0.01440 -3.11271 D7 1.02797 0.00043 0.01458 0.00000 0.01458 1.04255 D8 3.12644 0.00041 0.01318 0.00000 0.01318 3.13961 D9 -1.06081 0.00039 0.01434 0.00000 0.01434 -1.04647 D10 -3.08543 -0.00005 -0.00216 0.00000 -0.00216 -3.08759 D11 -0.98090 -0.00031 -0.00354 0.00000 -0.00354 -0.98444 D12 1.10644 -0.00013 -0.00274 0.00000 -0.00274 1.10371 D13 1.03739 0.00072 -0.00926 0.00000 -0.00927 1.02813 D14 -3.14126 0.00047 -0.01064 0.00000 -0.01064 3.13128 D15 -1.05392 0.00065 -0.00984 0.00000 -0.00984 -1.06377 D16 -1.02565 -0.00036 -0.00196 0.00000 -0.00196 -1.02761 D17 1.07887 -0.00062 -0.00334 0.00000 -0.00334 1.07554 D18 -3.11697 -0.00043 -0.00254 0.00000 -0.00254 -3.11951 D19 2.25829 0.00025 0.05445 0.00000 0.05445 2.31275 D20 -0.88761 0.00054 0.04507 0.00000 0.04508 -0.84252 D21 -1.86736 0.00011 0.05682 0.00000 0.05681 -1.81055 D22 1.26992 0.00040 0.04744 0.00000 0.04744 1.31736 D23 0.19970 0.00030 0.05070 0.00000 0.05068 0.25039 D24 -2.94620 0.00059 0.04132 0.00000 0.04132 -2.90488 D25 -3.13679 0.00018 -0.01232 0.00000 -0.01233 3.13407 D26 -0.02621 0.00068 -0.01008 0.00000 -0.01010 -0.03631 D27 0.00941 -0.00011 -0.00237 0.00000 -0.00237 0.00705 D28 3.11999 0.00039 -0.00014 0.00000 -0.00014 3.11986 D29 3.08711 -0.00006 0.01337 0.00000 0.01336 3.10048 D30 -0.05879 0.00026 0.00398 0.00000 0.00399 -0.05480 D31 0.06926 -0.00018 -0.00527 0.00000 -0.00527 0.06399 D32 -3.10506 0.00188 0.00953 0.00000 0.00953 -3.09553 D33 -3.03953 -0.00074 -0.00773 0.00000 -0.00773 -3.04726 D34 0.06933 0.00132 0.00708 0.00000 0.00707 0.07640 D35 -2.53137 0.00300 0.21248 0.00000 0.21247 -2.31889 D36 0.57927 0.00269 0.21158 0.00000 0.21158 0.79085 D37 0.57622 0.00345 0.21500 0.00000 0.21500 0.79122 D38 -2.59632 0.00315 0.21410 0.00000 0.21410 -2.38222 D39 -0.09337 0.00020 0.01099 0.00000 0.01100 -0.08237 D40 3.07792 -0.00184 -0.00245 0.00000 -0.00245 3.07547 D41 -2.27838 -0.00065 -0.07107 0.00000 -0.07108 -2.34947 D42 0.92891 -0.00027 -0.06982 0.00000 -0.06983 0.85908 D43 0.83247 0.00141 -0.05716 0.00000 -0.05715 0.77531 D44 -2.24342 0.00179 -0.05591 0.00000 -0.05590 -2.29932 D45 0.04124 -0.00015 -0.00979 0.00000 -0.00978 0.03146 D46 -3.13333 0.00014 0.01521 0.00000 0.01523 -3.11810 D47 0.03488 -0.00001 0.00234 0.00000 0.00232 0.03720 D48 -3.07391 -0.00029 -0.02258 0.00000 -0.02254 -3.09644 D49 -3.02013 -0.00025 -0.01850 0.00000 -0.01852 -3.03866 D50 0.62306 -0.00012 -0.02786 0.00000 -0.02785 0.59521 D51 0.09149 0.00005 0.00422 0.00000 0.00421 0.09571 D52 -2.54850 0.00017 -0.00514 0.00000 -0.00512 -2.55362 D53 0.98028 -0.00019 -0.01425 0.00000 -0.01425 0.96603 D54 3.06184 -0.00010 -0.01606 0.00000 -0.01606 3.04578 D55 -1.10742 -0.00025 -0.01472 0.00000 -0.01472 -1.12214 D56 -2.65093 -0.00013 -0.00388 0.00000 -0.00388 -2.65481 D57 -0.56937 -0.00004 -0.00568 0.00000 -0.00569 -0.57506 D58 1.54456 -0.00019 -0.00435 0.00000 -0.00435 1.54021 D59 -1.35465 -0.00030 0.01788 0.00000 0.01789 -1.33677 D60 0.67015 0.00068 0.01885 0.00000 0.01886 0.68901 D61 2.95903 -0.00096 0.01605 0.00000 0.01606 2.97509 D62 2.28039 -0.00013 0.00556 0.00000 0.00554 2.28593 D63 -1.97799 0.00085 0.00652 0.00000 0.00652 -1.97148 D64 0.31089 -0.00080 0.00372 0.00000 0.00372 0.31460 D65 -3.11120 0.00055 -0.00024 0.00000 -0.00024 -3.11144 D66 -1.03735 0.00044 -0.00161 0.00000 -0.00161 -1.03896 D67 1.08260 0.00060 0.00020 0.00000 0.00020 1.08280 D68 1.13251 0.00054 0.00234 0.00000 0.00234 1.13485 D69 -3.07682 0.00043 0.00097 0.00000 0.00096 -3.07586 D70 -0.95687 0.00060 0.00279 0.00000 0.00278 -0.95409 D71 -1.17031 -0.00104 -0.00837 0.00000 -0.00836 -1.17867 D72 0.90354 -0.00115 -0.00974 0.00000 -0.00973 0.89382 D73 3.02349 -0.00098 -0.00792 0.00000 -0.00791 3.01558 D74 -3.08819 -0.00012 -0.00214 0.00000 -0.00214 -3.09033 D75 0.06136 0.00002 -0.00350 0.00000 -0.00350 0.05786 D76 -0.01045 -0.00048 -0.00327 0.00000 -0.00327 -0.01371 D77 3.13910 -0.00034 -0.00463 0.00000 -0.00463 3.13448 D78 3.07196 0.00009 0.00212 0.00000 0.00212 3.07409 D79 -0.05957 -0.00016 0.00454 0.00000 0.00454 -0.05503 D80 -0.00456 0.00052 0.00339 0.00000 0.00339 -0.00116 D81 -3.13609 0.00027 0.00581 0.00000 0.00581 -3.13028 D82 0.01546 0.00018 0.00081 0.00000 0.00081 0.01627 D83 -3.12779 0.00012 -0.00026 0.00000 -0.00026 -3.12805 D84 -3.13412 0.00004 0.00217 0.00000 0.00217 -3.13195 D85 0.00581 -0.00002 0.00110 0.00000 0.00110 0.00692 D86 -0.00573 0.00010 0.00164 0.00000 0.00164 -0.00409 D87 3.13571 -0.00003 0.00049 0.00000 0.00049 3.13619 D88 3.13749 0.00016 0.00268 0.00000 0.00268 3.14017 D89 -0.00426 0.00003 0.00153 0.00000 0.00153 -0.00273 D90 -0.00881 -0.00007 -0.00151 0.00000 -0.00151 -0.01032 D91 3.13303 -0.00004 -0.00284 0.00000 -0.00284 3.13019 D92 3.13294 0.00006 -0.00036 0.00000 -0.00036 3.13258 D93 -0.00841 0.00009 -0.00169 0.00000 -0.00169 -0.01010 D94 0.01396 -0.00025 -0.00107 0.00000 -0.00106 0.01290 D95 -3.13766 0.00000 -0.00346 0.00000 -0.00346 -3.14112 D96 -3.12788 -0.00028 0.00029 0.00000 0.00029 -3.12759 D97 0.00369 -0.00003 -0.00211 0.00000 -0.00211 0.00158 D98 3.06919 0.00196 0.01404 0.00000 0.01404 3.08323 D99 -0.03156 0.00135 0.00387 0.00000 0.00387 -0.02769 D100 -0.04070 0.00221 0.01498 0.00000 0.01498 -0.02572 D101 -3.14145 0.00159 0.00482 0.00000 0.00482 -3.13664 D102 -2.16206 0.00050 0.29171 0.00000 0.29171 -1.87034 D103 2.00774 0.00002 0.28938 0.00000 0.28937 2.29711 D104 -0.06364 0.00028 0.29382 0.00000 0.29382 0.23018 D105 0.94101 0.00109 0.30131 0.00000 0.30131 1.24232 D106 -1.17238 0.00061 0.29897 0.00000 0.29897 -0.87341 D107 3.03943 0.00087 0.30342 0.00000 0.30342 -2.94034 D108 -3.10163 -0.00106 -0.01631 0.00000 -0.01631 -3.11794 D109 -0.99976 -0.00076 -0.01534 0.00000 -0.01534 -1.01510 D110 1.03183 -0.00063 -0.01587 0.00000 -0.01587 1.01596 D111 -1.05183 0.00000 -0.01507 0.00000 -0.01508 -1.06690 D112 1.05004 0.00030 -0.01410 0.00000 -0.01410 1.03594 D113 3.08163 0.00043 -0.01463 0.00000 -0.01463 3.06699 D114 1.08929 -0.00040 -0.01774 0.00000 -0.01774 1.07154 D115 -3.09203 -0.00011 -0.01677 0.00000 -0.01677 -3.10880 D116 -1.06044 0.00003 -0.01730 0.00000 -0.01730 -1.07774 D117 -3.12713 0.00029 0.02974 0.00000 0.02975 -3.09738 D118 1.06377 -0.00057 0.02302 0.00000 0.02302 1.08678 D119 -1.07048 -0.00029 0.02510 0.00000 0.02510 -1.04538 D120 -1.19560 0.00019 -0.00057 0.00000 -0.00057 -1.19617 D121 2.96556 0.00027 0.00066 0.00000 0.00066 2.96622 D122 0.90296 -0.00001 -0.00132 0.00000 -0.00132 0.90163 D123 2.96927 0.00008 -0.00051 0.00000 -0.00051 2.96876 D124 0.84724 0.00017 0.00072 0.00000 0.00072 0.84796 D125 -1.21536 -0.00011 -0.00126 0.00000 -0.00126 -1.21662 D126 0.95649 0.00011 -0.00017 0.00000 -0.00017 0.95632 D127 -1.16553 0.00019 0.00106 0.00000 0.00106 -1.16447 D128 3.05505 -0.00009 -0.00092 0.00000 -0.00092 3.05413 D129 -3.14012 -0.00027 -0.00619 0.00000 -0.00619 3.13687 D130 -1.07336 0.00012 -0.00285 0.00000 -0.00285 -1.07621 D131 0.99343 -0.00018 -0.00387 0.00000 -0.00387 0.98956 D132 -1.05865 -0.00043 -0.00747 0.00000 -0.00747 -1.06612 D133 1.00811 -0.00004 -0.00413 0.00000 -0.00413 1.00398 D134 3.07490 -0.00034 -0.00515 0.00000 -0.00515 3.06976 D135 1.03644 -0.00024 -0.00598 0.00000 -0.00598 1.03045 D136 3.10320 0.00015 -0.00264 0.00000 -0.00264 3.10056 D137 -1.11320 -0.00015 -0.00366 0.00000 -0.00366 -1.11686 D138 -3.11255 -0.00051 -0.01706 0.00000 -0.01706 -3.12962 D139 1.02489 -0.00027 -0.01668 0.00000 -0.01668 1.00821 D140 -1.05610 -0.00026 -0.01639 0.00000 -0.01639 -1.07249 D141 -2.76208 -0.00003 -0.00848 0.00000 -0.00848 -2.77055 D142 0.38646 0.00008 -0.00641 0.00000 -0.00641 0.38005 D143 1.44083 -0.00035 -0.01142 0.00000 -0.01142 1.42941 D144 -1.69382 -0.00024 -0.00936 0.00000 -0.00936 -1.70318 D145 -0.57365 -0.00018 -0.00995 0.00000 -0.00995 -0.58360 D146 2.57488 -0.00007 -0.00788 0.00000 -0.00788 2.56700 D147 -3.08502 -0.00050 -0.03409 0.00000 -0.03409 -3.11911 D148 0.04987 -0.00060 -0.03606 0.00000 -0.03607 0.01380 Item Value Threshold Converged? Maximum Force 0.009226 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 1.705572 0.001800 NO RMS Displacement 0.370109 0.001200 NO Predicted change in Energy=-1.132657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.171685 -3.210138 -0.517820 2 6 0 -0.396405 -4.283987 0.559141 3 1 0 -0.179037 -3.894478 1.560013 4 1 0 -1.432904 -4.630755 0.548467 5 1 0 0.261924 -5.141383 0.379221 6 6 0 -0.437574 -3.775560 -1.927947 7 1 0 -0.228901 -3.036842 -2.711066 8 1 0 0.190379 -4.654568 -2.112783 9 1 0 -1.486625 -4.075501 -2.022702 10 6 0 -1.040516 -1.980883 -0.281116 11 6 0 -0.518140 -0.669457 -0.334125 12 6 0 -1.449003 0.373065 -0.102303 13 7 0 -2.724128 0.109823 0.221370 14 6 0 -3.111743 -1.168457 0.223666 15 7 0 -2.334402 -2.224535 -0.035846 16 7 0 -4.452742 -1.428055 0.535001 17 6 0 -4.886175 -2.827257 0.676774 18 1 0 -4.247958 -3.301057 1.422764 19 1 0 -5.921209 -2.831112 1.012319 20 1 0 -4.801955 -3.387522 -0.260248 21 16 0 -5.666755 -0.293150 0.038801 22 6 0 -5.489564 1.047075 1.225191 23 1 0 -6.259897 1.780264 0.972553 24 1 0 -5.657488 0.642581 2.224177 25 1 0 -4.490072 1.464538 1.115092 26 8 0 -5.356979 0.211390 -1.295039 27 8 0 -6.940202 -0.963940 0.304327 28 6 0 -1.118737 1.826012 -0.168371 29 6 0 -1.574739 2.687113 0.841224 30 6 0 -1.336806 4.058534 0.780209 31 6 0 -0.651025 4.565070 -0.317290 32 6 0 -0.196666 3.744242 -1.343674 33 6 0 -0.427491 2.374137 -1.258659 34 1 0 -0.076285 1.725750 -2.054489 35 1 0 0.325510 4.180702 -2.188441 36 9 0 -0.420419 5.891316 -0.390413 37 1 0 -1.674063 4.731729 1.561372 38 1 0 -2.116582 2.272665 1.685692 39 6 0 0.926538 -0.464455 -0.582030 40 6 0 1.725255 0.353516 0.112979 41 6 0 3.207376 0.494851 -0.108420 42 6 0 3.989442 -0.171942 1.042514 43 6 0 5.516388 -0.073962 0.960430 44 6 0 6.107464 -0.903211 -0.198069 45 6 0 7.613349 -0.791165 -0.269856 46 8 0 8.094036 -1.106374 -1.489185 47 1 0 9.065524 -1.025869 -1.432409 48 8 0 8.341518 -0.466003 0.651054 49 1 0 5.864194 -1.961906 -0.032961 50 1 0 5.688978 -0.627817 -1.172138 51 8 0 6.016826 -0.529318 2.204699 52 1 0 6.987442 -0.453187 2.147793 53 1 0 5.802122 0.983020 0.808572 54 1 0 3.688732 0.295148 1.987178 55 1 0 3.706616 -1.230641 1.102813 56 8 0 3.457522 1.901007 -0.178305 57 1 0 4.399663 2.036215 -0.361194 58 1 0 3.473709 0.012814 -1.063814 59 1 0 1.330682 0.962150 0.924528 60 1 0 1.361286 -1.061488 -1.384977 61 1 0 0.877938 -2.898467 -0.461197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1689047 0.0545600 0.0439962 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3615.4622358851 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 0.021843 -0.001109 0.008601 Ang= 2.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999274 -0.033044 0.001317 -0.018891 Ang= -4.37 deg. 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(RB3LYP) = -1968.75568344 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389906 -0.000629985 -0.000328220 2 6 0.000612959 0.000167568 -0.000154442 3 1 0.000060097 -0.000029476 0.000052927 4 1 0.000207446 0.000031740 0.000345903 5 1 -0.000055735 0.000120420 0.000030840 6 6 0.000266589 0.000452077 0.000179737 7 1 0.000094753 -0.000323797 -0.000115426 8 1 -0.000006687 -0.000039970 -0.000094232 9 1 -0.000037598 0.000007445 0.000071774 10 6 -0.000228158 -0.000288836 0.000660199 11 6 -0.000813957 0.000298832 0.000492488 12 6 0.002221402 -0.001750840 0.000265591 13 7 -0.001260986 -0.000242444 -0.000588278 14 6 -0.003394065 0.000943499 0.000558401 15 7 0.001869877 -0.000349437 -0.000201309 16 7 0.000079401 -0.000503642 0.001456719 17 6 -0.000353619 -0.000831094 -0.000006361 18 1 -0.000107204 -0.001020574 0.000723881 19 1 0.000155038 -0.000365426 -0.000184680 20 1 -0.000128428 0.000422768 -0.001071527 21 16 0.001407179 -0.000904052 -0.002754388 22 6 0.000592992 0.000299144 -0.000032628 23 1 -0.000048423 -0.000032603 0.000315075 24 1 0.000262177 -0.000215348 -0.000179975 25 1 0.000245701 0.000131246 0.000483722 26 8 -0.001866962 0.002407058 -0.000392443 27 8 0.000675552 0.000539153 0.001531980 28 6 -0.000196587 0.000645546 0.000297757 29 6 0.000341705 0.000108082 0.000443622 30 6 -0.000095986 -0.000150027 -0.000029203 31 6 -0.000255174 -0.000131766 0.000098698 32 6 -0.000149891 0.000065494 -0.000149564 33 6 -0.000413440 0.000494370 -0.000027427 34 1 0.000314152 0.000194285 -0.000250449 35 1 0.000023750 -0.000134661 -0.000008080 36 9 0.000070560 0.000071513 -0.000023715 37 1 0.000001782 -0.000026975 0.000011787 38 1 -0.000133247 -0.000079767 -0.000111019 39 6 0.000444423 0.001410629 -0.001727155 40 6 -0.001236489 -0.002283881 0.000091224 41 6 0.000382144 0.000091645 0.000902329 42 6 0.000099343 0.000326537 -0.000115317 43 6 -0.000446120 0.000103668 0.000112975 44 6 0.000818583 -0.000264394 0.000092630 45 6 0.000676038 -0.000102246 0.000013909 46 8 -0.000018651 -0.000169094 -0.000480340 47 1 -0.000587206 -0.000276953 0.000077771 48 8 -0.000593107 0.000507933 0.000097822 49 1 -0.000087056 0.000126791 0.000093193 50 1 0.000150453 0.000105321 0.000025575 51 8 0.000203387 -0.000207390 0.000130639 52 1 -0.000017694 0.000341662 -0.000008414 53 1 -0.000051508 -0.000158258 0.000026020 54 1 0.000007448 0.000051085 -0.000124510 55 1 -0.000036057 -0.000124040 -0.000043120 56 8 -0.000240288 0.000664354 -0.001120143 57 1 -0.000008691 -0.000262035 -0.000115251 58 1 -0.000052046 0.000265519 0.000330737 59 1 0.000054887 0.000018625 0.000320258 60 1 0.000434632 -0.000095552 -0.001597476 61 1 0.000536516 0.000580557 0.001698911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394065 RMS 0.000686290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004819048 RMS 0.000774905 Search for a local minimum. Step number 23 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 23 ITU= 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00154 0.00232 0.00236 0.00237 Eigenvalues --- 0.00238 0.00246 0.00294 0.00308 0.00351 Eigenvalues --- 0.00366 0.00416 0.00499 0.00540 0.00595 Eigenvalues --- 0.00659 0.00999 0.01089 0.01277 0.01342 Eigenvalues --- 0.01349 0.01544 0.01557 0.01661 0.01727 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01774 0.01845 0.01948 0.02113 Eigenvalues --- 0.03155 0.03276 0.03353 0.03826 0.04070 Eigenvalues --- 0.04202 0.04289 0.04675 0.04821 0.04939 Eigenvalues --- 0.04959 0.05201 0.05296 0.05367 0.05418 Eigenvalues --- 0.05473 0.05544 0.05562 0.06109 0.06400 Eigenvalues --- 0.06976 0.07106 0.07447 0.07685 0.08619 Eigenvalues --- 0.08786 0.09261 0.09381 0.12349 0.12528 Eigenvalues --- 0.12889 0.15166 0.15540 0.15748 0.15768 Eigenvalues --- 0.15918 0.15979 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16010 0.16026 0.16106 Eigenvalues --- 0.16203 0.16371 0.16801 0.16944 0.17290 Eigenvalues --- 0.18039 0.18803 0.19516 0.19533 0.21574 Eigenvalues --- 0.21828 0.21986 0.22047 0.22219 0.22481 Eigenvalues --- 0.23019 0.23541 0.23982 0.24059 0.24629 Eigenvalues --- 0.24785 0.24998 0.25021 0.25177 0.25803 Eigenvalues --- 0.25931 0.26441 0.26791 0.27420 0.28085 Eigenvalues --- 0.28212 0.28326 0.28437 0.28457 0.28507 Eigenvalues --- 0.28531 0.28669 0.28727 0.29267 0.29875 Eigenvalues --- 0.30315 0.30691 0.31330 0.32343 0.32411 Eigenvalues --- 0.32979 0.33786 0.34102 0.34258 0.34645 Eigenvalues --- 0.34656 0.34695 0.34767 0.34780 0.34803 Eigenvalues --- 0.34810 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34820 0.34824 0.34829 0.34856 Eigenvalues --- 0.34896 0.34946 0.36865 0.38302 0.38412 Eigenvalues --- 0.38659 0.39758 0.39866 0.39906 0.40338 Eigenvalues --- 0.40599 0.41506 0.41743 0.41750 0.41785 Eigenvalues --- 0.41861 0.42392 0.46474 0.49104 0.53402 Eigenvalues --- 0.64673 0.75480 RFO step: Lambda=-1.59431284D-03 EMin= 1.19951451D-03 Quartic linear search produced a step of -0.02453. Iteration 1 RMS(Cart)= 0.09867313 RMS(Int)= 0.00166146 Iteration 2 RMS(Cart)= 0.00354563 RMS(Int)= 0.00004039 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00004035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90520 0.00028 -0.00004 0.00272 0.00268 2.90788 R2 2.91463 -0.00012 0.00002 -0.00008 -0.00007 2.91456 R3 2.87956 -0.00036 0.00003 0.00395 0.00398 2.88354 R4 2.07186 -0.00176 0.00001 -0.00598 -0.00597 2.06589 R5 2.07070 0.00003 0.00000 -0.00065 -0.00065 2.07006 R6 2.06551 0.00037 -0.00001 0.00094 0.00094 2.06645 R7 2.07086 -0.00001 0.00001 0.00004 0.00005 2.07091 R8 2.07227 -0.00017 -0.00002 -0.00070 -0.00073 2.07154 R9 2.07108 -0.00002 0.00001 -0.00041 -0.00041 2.07067 R10 2.06962 0.00004 0.00000 0.00026 0.00026 2.06988 R11 2.66948 0.00281 0.00000 0.00992 0.00989 2.67937 R12 2.53087 -0.00073 0.00000 0.00074 0.00074 2.53161 R13 2.67722 0.00090 0.00002 -0.00136 -0.00137 2.67585 R14 2.79691 0.00179 0.00006 0.00696 0.00702 2.80393 R15 2.53534 -0.00077 -0.00006 -0.00235 -0.00240 2.53293 R16 2.81848 -0.00005 -0.00001 -0.00013 -0.00014 2.81834 R17 2.52422 -0.00039 -0.00004 -0.00250 -0.00251 2.52170 R18 2.52610 -0.00261 0.00000 -0.00620 -0.00618 2.51992 R19 2.64737 0.00056 -0.00009 0.00626 0.00617 2.65354 R20 2.78100 -0.00009 -0.00001 0.00150 0.00149 2.78249 R21 3.27749 0.00272 -0.00005 0.01048 0.01043 3.28792 R22 2.05998 0.00108 -0.00003 0.00335 0.00333 2.06331 R23 2.05616 -0.00008 0.00003 -0.00193 -0.00191 2.05425 R24 2.06923 -0.00022 0.00000 0.00001 0.00001 2.06924 R25 3.39895 0.00019 0.00001 -0.00028 -0.00027 3.39867 R26 2.75774 0.00295 0.00010 0.00698 0.00708 2.76482 R27 2.76581 0.00173 0.00012 0.00270 0.00282 2.76862 R28 2.06561 -0.00013 0.00000 -0.00065 -0.00064 2.06496 R29 2.06126 0.00025 0.00000 0.00091 0.00090 2.06217 R30 2.05744 -0.00055 0.00001 -0.00074 -0.00073 2.05671 R31 2.65149 -0.00009 0.00000 -0.00076 -0.00076 2.65073 R32 2.65033 0.00061 -0.00001 0.00061 0.00061 2.65093 R33 2.63285 -0.00002 -0.00001 0.00003 0.00003 2.63288 R34 2.05145 -0.00013 0.00000 -0.00018 -0.00017 2.05128 R35 2.62623 0.00011 -0.00001 0.00034 0.00033 2.62656 R36 2.05029 0.00000 0.00000 0.00001 0.00001 2.05030 R37 2.62778 -0.00010 0.00000 -0.00085 -0.00086 2.62692 R38 2.54760 0.00005 0.00000 0.00030 0.00030 2.54790 R39 2.63052 -0.00004 0.00000 0.00065 0.00065 2.63118 R40 2.04998 -0.00007 0.00000 -0.00011 -0.00011 2.04987 R41 2.05024 -0.00036 0.00000 -0.00025 -0.00024 2.04999 R42 2.52833 0.00021 -0.00001 0.00037 0.00036 2.52869 R43 2.06160 -0.00094 0.00002 -0.00435 -0.00433 2.05727 R44 2.84445 -0.00054 0.00007 -0.00165 -0.00158 2.84287 R45 2.05688 -0.00006 0.00000 0.00042 0.00041 2.05729 R46 2.91587 -0.00028 -0.00002 -0.00024 -0.00027 2.91560 R47 2.70220 0.00124 -0.00001 0.00437 0.00436 2.70655 R48 2.08391 0.00023 0.00001 0.00059 0.00060 2.08450 R49 2.89560 -0.00013 0.00000 -0.00063 -0.00063 2.89497 R50 2.07094 0.00003 0.00000 -0.00014 -0.00014 2.07080 R51 2.07394 -0.00001 0.00000 -0.00022 -0.00022 2.07372 R52 2.91480 -0.00037 -0.00001 -0.00130 -0.00130 2.91350 R53 2.67648 -0.00007 -0.00001 0.00057 0.00056 2.67704 R54 2.08891 -0.00007 0.00000 -0.00046 -0.00046 2.08844 R55 2.85680 0.00052 0.00001 0.00124 0.00125 2.85805 R56 2.07636 0.00005 0.00000 0.00015 0.00015 2.07651 R57 2.06990 0.00006 0.00000 0.00015 0.00016 2.07006 R58 2.54740 0.00038 -0.00002 0.00108 0.00106 2.54847 R59 2.30208 -0.00059 -0.00002 -0.00128 -0.00130 2.30078 R60 1.84526 0.00046 0.00000 0.00049 0.00049 1.84575 R61 1.84297 -0.00016 -0.00001 -0.00043 -0.00044 1.84254 R62 1.83153 0.00018 -0.00001 0.00005 0.00004 1.83158 A1 1.93821 0.00047 -0.00002 -0.00409 -0.00411 1.93410 A2 1.95123 -0.00079 0.00012 0.00272 0.00281 1.95403 A3 1.87793 0.00005 0.00004 0.00340 0.00340 1.88132 A4 1.91714 -0.00008 -0.00002 -0.00580 -0.00582 1.91132 A5 1.89280 -0.00025 -0.00004 -0.00426 -0.00429 1.88852 A6 1.88442 0.00062 -0.00008 0.00841 0.00831 1.89273 A7 1.94182 0.00010 -0.00003 0.00445 0.00441 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-1.19617 0.00009 -0.00001 0.00571 0.00570 -1.19047 D121 2.96622 0.00004 0.00001 0.00486 0.00487 2.97109 D122 0.90163 0.00002 -0.00002 0.00474 0.00472 0.90635 D123 2.96876 0.00005 -0.00001 0.00498 0.00497 2.97373 D124 0.84796 0.00000 0.00001 0.00413 0.00414 0.85211 D125 -1.21662 -0.00002 -0.00002 0.00401 0.00399 -1.21263 D126 0.95632 0.00005 0.00000 0.00464 0.00463 0.96096 D127 -1.16447 0.00000 0.00002 0.00379 0.00381 -1.16067 D128 3.05413 -0.00002 -0.00002 0.00366 0.00365 3.05778 D129 3.13687 -0.00002 -0.00011 -0.02242 -0.02253 3.11434 D130 -1.07621 0.00009 -0.00005 -0.02064 -0.02069 -1.09689 D131 0.98956 -0.00008 -0.00007 -0.02326 -0.02332 0.96624 D132 -1.06612 -0.00006 -0.00013 -0.02256 -0.02270 -1.08882 D133 1.00398 0.00006 -0.00007 -0.02078 -0.02085 0.98313 D134 3.06976 -0.00012 -0.00009 -0.02340 -0.02349 3.04627 D135 1.03045 -0.00003 -0.00010 -0.02164 -0.02175 1.00871 D136 3.10056 0.00009 -0.00005 -0.01985 -0.01990 3.08066 D137 -1.11686 -0.00008 -0.00006 -0.02247 -0.02254 -1.13939 D138 -3.12962 -0.00020 -0.00030 0.00152 0.00122 -3.12840 D139 1.00821 0.00020 -0.00029 0.00394 0.00364 1.01185 D140 -1.07249 0.00005 -0.00029 0.00242 0.00213 -1.07036 D141 -2.77055 0.00000 -0.00015 -0.02182 -0.02197 -2.79252 D142 0.38005 0.00008 -0.00011 -0.01571 -0.01582 0.36423 D143 1.42941 -0.00016 -0.00020 -0.02452 -0.02472 1.40469 D144 -1.70318 -0.00008 -0.00016 -0.01840 -0.01857 -1.72174 D145 -0.58360 -0.00008 -0.00017 -0.02218 -0.02236 -0.60596 D146 2.56700 0.00000 -0.00014 -0.01607 -0.01620 2.55079 D147 -3.11911 0.00031 -0.00060 0.04841 0.04781 -3.07130 D148 0.01380 0.00024 -0.00063 0.04254 0.04192 0.05572 Item Value Threshold Converged? Maximum Force 0.004819 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.395725 0.001800 NO RMS Displacement 0.098786 0.001200 NO Predicted change in Energy=-9.331219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.246212 -3.247976 -0.379754 2 6 0 -0.602114 -4.317019 0.668259 3 1 0 -0.430448 -3.953408 1.687218 4 1 0 -1.652613 -4.609201 0.585447 5 1 0 0.020405 -5.206314 0.518008 6 6 0 -0.437589 -3.796118 -1.808622 7 1 0 -0.132942 -3.067157 -2.568547 8 1 0 0.158689 -4.704491 -1.949985 9 1 0 -1.490491 -4.043266 -1.982038 10 6 0 -1.075960 -1.979339 -0.205203 11 6 0 -0.528843 -0.673432 -0.280078 12 6 0 -1.447410 0.385259 -0.078936 13 7 0 -2.735566 0.155933 0.212024 14 6 0 -3.147081 -1.113436 0.219631 15 7 0 -2.381054 -2.185741 0.015811 16 7 0 -4.495553 -1.353207 0.529282 17 6 0 -4.916790 -2.750650 0.723590 18 1 0 -4.268239 -3.205912 1.474767 19 1 0 -5.947462 -2.751022 1.069163 20 1 0 -4.837743 -3.330523 -0.201887 21 16 0 -5.701912 -0.248416 -0.063474 22 6 0 -5.595874 1.140523 1.074158 23 1 0 -6.366587 1.849303 0.761600 24 1 0 -5.796475 0.775549 2.082812 25 1 0 -4.598981 1.568462 0.986931 26 8 0 -5.346419 0.209230 -1.406897 27 8 0 -6.984753 -0.915496 0.172785 28 6 0 -1.078216 1.828759 -0.144370 29 6 0 -1.499754 2.698907 0.871867 30 6 0 -1.207338 4.060105 0.818955 31 6 0 -0.504120 4.546551 -0.276821 32 6 0 -0.083850 3.716883 -1.309983 33 6 0 -0.369001 2.356171 -1.233746 34 1 0 -0.048022 1.700801 -2.036414 35 1 0 0.454083 4.138512 -2.152319 36 9 0 -0.222738 5.863574 -0.341286 37 1 0 -1.514546 4.740504 1.606255 38 1 0 -2.050631 2.299174 1.717464 39 6 0 0.918910 -0.458595 -0.523882 40 6 0 1.735381 0.302580 0.214066 41 6 0 3.208625 0.463778 -0.044257 42 6 0 4.030268 -0.179801 1.092035 43 6 0 5.552937 -0.097088 0.945344 44 6 0 6.084262 -0.956172 -0.219424 45 6 0 7.583404 -0.840784 -0.382713 46 8 0 7.996988 -1.216200 -1.610194 47 1 0 8.972645 -1.171382 -1.601305 48 8 0 8.361923 -0.471398 0.477415 49 1 0 5.857190 -2.011125 -0.012145 50 1 0 5.608164 -0.710868 -1.174998 51 8 0 6.101291 -0.530194 2.177643 52 1 0 7.068671 -0.461731 2.076803 53 1 0 5.841254 0.953375 0.758873 54 1 0 3.770100 0.313329 2.035411 55 1 0 3.744892 -1.234824 1.190527 56 8 0 3.442400 1.873595 -0.139620 57 1 0 4.381302 2.015641 -0.333759 58 1 0 3.453036 -0.026644 -1.001606 59 1 0 1.359341 0.855482 1.073195 60 1 0 1.343906 -0.977784 -1.381207 61 1 0 0.808707 -2.991813 -0.250676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1697803 0.0543575 0.0438736 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3611.6883564475 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.36D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002829 0.000051 0.006055 Ang= 0.77 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75574512 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887668 0.001316993 -0.000451234 2 6 -0.000108958 0.000339079 -0.000223598 3 1 0.000225803 0.000100322 -0.000333329 4 1 -0.000196302 -0.000059843 -0.000257138 5 1 -0.000038808 -0.000026803 -0.000026977 6 6 -0.000022002 0.000317915 0.000085388 7 1 0.000002109 0.000032183 -0.000018970 8 1 -0.000209402 0.000105343 0.000079925 9 1 -0.000134858 -0.000011899 0.000009908 10 6 0.000262875 -0.000543151 -0.001800284 11 6 -0.000689822 -0.000616803 0.002506302 12 6 0.001506948 -0.000283280 -0.000915911 13 7 0.000356997 0.001572622 0.000017267 14 6 0.001213264 -0.001855417 0.000411495 15 7 -0.000840242 -0.000160663 -0.000154824 16 7 -0.000714057 0.000068711 -0.000575754 17 6 -0.000689393 0.001486482 0.000366073 18 1 0.000272374 0.000515160 -0.000673100 19 1 0.000892151 0.000291325 0.000330590 20 1 0.000309201 -0.000177914 0.000235973 21 16 0.000433578 0.002330259 -0.000704135 22 6 -0.000673958 -0.001106571 -0.000257137 23 1 -0.000262567 0.000122000 0.000208960 24 1 -0.000141976 0.000039096 -0.000061599 25 1 0.000138257 -0.000294897 -0.000533542 26 8 0.000126117 -0.001654888 0.000393858 27 8 -0.000756753 -0.001379774 0.001160373 28 6 -0.000795449 0.000545414 -0.000185274 29 6 -0.000047362 -0.000114158 0.000178299 30 6 -0.000025934 0.000008320 -0.000076830 31 6 0.000135174 -0.000129239 -0.000036765 32 6 -0.000154716 0.000168242 0.000427751 33 6 0.000364052 0.000469315 -0.000357374 34 1 0.000153238 -0.000011165 -0.000177465 35 1 0.000029370 -0.000092626 0.000002122 36 9 0.000075547 0.000023677 -0.000186019 37 1 0.000003785 0.000067851 -0.000030368 38 1 0.000054604 0.000209093 0.000120569 39 6 0.000820047 -0.000489770 0.000719652 40 6 0.000176685 -0.000749279 0.000620475 41 6 -0.000145065 -0.000060718 0.000052469 42 6 0.000062377 0.000523283 -0.000032285 43 6 -0.000387564 0.000741656 0.000267151 44 6 0.000326329 -0.000060878 -0.000619881 45 6 -0.000053650 -0.000227637 0.000253684 46 8 -0.000253880 -0.000380772 0.000899095 47 1 0.000085190 0.000498082 -0.000728834 48 8 0.000789623 -0.000321037 0.000397037 49 1 -0.000063124 0.000126212 0.000016501 50 1 -0.000003092 -0.000054065 -0.000062552 51 8 -0.000791251 -0.000280890 -0.000222340 52 1 0.000110840 0.000086703 -0.000275935 53 1 -0.000116876 -0.000130094 -0.000082452 54 1 0.000103568 0.000092538 -0.000082340 55 1 0.000025386 -0.000033585 0.000093321 56 8 0.000194611 0.000425352 0.000391357 57 1 -0.000136698 -0.000433484 -0.000085900 58 1 0.000055848 0.000137561 0.000061958 59 1 0.000174287 -0.000157756 0.000416759 60 1 -0.001560428 -0.000502773 0.001558334 61 1 -0.000353714 -0.000358956 -0.002052500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506302 RMS 0.000603364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006270951 RMS 0.000896683 Search for a local minimum. Step number 24 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -6.17D-05 DEPred=-9.33D-04 R= 6.61D-02 Trust test= 6.61D-02 RLast= 4.10D-01 DXMaxT set to 3.35D-01 ITU= -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00120 0.00155 0.00234 0.00236 0.00237 Eigenvalues --- 0.00238 0.00250 0.00306 0.00338 0.00355 Eigenvalues --- 0.00364 0.00440 0.00499 0.00578 0.00634 Eigenvalues --- 0.00718 0.01012 0.01107 0.01275 0.01339 Eigenvalues --- 0.01349 0.01498 0.01549 0.01682 0.01753 Eigenvalues --- 0.01763 0.01764 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01780 0.01830 0.01964 0.02147 Eigenvalues --- 0.03168 0.03249 0.03380 0.03899 0.04094 Eigenvalues --- 0.04257 0.04388 0.04681 0.04852 0.04937 Eigenvalues --- 0.04983 0.05157 0.05306 0.05379 0.05403 Eigenvalues --- 0.05451 0.05558 0.05571 0.06109 0.06398 Eigenvalues --- 0.07050 0.07098 0.07410 0.07685 0.08737 Eigenvalues --- 0.08775 0.09290 0.09344 0.12395 0.12494 Eigenvalues --- 0.12914 0.15136 0.15589 0.15627 0.15814 Eigenvalues --- 0.15925 0.15979 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16009 0.16019 0.16023 0.16100 Eigenvalues --- 0.16235 0.16436 0.16781 0.17114 0.17300 Eigenvalues --- 0.18114 0.18759 0.19524 0.19594 0.21381 Eigenvalues --- 0.21769 0.21891 0.22010 0.22184 0.22641 Eigenvalues --- 0.23031 0.23384 0.23992 0.24504 0.24762 Eigenvalues --- 0.24937 0.25000 0.25023 0.25300 0.25803 Eigenvalues --- 0.26070 0.26600 0.26806 0.27601 0.28149 Eigenvalues --- 0.28219 0.28346 0.28443 0.28481 0.28525 Eigenvalues --- 0.28532 0.28666 0.29253 0.29296 0.29916 Eigenvalues --- 0.30539 0.31131 0.31265 0.32365 0.32407 Eigenvalues --- 0.32992 0.33789 0.34223 0.34362 0.34635 Eigenvalues --- 0.34682 0.34706 0.34767 0.34780 0.34801 Eigenvalues --- 0.34808 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34818 0.34820 0.34824 0.34829 0.34874 Eigenvalues --- 0.34904 0.35109 0.37245 0.38246 0.38309 Eigenvalues --- 0.38668 0.39822 0.39865 0.39964 0.40238 Eigenvalues --- 0.41235 0.41721 0.41742 0.41784 0.41844 Eigenvalues --- 0.42069 0.42775 0.46999 0.50208 0.57248 Eigenvalues --- 0.64746 0.75482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-4.35448637D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54129 0.45871 Iteration 1 RMS(Cart)= 0.09385190 RMS(Int)= 0.00262250 Iteration 2 RMS(Cart)= 0.00468138 RMS(Int)= 0.00004369 Iteration 3 RMS(Cart)= 0.00001445 RMS(Int)= 0.00004343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90788 -0.00085 -0.00123 0.00039 -0.00084 2.90704 R2 2.91456 0.00058 0.00003 0.00035 0.00038 2.91494 R3 2.88354 -0.00246 -0.00183 -0.00486 -0.00669 2.87685 R4 2.06589 0.00176 0.00274 -0.00043 0.00231 2.06820 R5 2.07006 0.00021 0.00030 0.00003 0.00033 2.07038 R6 2.06645 -0.00031 -0.00043 0.00030 -0.00013 2.06631 R7 2.07091 0.00003 -0.00002 0.00006 0.00004 2.07095 R8 2.07154 0.00003 0.00033 0.00057 0.00090 2.07244 R9 2.07067 0.00013 0.00019 0.00003 0.00022 2.07089 R10 2.06988 -0.00006 -0.00012 -0.00002 -0.00014 2.06974 R11 2.67937 -0.00547 -0.00454 -0.00434 -0.00886 2.67051 R12 2.53161 -0.00052 -0.00034 -0.00132 -0.00170 2.52991 R13 2.67585 0.00165 0.00063 0.00259 0.00326 2.67911 R14 2.80393 -0.00119 -0.00322 0.00205 -0.00117 2.80276 R15 2.53293 0.00031 0.00110 -0.00056 0.00058 2.53351 R16 2.81834 0.00054 0.00006 0.00023 0.00030 2.81864 R17 2.52170 0.00084 0.00115 0.00079 0.00192 2.52362 R18 2.51992 0.00048 0.00283 -0.00308 -0.00030 2.51962 R19 2.65354 -0.00074 -0.00283 0.00013 -0.00270 2.65084 R20 2.78249 -0.00033 -0.00068 -0.00018 -0.00087 2.78162 R21 3.28792 -0.00224 -0.00478 0.00270 -0.00209 3.28583 R22 2.06331 -0.00056 -0.00153 0.00152 -0.00001 2.06330 R23 2.05425 0.00098 0.00087 0.00129 0.00216 2.05641 R24 2.06924 -0.00021 0.00000 -0.00105 -0.00105 2.06818 R25 3.39867 0.00011 0.00013 0.00045 0.00058 3.39925 R26 2.76482 -0.00127 -0.00325 0.00547 0.00222 2.76704 R27 2.76862 0.00022 -0.00129 0.00523 0.00394 2.77257 R28 2.06496 -0.00007 0.00030 -0.00049 -0.00020 2.06476 R29 2.06217 -0.00014 -0.00041 0.00037 -0.00004 2.06213 R30 2.05671 0.00045 0.00034 -0.00032 0.00001 2.05672 R31 2.65073 0.00001 0.00035 -0.00026 0.00009 2.65082 R32 2.65093 0.00004 -0.00028 0.00084 0.00056 2.65150 R33 2.63288 0.00011 -0.00001 0.00025 0.00024 2.63311 R34 2.05128 0.00002 0.00008 -0.00017 -0.00009 2.05119 R35 2.62656 -0.00014 -0.00015 0.00024 0.00009 2.62665 R36 2.05030 0.00001 0.00000 0.00001 0.00000 2.05030 R37 2.62692 0.00017 0.00039 0.00014 0.00054 2.62746 R38 2.54790 0.00019 -0.00014 0.00040 0.00026 2.54816 R39 2.63118 -0.00018 -0.00030 -0.00005 -0.00035 2.63083 R40 2.04987 -0.00006 0.00005 -0.00022 -0.00017 2.04970 R41 2.04999 -0.00021 0.00011 -0.00071 -0.00060 2.04939 R42 2.52869 -0.00085 -0.00017 -0.00101 -0.00117 2.52752 R43 2.05727 0.00180 0.00199 0.00088 0.00287 2.06014 R44 2.84287 -0.00026 0.00072 -0.00259 -0.00187 2.84100 R45 2.05729 0.00007 -0.00019 0.00013 -0.00006 2.05723 R46 2.91560 -0.00060 0.00012 -0.00166 -0.00154 2.91407 R47 2.70655 -0.00028 -0.00200 0.00241 0.00041 2.70696 R48 2.08450 0.00002 -0.00027 0.00046 0.00018 2.08469 R49 2.89497 0.00033 0.00029 0.00034 0.00063 2.89560 R50 2.07080 0.00009 0.00006 0.00030 0.00036 2.07116 R51 2.07372 0.00010 0.00010 0.00012 0.00022 2.07394 R52 2.91350 -0.00078 0.00060 -0.00183 -0.00124 2.91226 R53 2.67704 -0.00001 -0.00026 -0.00015 -0.00041 2.67663 R54 2.08844 0.00004 0.00021 -0.00002 0.00019 2.08864 R55 2.85805 -0.00063 -0.00057 0.00066 0.00009 2.85814 R56 2.07651 -0.00003 -0.00007 0.00003 -0.00004 2.07647 R57 2.07006 -0.00005 -0.00007 0.00004 -0.00003 2.07003 R58 2.54847 0.00022 -0.00049 0.00106 0.00057 2.54904 R59 2.30078 0.00015 0.00060 0.00005 0.00064 2.30143 R60 1.84575 0.00004 -0.00022 0.00097 0.00074 1.84649 R61 1.84254 0.00003 0.00020 -0.00028 -0.00008 1.84246 R62 1.83158 0.00031 -0.00002 0.00081 0.00079 1.83236 A1 1.93410 0.00027 0.00189 0.00165 0.00354 1.93763 A2 1.95403 -0.00013 -0.00129 -0.00328 -0.00456 1.94947 A3 1.88132 0.00022 -0.00156 0.00143 -0.00014 1.88118 A4 1.91132 0.00015 0.00267 -0.00065 0.00203 1.91335 A5 1.88852 0.00004 0.00197 0.00197 0.00393 1.89244 A6 1.89273 -0.00057 -0.00381 -0.00097 -0.00478 1.88795 A7 1.94623 -0.00042 -0.00202 0.00005 -0.00197 1.94425 A8 1.93504 -0.00011 -0.00141 0.00014 -0.00126 1.93377 A9 1.91666 0.00008 0.00228 -0.00110 0.00118 1.91784 A10 1.88565 0.00019 0.00006 0.00012 0.00019 1.88584 A11 1.88376 0.00021 0.00050 0.00113 0.00162 1.88538 A12 1.89494 0.00007 0.00066 -0.00030 0.00035 1.89530 A13 1.95133 -0.00009 0.00086 -0.00142 -0.00056 1.95077 A14 1.92477 0.00028 0.00138 -0.00008 0.00130 1.92607 A15 1.92426 0.00013 -0.00074 0.00149 0.00075 1.92500 A16 1.88662 -0.00011 0.00011 -0.00070 -0.00059 1.88603 A17 1.88329 -0.00005 -0.00118 0.00089 -0.00030 1.88299 A18 1.89190 -0.00017 -0.00050 -0.00016 -0.00067 1.89124 A19 2.15302 -0.00567 -0.00963 -0.00221 -0.01186 2.14115 A20 2.00481 0.00376 0.00609 0.00016 0.00623 2.01104 A21 2.12531 0.00190 0.00351 0.00197 0.00549 2.13080 A22 2.01618 0.00114 0.00164 -0.00022 0.00153 2.01771 A23 2.11594 -0.00627 -0.01209 -0.00397 -0.01612 2.09982 A24 2.15082 0.00513 0.01038 0.00434 0.01467 2.16549 A25 2.12510 -0.00180 -0.00365 -0.00014 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A81 1.95273 -0.00019 0.00001 0.00087 0.00089 1.95361 A82 1.91318 0.00021 -0.00040 0.00154 0.00114 1.91432 A83 1.92163 0.00001 0.00077 -0.00056 0.00021 1.92184 A84 2.02225 0.00040 0.00062 0.00085 0.00147 2.02372 A85 1.89639 -0.00030 -0.00008 -0.00026 -0.00035 1.89605 A86 1.90567 -0.00001 -0.00069 -0.00005 -0.00073 1.90493 A87 1.86933 -0.00004 -0.00084 0.00121 0.00036 1.86969 A88 1.89545 -0.00014 0.00119 -0.00251 -0.00133 1.89413 A89 1.86882 0.00007 -0.00027 0.00083 0.00056 1.86938 A90 1.96578 0.00064 0.00146 -0.00014 0.00132 1.96710 A91 1.85974 0.00032 -0.00022 0.00017 -0.00005 1.85969 A92 1.90369 -0.00008 -0.00033 0.00247 0.00214 1.90583 A93 1.93203 -0.00080 -0.00090 -0.00083 -0.00173 1.93030 A94 1.88837 -0.00001 -0.00020 0.00050 0.00029 1.88865 A95 1.91388 -0.00008 0.00019 -0.00222 -0.00203 1.91185 A96 1.96130 -0.00150 -0.00154 -0.00035 -0.00190 1.95940 A97 1.89783 0.00049 -0.00045 0.00118 0.00073 1.89856 A98 1.96543 0.00036 0.00093 -0.00130 -0.00037 1.96506 A99 1.87386 0.00013 0.00031 -0.00029 0.00002 1.87388 A100 1.89604 0.00079 0.00008 0.00144 0.00152 1.89756 A101 1.86474 -0.00022 0.00075 -0.00066 0.00009 1.86483 A102 1.96169 0.00046 -0.00010 0.00165 0.00155 1.96324 A103 2.19037 -0.00120 -0.00078 -0.00048 -0.00126 2.18911 A104 2.13102 0.00074 0.00091 -0.00117 -0.00026 2.13076 A105 1.86010 0.00001 -0.00114 0.00207 0.00093 1.86103 A106 1.84691 -0.00015 0.00128 -0.00266 -0.00138 1.84552 A107 1.89200 -0.00033 0.00036 -0.00118 -0.00082 1.89118 D1 3.10031 0.00012 0.00514 0.00956 0.01471 3.11502 D2 -1.08097 0.00000 0.00292 0.00984 0.01276 -1.06820 D3 1.01308 0.00007 0.00432 0.00884 0.01316 1.02625 D4 -1.04340 0.00042 0.00904 0.00759 0.01663 -1.02676 D5 1.05852 0.00030 0.00682 0.00787 0.01469 1.07321 D6 -3.13062 0.00037 0.00822 0.00687 0.01509 -3.11553 D7 1.03681 -0.00022 0.00263 0.00537 0.00800 1.04482 D8 3.13873 -0.00034 0.00041 0.00565 0.00606 -3.13840 D9 -1.05041 -0.00027 0.00180 0.00465 0.00646 -1.04395 D10 -3.08368 -0.00014 -0.00179 -0.00442 -0.00622 -3.08990 D11 -0.98412 -0.00015 -0.00014 -0.00630 -0.00645 -0.99057 D12 1.10449 -0.00010 -0.00036 -0.00561 -0.00597 1.09852 D13 1.03539 -0.00026 -0.00333 -0.00093 -0.00427 1.03113 D14 3.13495 -0.00028 -0.00169 -0.00281 -0.00450 3.13045 D15 -1.05962 -0.00023 -0.00190 -0.00212 -0.00402 -1.06364 D16 -1.02457 0.00031 -0.00140 -0.00054 -0.00194 -1.02651 D17 1.07499 0.00030 0.00025 -0.00242 -0.00217 1.07282 D18 -3.11958 0.00035 0.00003 -0.00173 -0.00170 -3.12127 D19 2.37781 -0.00024 -0.02985 -0.02117 -0.05103 2.32678 D20 -0.77365 -0.00054 -0.03159 -0.03012 -0.06169 -0.83534 D21 -1.75299 0.00013 -0.02640 -0.02178 -0.04821 -1.80119 D22 1.37873 -0.00017 -0.02815 -0.03073 -0.05886 1.31987 D23 0.30434 -0.00006 -0.02475 -0.02034 -0.04511 0.25923 D24 -2.84712 -0.00036 -0.02649 -0.02928 -0.05576 -2.90289 D25 -3.13051 -0.00055 -0.00854 -0.00621 -0.01470 3.13797 D26 -0.01176 -0.00041 -0.01126 0.00128 -0.01003 -0.02179 D27 0.02162 -0.00023 -0.00668 0.00334 -0.00332 0.01830 D28 3.14037 -0.00009 -0.00941 0.01084 0.00136 -3.14146 D29 3.10406 0.00041 -0.00164 0.02677 0.02518 3.12924 D30 -0.04723 0.00006 -0.00347 0.01796 0.01448 -0.03275 D31 0.04193 0.00011 0.01012 -0.02667 -0.01652 0.02541 D32 -3.11944 0.00048 0.01096 0.02695 0.03796 -3.08148 D33 -3.07632 0.00013 0.01333 -0.03420 -0.02094 -3.09725 D34 0.04551 0.00050 0.01417 0.01942 0.03354 0.07905 D35 -2.23340 0.00020 -0.03922 0.00454 -0.03464 -2.26805 D36 0.90189 -0.00057 -0.05093 -0.00172 -0.05268 0.84920 D37 0.88355 0.00028 -0.04235 0.01255 -0.02978 0.85377 D38 -2.26435 -0.00049 -0.05407 0.00629 -0.04782 -2.31216 D39 -0.07546 0.00025 -0.00317 0.02719 0.02394 -0.05152 D40 3.08416 -0.00012 -0.00399 -0.02174 -0.02561 3.05855 D41 -2.30998 -0.00024 -0.01811 -0.01550 -0.03367 -2.34364 D42 0.88472 0.00001 -0.01176 -0.01604 -0.02785 0.85687 D43 0.81316 0.00009 -0.01736 0.03456 0.01726 0.83041 D44 -2.27533 0.00034 -0.01101 0.03403 0.02307 -2.25226 D45 0.04985 -0.00040 -0.00844 -0.00375 -0.01216 0.03769 D46 3.13767 0.00077 0.01258 -0.00302 0.00965 -3.13587 D47 0.01154 0.00025 0.01177 -0.01885 -0.00704 0.00449 D48 -3.07664 -0.00080 -0.00908 -0.01967 -0.02868 -3.10532 D49 -2.99701 -0.00114 -0.01911 -0.01465 -0.03375 -3.03075 D50 0.66131 -0.00069 -0.03032 -0.02067 -0.05098 0.61033 D51 0.09589 -0.00012 -0.00008 -0.01388 -0.01397 0.08191 D52 -2.52899 0.00034 -0.01130 -0.01990 -0.03120 -2.56019 D53 0.94003 0.00041 0.01193 -0.05174 -0.03980 0.90024 D54 3.02575 -0.00003 0.00919 -0.05146 -0.04226 2.98349 D55 -1.14718 0.00027 0.01149 -0.05239 -0.04090 -1.18808 D56 -2.70725 0.00002 0.02405 -0.04447 -0.02043 -2.72767 D57 -0.62153 -0.00041 0.02132 -0.04419 -0.02289 -0.64442 D58 1.48872 -0.00012 0.02362 -0.04512 -0.02153 1.46719 D59 -1.37959 0.00097 0.01965 -0.00246 0.01721 -1.36238 D60 0.65088 0.00068 0.01749 0.00481 0.02230 0.67318 D61 2.93565 0.00003 0.01809 -0.00208 0.01604 2.95169 D62 2.27328 0.00005 0.00580 -0.00816 -0.00237 2.27091 D63 -1.97943 -0.00024 0.00365 -0.00090 0.00272 -1.97672 D64 0.30534 -0.00089 0.00425 -0.00778 -0.00354 0.30180 D65 -3.10566 0.00022 -0.00265 0.00653 0.00387 -3.10179 D66 -1.03165 0.00010 -0.00335 0.00514 0.00179 -1.02986 D67 1.08756 0.00019 -0.00218 0.00743 0.00526 1.09282 D68 1.13357 0.00092 0.00058 0.00374 0.00433 1.13791 D69 -3.07560 0.00081 -0.00012 0.00236 0.00225 -3.07335 D70 -0.95639 0.00090 0.00105 0.00465 0.00572 -0.95067 D71 -1.16684 -0.00106 -0.00543 -0.00254 -0.00798 -1.17481 D72 0.90718 -0.00117 -0.00613 -0.00392 -0.01006 0.89712 D73 3.02639 -0.00108 -0.00496 -0.00163 -0.00660 3.01979 D74 -3.10624 0.00008 0.00730 -0.00743 -0.00013 -3.10637 D75 0.04975 -0.00002 0.00372 -0.00307 0.00065 0.05040 D76 -0.01628 -0.00012 0.00118 -0.00685 -0.00567 -0.02195 D77 3.13971 -0.00021 -0.00240 -0.00249 -0.00489 3.13482 D78 3.09052 -0.00015 -0.00754 0.00717 -0.00037 3.09015 D79 -0.03659 -0.00018 -0.00846 0.00241 -0.00605 -0.04264 D80 0.00160 0.00012 -0.00126 0.00672 0.00545 0.00705 D81 -3.12551 0.00009 -0.00219 0.00196 -0.00023 -3.12574 D82 0.01768 0.00002 -0.00064 0.00275 0.00211 0.01979 D83 -3.12480 -0.00002 -0.00149 0.00245 0.00096 -3.12384 D84 -3.13839 0.00012 0.00295 -0.00163 0.00133 -3.13706 D85 0.00232 0.00008 0.00211 -0.00193 0.00018 0.00250 D86 -0.00450 0.00007 0.00019 0.00163 0.00182 -0.00268 D87 3.13507 0.00001 0.00051 -0.00119 -0.00067 3.13440 D88 3.13796 0.00011 0.00101 0.00193 0.00294 3.14090 D89 -0.00566 0.00005 0.00134 -0.00089 0.00046 -0.00520 D90 -0.00974 -0.00007 -0.00027 -0.00175 -0.00201 -0.01175 D91 3.13096 -0.00002 -0.00036 0.00148 0.00112 3.13208 D92 3.13388 0.00000 -0.00059 0.00107 0.00047 3.13435 D93 -0.00861 0.00004 -0.00068 0.00429 0.00361 -0.00500 D94 0.01112 -0.00003 0.00082 -0.00252 -0.00170 0.00941 D95 3.13830 0.00000 0.00173 0.00223 0.00396 -3.14093 D96 -3.12957 -0.00007 0.00091 -0.00581 -0.00490 -3.13447 D97 -0.00239 -0.00005 0.00182 -0.00106 0.00076 -0.00163 D98 3.10989 -0.00008 -0.01223 0.01666 0.00446 3.11435 D99 -0.02272 -0.00019 -0.00228 -0.00324 -0.00549 -0.02821 D100 -0.02531 0.00070 -0.00019 0.02299 0.02277 -0.00253 D101 3.12527 0.00059 0.00976 0.00309 0.01282 3.13809 D102 -1.96384 -0.00033 0.04289 -0.13318 -0.09029 -2.05414 D103 2.19954 -0.00011 0.04476 -0.13580 -0.09104 2.10850 D104 0.13490 -0.00013 0.04371 -0.13478 -0.09108 0.04382 D105 1.16925 -0.00023 0.03352 -0.11440 -0.08088 1.08837 D106 -0.95055 -0.00001 0.03539 -0.11702 -0.08163 -1.03218 D107 -3.01519 -0.00003 0.03433 -0.11600 -0.08167 -3.09685 D108 3.13216 0.00005 0.01518 -0.03370 -0.01853 3.11364 D109 -1.04657 0.00004 0.01444 -0.03176 -0.01732 -1.06389 D110 0.98610 -0.00004 0.01370 -0.03095 -0.01725 0.96885 D111 -1.09244 -0.00002 0.01171 -0.02940 -0.01769 -1.11013 D112 1.01201 -0.00003 0.01098 -0.02745 -0.01648 0.99553 D113 3.04468 -0.00012 0.01024 -0.02664 -0.01641 3.02827 D114 1.04446 0.00001 0.01242 -0.02844 -0.01601 1.02845 D115 -3.13428 0.00000 0.01169 -0.02649 -0.01480 3.13410 D116 -1.10161 -0.00009 0.01095 -0.02568 -0.01473 -1.11634 D117 -3.11164 -0.00021 0.00654 -0.05628 -0.04974 3.12180 D118 1.06721 -0.00008 0.00898 -0.05771 -0.04873 1.01848 D119 -1.06486 -0.00022 0.00893 -0.05988 -0.05095 -1.11581 D120 -1.19047 -0.00041 -0.00262 0.00346 0.00085 -1.18962 D121 2.97109 -0.00003 -0.00224 0.00446 0.00222 2.97332 D122 0.90635 -0.00007 -0.00216 0.00569 0.00353 0.90988 D123 2.97373 -0.00026 -0.00228 0.00234 0.00005 2.97378 D124 0.85211 0.00013 -0.00190 0.00333 0.00143 0.85354 D125 -1.21263 0.00009 -0.00183 0.00456 0.00273 -1.20990 D126 0.96096 -0.00025 -0.00213 0.00200 -0.00013 0.96083 D127 -1.16067 0.00013 -0.00175 0.00300 0.00125 -1.15942 D128 3.05778 0.00010 -0.00167 0.00423 0.00255 3.06033 D129 3.11434 0.00047 0.01034 0.01991 0.03025 -3.13859 D130 -1.09689 0.00004 0.00949 0.02011 0.02960 -1.06729 D131 0.96624 0.00030 0.01070 0.01927 0.02997 0.99621 D132 -1.08882 0.00076 0.01041 0.01947 0.02988 -1.05893 D133 0.98313 0.00033 0.00956 0.01967 0.02923 1.01237 D134 3.04627 0.00058 0.01077 0.01883 0.02960 3.07587 D135 1.00871 0.00017 0.00997 0.01656 0.02654 1.03525 D136 3.08066 -0.00026 0.00913 0.01676 0.02589 3.10655 D137 -1.13939 0.00000 0.01034 0.01592 0.02626 -1.11314 D138 -3.12840 0.00034 -0.00056 -0.00764 -0.00820 -3.13659 D139 1.01185 -0.00018 -0.00167 -0.00709 -0.00876 1.00310 D140 -1.07036 0.00038 -0.00098 -0.00578 -0.00676 -1.07712 D141 -2.79252 0.00005 0.01008 -0.02275 -0.01267 -2.80519 D142 0.36423 -0.00007 0.00726 -0.02246 -0.01520 0.34903 D143 1.40469 0.00025 0.01134 -0.02380 -0.01247 1.39223 D144 -1.72174 0.00013 0.00852 -0.02352 -0.01500 -1.73674 D145 -0.60596 0.00005 0.01026 -0.02361 -0.01335 -0.61931 D146 2.55079 -0.00007 0.00743 -0.02332 -0.01589 2.53491 D147 -3.07130 -0.00083 -0.02193 -0.04923 -0.07116 3.14072 D148 0.05572 -0.00074 -0.01923 -0.04950 -0.06873 -0.01301 Item Value Threshold Converged? Maximum Force 0.006271 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.426045 0.001800 NO RMS Displacement 0.094705 0.001200 NO Predicted change in Energy=-5.814682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.202342 -3.223238 -0.427083 2 6 0 -0.463781 -4.288870 0.651139 3 1 0 -0.252819 -3.902520 1.654417 4 1 0 -1.506263 -4.617925 0.627069 5 1 0 0.181086 -5.158278 0.480041 6 6 0 -0.465623 -3.787796 -1.838225 7 1 0 -0.232981 -3.054359 -2.619680 8 1 0 0.149328 -4.677745 -2.013596 9 1 0 -1.518652 -4.069735 -1.944216 10 6 0 -1.052393 -1.979613 -0.207069 11 6 0 -0.521339 -0.671513 -0.269657 12 6 0 -1.448322 0.377485 -0.045489 13 7 0 -2.734990 0.127693 0.236471 14 6 0 -3.128743 -1.148380 0.239720 15 7 0 -2.350294 -2.209761 0.027015 16 7 0 -4.477264 -1.405255 0.528241 17 6 0 -4.899811 -2.807394 0.677095 18 1 0 -4.231998 -3.293637 1.391050 19 1 0 -5.920738 -2.818264 1.053637 20 1 0 -4.849382 -3.346387 -0.274079 21 16 0 -5.688996 -0.282984 -0.015446 22 6 0 -5.575467 1.064006 1.171327 23 1 0 -6.353554 1.777075 0.888585 24 1 0 -5.765780 0.663384 2.168355 25 1 0 -4.582462 1.502242 1.091058 26 8 0 -5.344856 0.216359 -1.348215 27 8 0 -6.962018 -0.976179 0.211506 28 6 0 -1.110609 1.827249 -0.139709 29 6 0 -1.546953 2.704403 0.864247 30 6 0 -1.285975 4.071001 0.787997 31 6 0 -0.601397 4.555893 -0.320260 32 6 0 -0.171258 3.719503 -1.344283 33 6 0 -0.424659 2.354230 -1.244467 34 1 0 -0.092324 1.694065 -2.038103 35 1 0 0.352201 4.139508 -2.196376 36 9 0 -0.351220 5.878024 -0.407645 37 1 0 -1.604147 4.756883 1.566131 38 1 0 -2.083943 2.306046 1.719314 39 6 0 0.923362 -0.461893 -0.531669 40 6 0 1.748817 0.313876 0.179473 41 6 0 3.216612 0.467602 -0.107117 42 6 0 4.053048 -0.037462 1.085874 43 6 0 5.574219 0.025667 0.912784 44 6 0 6.093745 -0.963650 -0.148510 45 6 0 7.596224 -0.895978 -0.308250 46 8 0 8.014924 -1.422246 -1.477543 47 1 0 8.987959 -1.334078 -1.491381 48 8 0 8.373264 -0.438245 0.510211 49 1 0 5.843278 -1.985678 0.167932 50 1 0 5.628755 -0.811847 -1.128648 51 8 0 6.136878 -0.262390 2.180326 52 1 0 7.102968 -0.214559 2.057916 53 1 0 5.862731 1.046850 0.603683 54 1 0 3.803391 0.563265 1.967940 55 1 0 3.770376 -1.073846 1.310537 56 8 0 3.429407 1.861833 -0.357692 57 1 0 4.373581 2.000612 -0.529414 58 1 0 3.460401 -0.121202 -1.007593 59 1 0 1.382625 0.890202 1.027346 60 1 0 1.343386 -1.014315 -1.372444 61 1 0 0.850821 -2.932786 -0.361578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1691643 0.0543201 0.0437879 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3611.0615172256 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005758 -0.000828 -0.003948 Ang= 0.81 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75613955 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463512 -0.000176483 0.000254607 2 6 -0.000226455 0.000194853 -0.000039516 3 1 0.000059798 -0.000018694 -0.000140239 4 1 -0.000022198 0.000033442 -0.000070763 5 1 0.000088149 -0.000078971 0.000105856 6 6 -0.000156161 0.000129097 -0.000044998 7 1 0.000117058 -0.000192592 0.000118253 8 1 -0.000117361 0.000002917 0.000024139 9 1 0.000013277 -0.000062795 -0.000129111 10 6 -0.000353776 -0.000124957 -0.000327854 11 6 -0.000017014 -0.000726203 -0.000475288 12 6 -0.001935645 0.003214759 0.000383444 13 7 0.000787333 -0.000624879 -0.000405106 14 6 0.001260727 -0.000283526 0.000609450 15 7 -0.000925087 0.000136649 0.000416613 16 7 0.000041211 -0.000985903 -0.001265290 17 6 0.000235274 0.000569582 0.000088355 18 1 0.000049115 0.000726692 -0.000544934 19 1 -0.000133135 0.000218654 0.000086704 20 1 -0.000024661 -0.000284333 0.000784123 21 16 -0.001348328 0.001564488 0.002135753 22 6 -0.000233864 0.000115280 -0.000092692 23 1 0.000150211 0.000024188 -0.000195686 24 1 -0.000247832 0.000121653 0.000154422 25 1 -0.000169933 -0.000074352 -0.000198625 26 8 0.002250523 -0.002071652 0.000809482 27 8 -0.000932193 -0.000320437 -0.002081353 28 6 0.000154459 -0.000726024 -0.000385764 29 6 -0.000130335 -0.000284642 -0.000281970 30 6 0.000031438 0.000074154 0.000067406 31 6 0.000038414 0.000152352 0.000126916 32 6 0.000242479 -0.000022089 0.000084500 33 6 0.000033436 -0.000454022 0.000046798 34 1 -0.000002030 0.000004622 -0.000038156 35 1 -0.000007631 0.000022451 0.000059765 36 9 0.000007176 -0.000097816 -0.000064386 37 1 0.000014350 0.000065124 -0.000021015 38 1 0.000083246 0.000051827 0.000064427 39 6 0.001036933 0.000233866 0.000335582 40 6 0.000412310 -0.000206023 -0.000408491 41 6 0.000012237 -0.000377169 -0.000173524 42 6 -0.000412580 0.000443317 -0.000059733 43 6 0.000124744 -0.000240353 0.000244691 44 6 -0.000032308 -0.000275406 0.000225375 45 6 -0.000565074 -0.000137346 0.000386379 46 8 0.000348770 0.000743381 -0.001046588 47 1 0.000245200 -0.000525161 0.000835173 48 8 0.000007980 0.000290342 -0.000361177 49 1 -0.000005024 0.000107711 0.000075517 50 1 -0.000125583 -0.000046874 -0.000091150 51 8 0.000145194 -0.000004434 0.000250602 52 1 0.000045782 -0.000162865 -0.000338723 53 1 -0.000259269 0.000221185 -0.000134398 54 1 0.000015644 0.000103803 0.000014899 55 1 0.000056880 -0.000146341 0.000000644 56 8 -0.000037846 0.000180621 0.000219269 57 1 0.000012682 -0.000424620 -0.000010411 58 1 -0.000080845 0.000137834 -0.000174251 59 1 0.000227630 0.000131106 0.000247889 60 1 -0.000164783 0.000167274 0.000424757 61 1 -0.000146222 -0.000026259 -0.000080597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214759 RMS 0.000560229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003133160 RMS 0.000380568 Search for a local minimum. Step number 25 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -3.94D-04 DEPred=-5.81D-04 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.6308D-01 1.0563D+00 Trust test= 6.78D-01 RLast= 3.52D-01 DXMaxT set to 5.63D-01 ITU= 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00125 0.00155 0.00215 0.00235 0.00237 Eigenvalues --- 0.00238 0.00250 0.00288 0.00325 0.00349 Eigenvalues --- 0.00407 0.00457 0.00500 0.00595 0.00631 Eigenvalues --- 0.00753 0.00999 0.01182 0.01302 0.01336 Eigenvalues --- 0.01349 0.01530 0.01653 0.01740 0.01752 Eigenvalues --- 0.01764 0.01764 0.01765 0.01765 0.01767 Eigenvalues --- 0.01778 0.01785 0.01953 0.02131 0.02317 Eigenvalues --- 0.03165 0.03226 0.03381 0.03893 0.04096 Eigenvalues --- 0.04268 0.04380 0.04680 0.04837 0.04946 Eigenvalues --- 0.04986 0.05151 0.05317 0.05381 0.05415 Eigenvalues --- 0.05464 0.05550 0.05573 0.06088 0.06420 Eigenvalues --- 0.07068 0.07112 0.07425 0.07683 0.08679 Eigenvalues --- 0.08785 0.09276 0.09416 0.12453 0.12523 Eigenvalues --- 0.12933 0.15199 0.15605 0.15676 0.15824 Eigenvalues --- 0.15937 0.15982 0.15991 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16008 0.16011 0.16021 0.16048 0.16161 Eigenvalues --- 0.16280 0.16531 0.16857 0.17095 0.17236 Eigenvalues --- 0.18102 0.18755 0.19567 0.19608 0.21386 Eigenvalues --- 0.21753 0.21964 0.22015 0.22347 0.22633 Eigenvalues --- 0.23023 0.23448 0.24000 0.24490 0.24728 Eigenvalues --- 0.24904 0.24999 0.25025 0.25292 0.25856 Eigenvalues --- 0.26070 0.26609 0.26802 0.27600 0.28118 Eigenvalues --- 0.28191 0.28384 0.28444 0.28496 0.28520 Eigenvalues --- 0.28541 0.28711 0.29209 0.29271 0.29954 Eigenvalues --- 0.30564 0.30991 0.31364 0.32393 0.32421 Eigenvalues --- 0.33020 0.33821 0.34291 0.34474 0.34630 Eigenvalues --- 0.34678 0.34735 0.34767 0.34795 0.34799 Eigenvalues --- 0.34810 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34816 Eigenvalues --- 0.34819 0.34823 0.34829 0.34852 0.34879 Eigenvalues --- 0.34980 0.35125 0.37443 0.38306 0.38650 Eigenvalues --- 0.39238 0.39814 0.39863 0.39992 0.40639 Eigenvalues --- 0.41203 0.41712 0.41749 0.41783 0.41854 Eigenvalues --- 0.42192 0.42656 0.47214 0.50588 0.57399 Eigenvalues --- 0.64762 0.75487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.04250507D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57039 0.22553 0.20409 Iteration 1 RMS(Cart)= 0.05892688 RMS(Int)= 0.00113121 Iteration 2 RMS(Cart)= 0.00198953 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90704 -0.00021 -0.00019 -0.00056 -0.00074 2.90629 R2 2.91494 -0.00001 -0.00015 0.00106 0.00091 2.91585 R3 2.87685 0.00006 0.00206 -0.00526 -0.00320 2.87365 R4 2.06820 0.00014 0.00023 -0.00010 0.00013 2.06833 R5 2.07038 0.00011 -0.00001 0.00036 0.00036 2.07074 R6 2.06631 -0.00005 -0.00013 0.00006 -0.00007 2.06624 R7 2.07095 0.00002 -0.00003 0.00002 0.00000 2.07095 R8 2.07244 -0.00025 -0.00024 0.00063 0.00039 2.07283 R9 2.07089 0.00010 -0.00001 0.00013 0.00012 2.07101 R10 2.06974 -0.00012 0.00001 -0.00022 -0.00022 2.06952 R11 2.67051 0.00014 0.00179 -0.00501 -0.00321 2.66730 R12 2.52991 0.00046 0.00058 -0.00079 -0.00022 2.52970 R13 2.67911 -0.00032 -0.00112 0.00130 0.00018 2.67929 R14 2.80276 -0.00106 -0.00093 -0.00087 -0.00180 2.80096 R15 2.53351 -0.00015 0.00024 0.00026 0.00051 2.53402 R16 2.81864 0.00008 -0.00010 0.00093 0.00083 2.81947 R17 2.52362 0.00042 -0.00031 0.00216 0.00184 2.52547 R18 2.51962 0.00083 0.00139 -0.00124 0.00014 2.51976 R19 2.65084 -0.00059 -0.00010 -0.00006 -0.00016 2.65067 R20 2.78162 0.00012 0.00007 -0.00028 -0.00022 2.78140 R21 3.28583 -0.00092 -0.00123 -0.00053 -0.00177 3.28407 R22 2.06330 -0.00077 -0.00067 -0.00043 -0.00111 2.06219 R23 2.05641 -0.00001 -0.00054 0.00112 0.00058 2.05699 R24 2.06818 0.00024 0.00045 -0.00014 0.00031 2.06849 R25 3.39925 -0.00015 -0.00019 0.00007 -0.00013 3.39912 R26 2.76704 -0.00313 -0.00240 -0.00190 -0.00430 2.76274 R27 2.77257 -0.00227 -0.00227 -0.00067 -0.00294 2.76963 R28 2.06476 0.00014 0.00022 -0.00025 -0.00003 2.06473 R29 2.06213 -0.00018 -0.00017 0.00009 -0.00008 2.06205 R30 2.05672 0.00027 0.00014 0.00008 0.00023 2.05695 R31 2.65082 0.00012 0.00012 -0.00006 0.00005 2.65088 R32 2.65150 -0.00035 -0.00037 0.00031 -0.00006 2.65144 R33 2.63311 -0.00010 -0.00011 0.00022 0.00011 2.63322 R34 2.05119 0.00007 0.00007 -0.00005 0.00002 2.05121 R35 2.62665 -0.00015 -0.00011 0.00006 -0.00004 2.62661 R36 2.05030 0.00001 0.00000 0.00001 0.00001 2.05031 R37 2.62746 -0.00005 -0.00006 0.00009 0.00003 2.62749 R38 2.54816 0.00003 -0.00017 0.00017 0.00000 2.54816 R39 2.63083 -0.00004 0.00002 0.00008 0.00010 2.63092 R40 2.04970 -0.00002 0.00010 -0.00021 -0.00012 2.04958 R41 2.04939 -0.00001 0.00031 -0.00062 -0.00031 2.04908 R42 2.52752 0.00040 0.00043 -0.00062 -0.00019 2.52733 R43 2.06014 0.00030 -0.00035 0.00133 0.00098 2.06112 R44 2.84100 0.00049 0.00113 -0.00097 0.00015 2.84115 R45 2.05723 0.00011 -0.00006 0.00037 0.00031 2.05755 R46 2.91407 -0.00041 0.00072 -0.00223 -0.00152 2.91255 R47 2.70696 -0.00028 -0.00107 0.00128 0.00022 2.70718 R48 2.08469 0.00004 -0.00020 0.00053 0.00033 2.08502 R49 2.89560 0.00004 -0.00014 0.00041 0.00027 2.89587 R50 2.07116 -0.00002 -0.00013 0.00019 0.00006 2.07122 R51 2.07394 0.00005 -0.00005 0.00013 0.00008 2.07402 R52 2.91226 0.00012 0.00080 -0.00151 -0.00072 2.91155 R53 2.67663 0.00022 0.00006 0.00033 0.00039 2.67702 R54 2.08864 0.00022 0.00001 0.00033 0.00034 2.08897 R55 2.85814 -0.00011 -0.00029 0.00014 -0.00015 2.85799 R56 2.07647 0.00002 -0.00002 0.00005 0.00004 2.07651 R57 2.07003 -0.00002 -0.00002 0.00002 0.00001 2.07004 R58 2.54904 -0.00053 -0.00046 -0.00002 -0.00048 2.54856 R59 2.30143 0.00002 -0.00001 0.00030 0.00029 2.30171 R60 1.84649 -0.00032 -0.00042 0.00027 -0.00014 1.84635 R61 1.84246 0.00022 0.00012 -0.00001 0.00011 1.84257 R62 1.83236 0.00017 -0.00035 0.00086 0.00051 1.83287 A1 1.93763 0.00012 -0.00068 0.00284 0.00216 1.93979 A2 1.94947 -0.00026 0.00139 -0.00379 -0.00240 1.94708 A3 1.88118 0.00006 -0.00063 0.00212 0.00150 1.88268 A4 1.91335 0.00015 0.00032 -0.00141 -0.00110 1.91225 A5 1.89244 -0.00014 -0.00081 0.00089 0.00008 1.89252 A6 1.88795 0.00005 0.00036 -0.00055 -0.00019 1.88777 A7 1.94425 -0.00019 -0.00005 -0.00051 -0.00057 1.94369 A8 1.93377 -0.00011 -0.00008 -0.00016 -0.00024 1.93353 A9 1.91784 0.00029 0.00051 -0.00011 0.00040 1.91824 A10 1.88584 0.00009 -0.00005 -0.00017 -0.00023 1.88561 A11 1.88538 -0.00003 -0.00048 0.00095 0.00047 1.88585 A12 1.89530 -0.00005 0.00014 0.00005 0.00019 1.89548 A13 1.95077 -0.00010 0.00062 -0.00195 -0.00133 1.94944 A14 1.92607 0.00012 0.00005 0.00041 0.00047 1.92653 A15 1.92500 -0.00009 -0.00065 0.00102 0.00036 1.92537 A16 1.88603 -0.00002 0.00030 -0.00067 -0.00037 1.88566 A17 1.88299 0.00006 -0.00040 0.00101 0.00061 1.88360 A18 1.89124 0.00003 0.00006 0.00023 0.00029 1.89152 A19 2.14115 0.00011 0.00081 -0.00394 -0.00314 2.13802 A20 2.01104 -0.00011 0.00003 0.00164 0.00166 2.01270 A21 2.13080 0.00001 -0.00080 0.00235 0.00158 2.13238 A22 2.01771 0.00038 0.00007 0.00057 0.00069 2.01840 A23 2.09982 0.00002 0.00154 -0.00389 -0.00236 2.09746 A24 2.16549 -0.00040 -0.00169 0.00329 0.00159 2.16708 A25 2.12105 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0.00497 0.00380 -3.14129 D102 -2.05414 0.00002 0.05787 -0.05497 0.00291 -2.05123 D103 2.10850 0.00020 0.05903 -0.05641 0.00262 2.11111 D104 0.04382 0.00014 0.05857 -0.05457 0.00400 0.04782 D105 1.08837 0.00000 0.04966 -0.03900 0.01066 1.09903 D106 -1.03218 0.00018 0.05081 -0.04044 0.01037 -1.02181 D107 -3.09685 0.00011 0.05036 -0.03861 0.01175 -3.08511 D108 3.11364 -0.00002 0.01471 -0.03497 -0.02026 3.09338 D109 -1.06389 -0.00002 0.01386 -0.03512 -0.02126 -1.08515 D110 0.96885 -0.00003 0.01350 -0.03423 -0.02072 0.94813 D111 -1.11013 0.00009 0.01281 -0.03082 -0.01801 -1.12813 D112 0.99553 0.00009 0.01196 -0.03097 -0.01900 0.97652 D113 3.02827 0.00009 0.01160 -0.03007 -0.01847 3.00980 D114 1.02845 -0.00013 0.01241 -0.03292 -0.02051 1.00794 D115 3.13410 -0.00012 0.01156 -0.03307 -0.02151 3.11259 D116 -1.11634 -0.00013 0.01120 -0.03217 -0.02098 -1.13731 D117 3.12180 -0.00010 0.02428 -0.07054 -0.04626 3.07555 D118 1.01848 -0.00036 0.02493 -0.07354 -0.04861 0.96987 D119 -1.11581 -0.00010 0.02586 -0.07310 -0.04724 -1.16305 D120 -1.18962 0.00004 -0.00153 -0.00738 -0.00891 -1.19853 D121 2.97332 -0.00020 -0.00195 -0.00818 -0.01013 2.96319 D122 0.90988 -0.00017 -0.00248 -0.00697 -0.00945 0.90043 D123 2.97378 0.00017 -0.00104 -0.00562 -0.00666 2.96713 D124 0.85354 -0.00007 -0.00146 -0.00642 -0.00788 0.84566 D125 -1.20990 -0.00005 -0.00199 -0.00521 -0.00719 -1.21709 D126 0.96083 0.00017 -0.00089 -0.00624 -0.00713 0.95370 D127 -1.15942 -0.00007 -0.00131 -0.00704 -0.00835 -1.16777 D128 3.06033 -0.00004 -0.00184 -0.00583 -0.00767 3.05266 D129 -3.13859 -0.00010 -0.00840 0.02584 0.01744 -3.12115 D130 -1.06729 0.00005 -0.00849 0.02733 0.01884 -1.04846 D131 0.99621 0.00002 -0.00811 0.02699 0.01887 1.01508 D132 -1.05893 -0.00013 -0.00821 0.02642 0.01822 -1.04072 D133 1.01237 0.00002 -0.00830 0.02792 0.01961 1.03198 D134 3.07587 -0.00001 -0.00792 0.02757 0.01965 3.09552 D135 1.03525 -0.00003 -0.00696 0.02404 0.01707 1.05232 D136 3.10655 0.00012 -0.00706 0.02553 0.01847 3.12501 D137 -1.11314 0.00010 -0.00668 0.02519 0.01850 -1.09463 D138 -3.13659 0.00014 0.00327 0.02443 0.02770 -3.10889 D139 1.00310 0.00019 0.00302 0.02414 0.02716 1.03025 D140 -1.07712 0.00017 0.00247 0.02571 0.02818 -1.04893 D141 -2.80519 0.00010 0.00993 -0.00933 0.00059 -2.80460 D142 0.34903 0.00004 0.00976 -0.01536 -0.00560 0.34343 D143 1.39223 -0.00003 0.01040 -0.01161 -0.00121 1.39101 D144 -1.73674 -0.00009 0.01023 -0.01764 -0.00740 -1.74415 D145 -0.61931 0.00007 0.01030 -0.01111 -0.00081 -0.62012 D146 2.53491 0.00002 0.01013 -0.01713 -0.00700 2.52791 D147 3.14072 0.00082 0.02082 0.09206 0.11287 -3.02959 D148 -0.01301 0.00087 0.02097 0.09785 0.11882 0.10581 Item Value Threshold Converged? Maximum Force 0.003133 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.267523 0.001800 NO RMS Displacement 0.058874 0.001200 NO Predicted change in Energy=-2.305162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.133587 -3.184062 -0.397394 2 6 0 -0.368004 -4.231373 0.704179 3 1 0 -0.168913 -3.816256 1.698560 4 1 0 -1.401478 -4.587985 0.686877 5 1 0 0.299713 -5.087211 0.553554 6 6 0 -0.384384 -3.782947 -1.797139 7 1 0 -0.169582 -3.058725 -2.592463 8 1 0 0.252201 -4.660703 -1.956405 9 1 0 -1.430210 -4.092325 -1.896519 10 6 0 -1.014941 -1.960395 -0.201703 11 6 0 -0.511832 -0.643721 -0.275909 12 6 0 -1.462219 0.388686 -0.073136 13 7 0 -2.743303 0.114324 0.212660 14 6 0 -3.109624 -1.170789 0.230256 15 7 0 -2.308112 -2.217405 0.029946 16 7 0 -4.454627 -1.450607 0.513395 17 6 0 -4.859234 -2.858324 0.658259 18 1 0 -4.190228 -3.331683 1.378830 19 1 0 -5.883353 -2.883068 1.026261 20 1 0 -4.793247 -3.399925 -0.290666 21 16 0 -5.681528 -0.350965 -0.039446 22 6 0 -5.588010 1.005529 1.138112 23 1 0 -6.377168 1.704396 0.850689 24 1 0 -5.771773 0.608230 2.137650 25 1 0 -4.601642 1.458391 1.055596 26 8 0 -5.343102 0.143100 -1.373147 27 8 0 -6.941447 -1.063438 0.190851 28 6 0 -1.147344 1.845033 -0.150358 29 6 0 -1.620001 2.705540 0.851601 30 6 0 -1.383019 4.077381 0.791854 31 6 0 -0.684135 4.583949 -0.297589 32 6 0 -0.217489 3.764231 -1.319127 33 6 0 -0.447913 2.393734 -1.235883 34 1 0 -0.088533 1.747307 -2.028815 35 1 0 0.316405 4.200692 -2.156266 36 9 0 -0.455455 5.910973 -0.368087 37 1 0 -1.730902 4.750966 1.568020 38 1 0 -2.169130 2.290427 1.690856 39 6 0 0.930969 -0.410236 -0.522352 40 6 0 1.750041 0.335907 0.226677 41 6 0 3.214688 0.519332 -0.058977 42 6 0 4.064710 -0.042360 1.097495 43 6 0 5.583735 0.020822 0.905372 44 6 0 6.083713 -0.931764 -0.197549 45 6 0 7.586579 -0.882502 -0.359641 46 8 0 7.992425 -1.365982 -1.551430 47 1 0 8.968782 -1.391261 -1.524930 48 8 0 8.373110 -0.466951 0.472370 49 1 0 5.816408 -1.962079 0.075306 50 1 0 5.619280 -0.730182 -1.168942 51 8 0 6.162932 -0.313099 2.154308 52 1 0 7.126865 -0.239790 2.027117 53 1 0 5.873333 1.051044 0.628302 54 1 0 3.830362 0.521543 2.007665 55 1 0 3.780392 -1.086311 1.281591 56 8 0 3.415303 1.927027 -0.233410 57 1 0 4.363821 2.085090 -0.360158 58 1 0 3.457283 -0.015524 -0.993023 59 1 0 1.377657 0.867587 1.100831 60 1 0 1.357914 -0.921039 -1.386306 61 1 0 0.911622 -2.864384 -0.339935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1684165 0.0544179 0.0437727 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3611.2847611166 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002410 -0.000045 -0.004131 Ang= -0.55 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75608819 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011482 0.000082812 0.000842799 2 6 -0.000384430 -0.000046847 0.000119263 3 1 -0.000064058 -0.000000308 -0.000070263 4 1 -0.000004202 0.000054031 -0.000025642 5 1 0.000113483 -0.000110813 0.000137595 6 6 -0.000240611 -0.000139806 -0.000180262 7 1 0.000177097 -0.000230847 0.000244490 8 1 -0.000055665 -0.000026130 0.000019861 9 1 0.000049318 -0.000048979 -0.000117830 10 6 -0.000046627 -0.000392730 -0.000161953 11 6 0.000893373 0.000186698 -0.000723560 12 6 0.000120379 0.000134790 -0.000231263 13 7 -0.000053450 -0.000461107 0.000271617 14 6 0.000639945 0.000891233 0.000120960 15 7 -0.000269326 0.000333866 0.000643815 16 7 -0.000180442 -0.000866139 -0.001004664 17 6 0.000293377 -0.000170255 -0.000038662 18 1 -0.000048864 0.000301133 -0.000118612 19 1 -0.000384516 -0.000012017 -0.000040692 20 1 -0.000076996 -0.000148778 0.000395536 21 16 -0.000726478 -0.000405510 0.001326297 22 6 -0.000008379 0.000158202 0.000041622 23 1 0.000231051 0.000001866 -0.000255609 24 1 -0.000132959 0.000150904 0.000172027 25 1 -0.000135670 0.000134972 -0.000022540 26 8 0.000674120 -0.000100706 -0.000125948 27 8 0.000236981 0.000513676 -0.000936606 28 6 -0.000657282 -0.000046284 0.000309458 29 6 0.000125434 -0.000000578 -0.000411987 30 6 -0.000048333 -0.000007014 0.000261357 31 6 -0.000055819 0.000112580 0.000052277 32 6 0.000226799 -0.000124729 0.000000404 33 6 0.000197089 -0.000585873 0.000011367 34 1 -0.000178576 -0.000053280 0.000065311 35 1 -0.000021640 0.000067540 0.000014747 36 9 -0.000009942 -0.000029141 -0.000018984 37 1 -0.000002137 -0.000002626 -0.000020755 38 1 -0.000020673 -0.000034588 -0.000009615 39 6 -0.000305960 0.000246780 -0.000394975 40 6 0.000646926 0.000933428 -0.000448667 41 6 -0.000146692 -0.000591571 -0.000273954 42 6 -0.000206507 0.000166026 -0.000090866 43 6 0.000408819 -0.000417387 0.000160849 44 6 0.000039213 0.000140676 -0.000613643 45 6 0.000213316 0.000705115 -0.001156699 46 8 -0.000061276 -0.001836149 0.002292004 47 1 0.000226349 0.001374377 -0.001611306 48 8 -0.000592109 -0.000423565 0.000733321 49 1 -0.000220857 -0.000064624 -0.000083365 50 1 -0.000082049 0.000046430 0.000020479 51 8 0.000634531 0.000359335 -0.000048149 52 1 -0.000297773 -0.000232534 0.000462213 53 1 -0.000346174 0.000229976 -0.000253050 54 1 0.000027501 -0.000010214 0.000125799 55 1 0.000074193 -0.000103689 -0.000057460 56 8 -0.000084868 0.000022279 0.000464945 57 1 0.000105876 -0.000081484 0.000046861 58 1 -0.000026617 0.000057548 -0.000079064 59 1 0.000164961 0.000065853 0.000051426 60 1 -0.000211889 0.000338879 0.000233375 61 1 -0.000118804 -0.000004702 -0.000015429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292004 RMS 0.000430623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001907028 RMS 0.000349639 Search for a local minimum. Step number 26 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= 5.14D-05 DEPred=-2.31D-04 R=-2.23D-01 Trust test=-2.23D-01 RLast= 2.55D-01 DXMaxT set to 2.82D-01 ITU= -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00156 0.00209 0.00235 0.00238 Eigenvalues --- 0.00239 0.00250 0.00293 0.00325 0.00342 Eigenvalues --- 0.00454 0.00485 0.00513 0.00614 0.00704 Eigenvalues --- 0.00983 0.01101 0.01214 0.01321 0.01345 Eigenvalues --- 0.01394 0.01533 0.01651 0.01740 0.01761 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01774 0.01820 0.01958 0.02253 0.02555 Eigenvalues --- 0.03156 0.03243 0.03360 0.03880 0.04104 Eigenvalues --- 0.04269 0.04322 0.04685 0.04810 0.04959 Eigenvalues --- 0.04966 0.05145 0.05320 0.05387 0.05416 Eigenvalues --- 0.05470 0.05548 0.05572 0.06089 0.06416 Eigenvalues --- 0.07033 0.07096 0.07422 0.07693 0.08568 Eigenvalues --- 0.08784 0.09272 0.09467 0.12452 0.12633 Eigenvalues --- 0.13003 0.15210 0.15384 0.15659 0.15721 Eigenvalues --- 0.15843 0.15943 0.15983 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16009 0.16012 0.16025 0.16100 Eigenvalues --- 0.16183 0.16398 0.16804 0.17059 0.17262 Eigenvalues --- 0.18080 0.18729 0.19519 0.19578 0.21448 Eigenvalues --- 0.21734 0.21841 0.22000 0.22207 0.22695 Eigenvalues --- 0.23023 0.23399 0.23967 0.24351 0.24554 Eigenvalues --- 0.24939 0.24999 0.25022 0.25191 0.25773 Eigenvalues --- 0.26002 0.26759 0.26782 0.27464 0.28111 Eigenvalues --- 0.28195 0.28347 0.28411 0.28449 0.28519 Eigenvalues --- 0.28546 0.28660 0.29107 0.29289 0.30027 Eigenvalues --- 0.30478 0.30771 0.31937 0.32342 0.32455 Eigenvalues --- 0.32981 0.33755 0.34031 0.34373 0.34635 Eigenvalues --- 0.34659 0.34731 0.34766 0.34794 0.34800 Eigenvalues --- 0.34809 0.34810 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34821 0.34823 0.34829 0.34843 0.34897 Eigenvalues --- 0.34914 0.35035 0.37488 0.38306 0.38647 Eigenvalues --- 0.39248 0.39741 0.39862 0.39890 0.40386 Eigenvalues --- 0.41243 0.41589 0.41744 0.41778 0.41794 Eigenvalues --- 0.42082 0.42759 0.47635 0.51477 0.53518 Eigenvalues --- 0.64779 0.75486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.08144293D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33906 0.37447 0.06832 0.21816 Iteration 1 RMS(Cart)= 0.02237866 RMS(Int)= 0.00062615 Iteration 2 RMS(Cart)= 0.00073493 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90629 0.00005 0.00015 -0.00047 -0.00032 2.90597 R2 2.91585 -0.00025 -0.00069 0.00029 -0.00041 2.91544 R3 2.87365 0.00107 0.00316 -0.00119 0.00198 2.87563 R4 2.06833 0.00007 0.00056 0.00019 0.00075 2.06908 R5 2.07074 -0.00001 -0.00019 0.00017 -0.00002 2.07072 R6 2.06624 0.00000 -0.00012 0.00004 -0.00008 2.06616 R7 2.07095 0.00003 -0.00002 0.00011 0.00010 2.07104 R8 2.07283 -0.00038 -0.00036 -0.00069 -0.00105 2.07178 R9 2.07101 0.00006 -0.00005 0.00025 0.00020 2.07121 R10 2.06952 -0.00009 0.00013 -0.00027 -0.00014 2.06938 R11 2.66730 0.00123 0.00251 -0.00108 0.00143 2.66873 R12 2.52970 0.00074 0.00047 0.00029 0.00076 2.53046 R13 2.67929 -0.00099 -0.00076 0.00043 -0.00034 2.67896 R14 2.80096 -0.00004 -0.00001 -0.00090 -0.00091 2.80005 R15 2.53402 -0.00030 0.00002 -0.00039 -0.00037 2.53365 R16 2.81947 -0.00049 -0.00060 0.00021 -0.00039 2.81907 R17 2.52547 -0.00022 -0.00122 0.00092 -0.00030 2.52516 R18 2.51976 0.00072 0.00134 -0.00024 0.00110 2.52086 R19 2.65067 -0.00072 -0.00046 -0.00132 -0.00179 2.64889 R20 2.78140 0.00022 0.00007 -0.00005 0.00001 2.78142 R21 3.28407 0.00041 -0.00051 0.00034 -0.00016 3.28390 R22 2.06219 -0.00030 0.00001 -0.00079 -0.00078 2.06141 R23 2.05699 -0.00034 -0.00058 0.00033 -0.00025 2.05673 R24 2.06849 0.00017 0.00010 0.00025 0.00035 2.06884 R25 3.39912 -0.00010 -0.00002 -0.00004 -0.00006 3.39906 R26 2.76274 -0.00047 0.00066 -0.00381 -0.00315 2.75959 R27 2.76963 -0.00053 0.00020 -0.00243 -0.00223 2.76739 R28 2.06473 0.00017 0.00022 0.00012 0.00034 2.06507 R29 2.06205 -0.00012 -0.00013 -0.00017 -0.00030 2.06174 R30 2.05695 0.00004 0.00001 0.00005 0.00006 2.05701 R31 2.65088 0.00017 0.00011 0.00020 0.00030 2.65118 R32 2.65144 -0.00038 -0.00026 -0.00007 -0.00033 2.65112 R33 2.63322 -0.00024 -0.00015 -0.00015 -0.00030 2.63292 R34 2.05121 -0.00001 0.00005 -0.00007 -0.00002 2.05119 R35 2.62661 -0.00005 -0.00007 -0.00008 -0.00015 2.62646 R36 2.05031 0.00001 -0.00001 0.00002 0.00001 2.05032 R37 2.62749 -0.00013 0.00001 -0.00005 -0.00004 2.62745 R38 2.54816 0.00001 -0.00014 0.00039 0.00025 2.54841 R39 2.63092 -0.00001 -0.00011 -0.00010 -0.00021 2.63071 R40 2.04958 0.00004 0.00015 -0.00012 0.00003 2.04962 R41 2.04908 0.00018 0.00043 -0.00037 0.00006 2.04914 R42 2.52733 0.00019 0.00038 -0.00010 0.00028 2.52761 R43 2.06112 0.00032 -0.00052 0.00151 0.00099 2.06211 R44 2.84115 0.00049 0.00078 0.00034 0.00111 2.84227 R45 2.05755 0.00013 -0.00028 0.00040 0.00012 2.05767 R46 2.91255 0.00005 0.00150 -0.00166 -0.00016 2.91239 R47 2.70718 -0.00049 -0.00121 0.00025 -0.00096 2.70622 R48 2.08502 0.00001 -0.00040 0.00037 -0.00003 2.08499 R49 2.89587 0.00016 -0.00022 0.00036 0.00014 2.89601 R50 2.07122 -0.00002 -0.00011 0.00007 -0.00004 2.07118 R51 2.07402 -0.00003 -0.00007 0.00008 0.00001 2.07404 R52 2.91155 0.00024 0.00111 -0.00087 0.00024 2.91179 R53 2.67702 -0.00004 -0.00027 0.00035 0.00008 2.67711 R54 2.08897 0.00033 -0.00018 0.00059 0.00042 2.08939 R55 2.85799 0.00012 -0.00020 0.00025 0.00005 2.85804 R56 2.07651 -0.00006 -0.00005 0.00002 -0.00003 2.07648 R57 2.07004 0.00007 -0.00003 0.00003 0.00000 2.07003 R58 2.54856 -0.00018 -0.00008 -0.00015 -0.00023 2.54833 R59 2.30171 -0.00023 -0.00009 -0.00021 -0.00030 2.30141 R60 1.84635 -0.00028 -0.00022 0.00001 -0.00021 1.84613 R61 1.84257 0.00008 0.00004 0.00018 0.00023 1.84280 R62 1.83287 -0.00006 -0.00057 0.00064 0.00007 1.83295 A1 1.93979 -0.00028 -0.00154 0.00033 -0.00120 1.93859 A2 1.94708 0.00008 0.00228 -0.00165 0.00063 1.94771 A3 1.88268 0.00007 -0.00169 0.00140 -0.00028 1.88239 A4 1.91225 0.00027 0.00141 0.00084 0.00225 1.91451 A5 1.89252 -0.00006 -0.00024 -0.00013 -0.00036 1.89216 A6 1.88777 -0.00008 -0.00032 -0.00080 -0.00112 1.88665 A7 1.94369 -0.00015 -0.00002 -0.00124 -0.00126 1.94243 A8 1.93353 -0.00011 -0.00015 -0.00045 -0.00060 1.93293 A9 1.91824 0.00034 0.00048 0.00123 0.00172 1.91995 A10 1.88561 0.00009 0.00012 0.00010 0.00023 1.88584 A11 1.88585 -0.00009 -0.00054 0.00046 -0.00008 1.88577 A12 1.89548 -0.00008 0.00009 -0.00008 0.00001 1.89549 A13 1.94944 0.00000 0.00145 -0.00141 0.00004 1.94948 A14 1.92653 0.00004 -0.00003 0.00070 0.00067 1.92721 A15 1.92537 -0.00014 -0.00081 0.00017 -0.00064 1.92473 A16 1.88566 0.00000 0.00046 -0.00042 0.00005 1.88571 A17 1.88360 0.00004 -0.00088 0.00052 -0.00036 1.88324 A18 1.89152 0.00006 -0.00024 0.00047 0.00024 1.89176 A19 2.13802 0.00095 0.00089 0.00024 0.00113 2.13915 A20 2.01270 -0.00028 0.00002 -0.00047 -0.00046 2.01224 A21 2.13238 -0.00068 -0.00095 0.00031 -0.00062 2.13175 A22 2.01840 0.00034 -0.00011 0.00083 0.00072 2.01912 A23 2.09746 0.00146 0.00043 -0.00060 -0.00018 2.09728 A24 2.16708 -0.00180 -0.00032 -0.00027 -0.00059 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0.05036 -0.05974 -0.00938 0.96048 D119 -1.16305 -0.00009 0.05007 -0.05845 -0.00839 -1.17144 D120 -1.19853 0.00008 0.00440 -0.00999 -0.00558 -1.20412 D121 2.96319 -0.00002 0.00499 -0.01078 -0.00578 2.95740 D122 0.90043 -0.00019 0.00420 -0.01198 -0.00777 0.89266 D123 2.96713 0.00009 0.00330 -0.00817 -0.00487 2.96225 D124 0.84566 -0.00001 0.00389 -0.00896 -0.00507 0.84059 D125 -1.21709 -0.00017 0.00310 -0.01016 -0.00706 -1.22415 D126 0.95370 0.00017 0.00374 -0.00808 -0.00434 0.94936 D127 -1.16777 0.00007 0.00433 -0.00887 -0.00453 -1.17230 D128 3.05266 -0.00009 0.00354 -0.01007 -0.00652 3.04614 D129 -3.12115 -0.00028 -0.01528 -0.00605 -0.02133 3.14071 D130 -1.04846 -0.00003 -0.01642 -0.00368 -0.02010 -1.06855 D131 1.01508 -0.00008 -0.01597 -0.00421 -0.02018 0.99490 D132 -1.04072 -0.00052 -0.01565 -0.00575 -0.02140 -1.06212 D133 1.03198 -0.00028 -0.01679 -0.00338 -0.02017 1.01181 D134 3.09552 -0.00033 -0.01634 -0.00392 -0.02026 3.07526 D135 1.05232 -0.00030 -0.01414 -0.00587 -0.02002 1.03230 D136 3.12501 -0.00005 -0.01528 -0.00350 -0.01879 3.10623 D137 -1.09463 -0.00010 -0.01484 -0.00404 -0.01887 -1.11350 D138 -3.10889 -0.00032 -0.01623 0.00720 -0.00903 -3.11792 D139 1.03025 -0.00043 -0.01623 0.00711 -0.00912 1.02113 D140 -1.04893 -0.00027 -0.01716 0.00878 -0.00838 -1.05731 D141 -2.80460 -0.00008 0.00803 -0.01425 -0.00622 -2.81082 D142 0.34343 0.00001 0.01151 -0.00951 0.00199 0.34542 D143 1.39101 -0.00032 0.00976 -0.01703 -0.00727 1.38374 D144 -1.74415 -0.00023 0.01324 -0.01230 0.00094 -1.74320 D145 -0.62012 -0.00006 0.00924 -0.01601 -0.00677 -0.62689 D146 2.52791 0.00003 0.01271 -0.01127 0.00144 2.52935 D147 -3.02959 -0.00183 -0.06465 -0.02420 -0.08885 -3.11844 D148 0.10581 -0.00191 -0.06799 -0.02875 -0.09674 0.00907 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.128497 0.001800 NO RMS Displacement 0.022363 0.001200 NO Predicted change in Energy=-2.578696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.150306 -3.196726 -0.406407 2 6 0 -0.385878 -4.236097 0.702178 3 1 0 -0.178302 -3.815567 1.692530 4 1 0 -1.422165 -4.584618 0.692518 5 1 0 0.274344 -5.098257 0.554228 6 6 0 -0.405913 -3.805356 -1.800831 7 1 0 -0.190018 -3.088491 -2.601738 8 1 0 0.226468 -4.687191 -1.954961 9 1 0 -1.453326 -4.110531 -1.895551 10 6 0 -1.025229 -1.966375 -0.215694 11 6 0 -0.515261 -0.651684 -0.292556 12 6 0 -1.458865 0.386369 -0.088180 13 7 0 -2.738768 0.118882 0.208311 14 6 0 -3.113465 -1.163651 0.225585 15 7 0 -2.319770 -2.215728 0.018971 16 7 0 -4.455934 -1.434273 0.524563 17 6 0 -4.866142 -2.839070 0.681578 18 1 0 -4.206180 -3.303317 1.415663 19 1 0 -5.894137 -2.856623 1.038623 20 1 0 -4.791373 -3.395829 -0.258090 21 16 0 -5.682044 -0.334110 -0.028722 22 6 0 -5.581347 1.027296 1.142507 23 1 0 -6.369083 1.728410 0.855971 24 1 0 -5.763345 0.633212 2.143465 25 1 0 -4.593789 1.476671 1.054926 26 8 0 -5.346462 0.155218 -1.363061 27 8 0 -6.943874 -1.038954 0.207006 28 6 0 -1.133948 1.840593 -0.159537 29 6 0 -1.601194 2.700339 0.845830 30 6 0 -1.358930 4.071260 0.789962 31 6 0 -0.658736 4.578206 -0.298362 32 6 0 -0.195323 3.759125 -1.321853 33 6 0 -0.430846 2.389381 -1.242420 34 1 0 -0.073789 1.743782 -2.037121 35 1 0 0.339924 4.195687 -2.158098 36 9 0 -0.423982 5.904506 -0.364928 37 1 0 -1.703752 4.744042 1.568195 38 1 0 -2.152068 2.285148 1.683890 39 6 0 0.928033 -0.426241 -0.540701 40 6 0 1.745190 0.334270 0.196133 41 6 0 3.213335 0.505635 -0.082059 42 6 0 4.052761 -0.038100 1.090514 43 6 0 5.573494 0.021121 0.910447 44 6 0 6.083246 -0.954892 -0.167409 45 6 0 7.584446 -0.888451 -0.338790 46 8 0 7.991866 -1.406821 -1.515140 47 1 0 8.966488 -1.340824 -1.527539 48 8 0 8.369582 -0.439966 0.477046 49 1 0 5.831814 -1.980916 0.135039 50 1 0 5.612397 -0.787198 -1.142146 51 8 0 6.141358 -0.285649 2.171543 52 1 0 7.106953 -0.223445 2.050261 53 1 0 5.865238 1.044879 0.611645 54 1 0 3.811245 0.541019 1.989155 55 1 0 3.765458 -1.078393 1.290080 56 8 0 3.421336 1.908738 -0.279195 57 1 0 4.372439 2.061309 -0.392928 58 1 0 3.461565 -0.046322 -1.004585 59 1 0 1.369220 0.883750 1.057736 60 1 0 1.355661 -0.958608 -1.391866 61 1 0 0.896757 -2.880992 -0.353519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1684906 0.0544680 0.0438142 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3611.9256944694 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001397 0.000105 0.001166 Ang= 0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75630150 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339455 0.000070767 0.000341835 2 6 -0.000007455 -0.000086622 -0.000032086 3 1 0.000001969 -0.000062619 0.000030951 4 1 0.000026858 0.000039030 0.000028441 5 1 0.000061173 -0.000001162 0.000013942 6 6 -0.000042588 -0.000070925 -0.000085878 7 1 0.000001787 0.000000007 0.000009416 8 1 0.000056558 -0.000037730 -0.000029231 9 1 0.000027379 -0.000015803 -0.000024615 10 6 0.000050101 -0.000284847 -0.000067176 11 6 0.000338335 0.000277941 -0.000194580 12 6 0.000760464 -0.000908592 -0.000184088 13 7 -0.000219960 0.000228069 0.000179367 14 6 0.000153552 -0.000218629 -0.000237353 15 7 -0.000042509 0.000350632 0.000217950 16 7 -0.000029771 0.000098070 0.000134264 17 6 0.000178965 -0.000331103 0.000073337 18 1 -0.000078421 -0.000145678 0.000159246 19 1 -0.000256214 -0.000112412 -0.000073876 20 1 0.000003198 0.000032288 -0.000063731 21 16 0.000250473 -0.000995131 0.000180155 22 6 -0.000047517 -0.000000794 0.000125879 23 1 0.000067467 -0.000040833 -0.000104277 24 1 0.000016289 0.000008897 0.000007584 25 1 -0.000088599 0.000038586 -0.000019783 26 8 -0.000899437 0.001088964 -0.000708211 27 8 0.000783604 0.000518907 0.000348690 28 6 -0.000542777 0.000238709 0.000244561 29 6 0.000192749 0.000114855 -0.000114787 30 6 -0.000014945 -0.000039142 0.000105159 31 6 -0.000105780 0.000016097 -0.000062376 32 6 0.000102258 -0.000076375 -0.000147514 33 6 0.000127971 -0.000177030 0.000084352 34 1 -0.000120769 -0.000021788 0.000023393 35 1 -0.000030769 0.000012555 0.000001712 36 9 -0.000022581 -0.000000504 0.000134853 37 1 -0.000000369 -0.000033952 -0.000006362 38 1 -0.000028679 -0.000023192 -0.000004483 39 6 -0.000598867 0.000118660 -0.000151406 40 6 0.000144815 0.000291041 -0.000269097 41 6 0.000090374 -0.000360501 -0.000179322 42 6 -0.000063875 0.000003529 0.000160622 43 6 0.000052825 -0.000226209 0.000295594 44 6 -0.000102937 0.000061811 -0.000047073 45 6 -0.000243507 -0.000598979 0.000325750 46 8 0.000094505 0.000486930 -0.000322948 47 1 0.000206256 -0.000196487 0.000291192 48 8 0.000254510 0.000273337 -0.000255675 49 1 -0.000022371 0.000019152 -0.000033512 50 1 0.000023107 0.000041478 -0.000016157 51 8 -0.000066224 0.000139329 -0.000261315 52 1 -0.000093788 0.000032821 0.000145845 53 1 -0.000202118 -0.000107281 -0.000212480 54 1 0.000039510 -0.000022961 0.000067884 55 1 0.000027113 -0.000066383 -0.000060089 56 8 -0.000128997 0.000151372 0.000126530 57 1 0.000156411 0.000031172 0.000014606 58 1 0.000000407 0.000118101 0.000030495 59 1 -0.000008068 0.000101849 -0.000019160 60 1 0.000169437 0.000197751 -0.000168429 61 1 -0.000011075 0.000060960 0.000253467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088964 RMS 0.000242248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001567007 RMS 0.000226242 Search for a local minimum. Step number 27 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -2.13D-04 DEPred=-2.58D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.7349D-01 5.0925D-01 Trust test= 8.27D-01 RLast= 1.70D-01 DXMaxT set to 4.73D-01 ITU= 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00158 0.00207 0.00235 0.00238 Eigenvalues --- 0.00239 0.00250 0.00300 0.00332 0.00359 Eigenvalues --- 0.00453 0.00486 0.00515 0.00630 0.00713 Eigenvalues --- 0.01042 0.01106 0.01254 0.01338 0.01348 Eigenvalues --- 0.01526 0.01652 0.01747 0.01757 0.01764 Eigenvalues --- 0.01764 0.01765 0.01765 0.01767 0.01774 Eigenvalues --- 0.01813 0.01949 0.02174 0.02266 0.02687 Eigenvalues --- 0.03173 0.03263 0.03380 0.03886 0.04107 Eigenvalues --- 0.04280 0.04371 0.04687 0.04825 0.04963 Eigenvalues --- 0.04970 0.05152 0.05337 0.05379 0.05414 Eigenvalues --- 0.05475 0.05545 0.05573 0.06097 0.06413 Eigenvalues --- 0.06992 0.07084 0.07451 0.07703 0.08634 Eigenvalues --- 0.08784 0.09294 0.09441 0.12427 0.12666 Eigenvalues --- 0.13019 0.15174 0.15556 0.15683 0.15738 Eigenvalues --- 0.15831 0.15948 0.15983 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16007 0.16010 0.16024 0.16029 0.16137 Eigenvalues --- 0.16339 0.16419 0.16838 0.17079 0.17361 Eigenvalues --- 0.18122 0.18735 0.19519 0.19577 0.21541 Eigenvalues --- 0.21780 0.21982 0.22056 0.22366 0.22920 Eigenvalues --- 0.23047 0.23685 0.23959 0.24275 0.24712 Eigenvalues --- 0.24989 0.25000 0.25036 0.25230 0.25762 Eigenvalues --- 0.26026 0.26784 0.26997 0.27487 0.28147 Eigenvalues --- 0.28249 0.28402 0.28446 0.28454 0.28520 Eigenvalues --- 0.28655 0.28735 0.29206 0.29718 0.30126 Eigenvalues --- 0.30561 0.31056 0.32337 0.32414 0.32602 Eigenvalues --- 0.32939 0.33639 0.34043 0.34323 0.34637 Eigenvalues --- 0.34693 0.34729 0.34766 0.34797 0.34801 Eigenvalues --- 0.34809 0.34810 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34816 Eigenvalues --- 0.34821 0.34823 0.34828 0.34834 0.34918 Eigenvalues --- 0.34975 0.35078 0.37161 0.38303 0.38647 Eigenvalues --- 0.38860 0.39809 0.39865 0.39923 0.40320 Eigenvalues --- 0.41202 0.41691 0.41740 0.41781 0.41832 Eigenvalues --- 0.42324 0.42704 0.47496 0.51442 0.60315 Eigenvalues --- 0.64807 0.75493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.00353162D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.60233 0.12777 0.15378 0.05037 0.06576 Iteration 1 RMS(Cart)= 0.03249908 RMS(Int)= 0.00039566 Iteration 2 RMS(Cart)= 0.00074142 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90597 0.00014 0.00025 -0.00005 0.00020 2.90617 R2 2.91544 -0.00017 -0.00012 -0.00014 -0.00026 2.91518 R3 2.87563 0.00045 0.00059 0.00113 0.00172 2.87735 R4 2.06908 -0.00020 -0.00021 0.00008 -0.00013 2.06895 R5 2.07072 0.00003 -0.00008 0.00012 0.00003 2.07076 R6 2.06616 0.00005 0.00000 0.00005 0.00005 2.06622 R7 2.07104 -0.00004 -0.00004 0.00007 0.00003 2.07107 R8 2.07178 -0.00001 0.00026 -0.00091 -0.00066 2.07112 R9 2.07121 -0.00003 -0.00011 0.00021 0.00010 2.07131 R10 2.06938 -0.00001 0.00011 -0.00027 -0.00016 2.06923 R11 2.66873 0.00071 0.00068 0.00085 0.00152 2.67025 R12 2.53046 0.00037 -0.00009 0.00090 0.00081 2.53127 R13 2.67896 -0.00042 -0.00020 0.00044 0.00023 2.67919 R14 2.80005 0.00031 0.00052 -0.00053 -0.00001 2.80004 R15 2.53365 -0.00019 0.00010 -0.00090 -0.00080 2.53284 R16 2.81907 -0.00032 -0.00009 -0.00043 -0.00053 2.81855 R17 2.52516 -0.00019 -0.00043 -0.00023 -0.00066 2.52450 R18 2.52086 0.00009 -0.00003 0.00006 0.00003 2.52089 R19 2.64889 0.00002 0.00066 -0.00152 -0.00086 2.64803 R20 2.78142 0.00024 0.00006 0.00030 0.00036 2.78177 R21 3.28390 0.00061 0.00010 0.00097 0.00107 3.28497 R22 2.06141 0.00016 0.00039 -0.00054 -0.00014 2.06127 R23 2.05673 -0.00028 -0.00018 -0.00018 -0.00036 2.05638 R24 2.06884 -0.00002 -0.00010 0.00017 0.00007 2.06891 R25 3.39906 -0.00005 0.00001 -0.00022 -0.00021 3.39885 R26 2.75959 0.00157 0.00169 0.00089 0.00258 2.76217 R27 2.76739 0.00081 0.00104 0.00075 0.00179 2.76918 R28 2.06507 0.00002 -0.00006 0.00021 0.00015 2.06522 R29 2.06174 0.00001 0.00009 -0.00019 -0.00010 2.06164 R30 2.05701 0.00005 -0.00004 0.00017 0.00014 2.05714 R31 2.65118 0.00010 -0.00009 0.00033 0.00023 2.65141 R32 2.65112 -0.00012 0.00004 -0.00019 -0.00015 2.65096 R33 2.63292 -0.00011 0.00006 -0.00038 -0.00032 2.63260 R34 2.05119 -0.00002 0.00002 -0.00010 -0.00008 2.05111 R35 2.62646 0.00004 0.00004 -0.00024 -0.00020 2.62626 R36 2.05032 0.00000 -0.00001 0.00002 0.00001 2.05033 R37 2.62745 -0.00011 0.00000 -0.00031 -0.00031 2.62715 R38 2.54841 -0.00013 -0.00015 -0.00003 -0.00018 2.54822 R39 2.63071 0.00004 0.00005 -0.00025 -0.00019 2.63052 R40 2.04962 0.00003 0.00005 -0.00005 0.00000 2.04962 R41 2.04914 0.00012 0.00015 -0.00020 -0.00005 2.04909 R42 2.52761 0.00013 0.00005 0.00029 0.00034 2.52795 R43 2.06211 -0.00017 -0.00071 0.00096 0.00026 2.06236 R44 2.84227 0.00004 -0.00016 0.00031 0.00015 2.84242 R45 2.05767 -0.00002 -0.00015 0.00021 0.00006 2.05773 R46 2.91239 0.00016 0.00067 -0.00077 -0.00010 2.91229 R47 2.70622 -0.00006 -0.00001 -0.00023 -0.00024 2.70598 R48 2.08499 0.00005 -0.00014 0.00028 0.00014 2.08512 R49 2.89601 0.00015 -0.00016 0.00072 0.00056 2.89657 R50 2.07118 0.00002 -0.00003 0.00007 0.00004 2.07122 R51 2.07404 -0.00004 -0.00004 0.00000 -0.00004 2.07400 R52 2.91179 -0.00022 0.00033 -0.00092 -0.00059 2.91119 R53 2.67711 -0.00021 -0.00013 -0.00021 -0.00034 2.67677 R54 2.08939 0.00017 -0.00025 0.00080 0.00055 2.08994 R55 2.85804 -0.00022 -0.00007 -0.00057 -0.00065 2.85740 R56 2.07648 -0.00004 0.00000 -0.00006 -0.00006 2.07642 R57 2.07003 0.00003 -0.00001 0.00003 0.00003 2.07006 R58 2.54833 -0.00020 0.00008 -0.00078 -0.00069 2.54763 R59 2.30141 0.00000 0.00005 -0.00037 -0.00032 2.30109 R60 1.84613 -0.00017 0.00000 -0.00052 -0.00052 1.84562 R61 1.84280 -0.00003 -0.00008 0.00009 0.00001 1.84281 R62 1.83295 -0.00013 -0.00026 0.00020 -0.00006 1.83288 A1 1.93859 0.00006 -0.00024 -0.00030 -0.00055 1.93804 A2 1.94771 -0.00014 0.00074 -0.00070 0.00004 1.94775 A3 1.88239 0.00000 -0.00050 0.00032 -0.00018 1.88222 A4 1.91451 0.00007 -0.00045 0.00185 0.00140 1.91590 A5 1.89216 -0.00009 -0.00005 -0.00075 -0.00080 1.89136 A6 1.88665 0.00010 0.00050 -0.00047 0.00003 1.88668 A7 1.94243 0.00008 0.00059 -0.00075 -0.00016 1.94227 A8 1.93293 -0.00005 0.00025 -0.00077 -0.00052 1.93241 A9 1.91995 0.00006 -0.00060 0.00149 0.00089 1.92084 A10 1.88584 -0.00001 -0.00004 0.00022 0.00017 1.88602 A11 1.88577 -0.00006 -0.00021 0.00004 -0.00018 1.88560 A12 1.89549 -0.00002 0.00000 -0.00022 -0.00022 1.89527 A13 1.94948 0.00004 0.00053 -0.00062 -0.00009 1.94939 A14 1.92721 -0.00009 -0.00035 0.00039 0.00004 1.92725 A15 1.92473 -0.00004 -0.00004 -0.00025 -0.00028 1.92444 A16 1.88571 0.00003 0.00016 -0.00016 0.00001 1.88572 A17 1.88324 0.00001 -0.00016 0.00020 0.00005 1.88329 A18 1.89176 0.00006 -0.00017 0.00047 0.00030 1.89206 A19 2.13915 0.00085 0.00040 0.00226 0.00266 2.14181 A20 2.01224 -0.00048 -0.00011 -0.00153 -0.00164 2.01060 A21 2.13175 -0.00037 -0.00031 -0.00074 -0.00105 2.13070 A22 2.01912 -0.00003 -0.00041 0.00070 0.00027 2.01940 A23 2.09728 0.00115 0.00085 0.00075 0.00159 2.09888 A24 2.16649 -0.00112 -0.00041 -0.00134 -0.00175 2.16474 A25 2.11906 0.00030 0.00059 -0.00059 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0.02328 -0.05534 -0.03206 -1.20350 D120 -1.20412 0.00001 0.00415 -0.00927 -0.00512 -1.20924 D121 2.95740 0.00003 0.00445 -0.00997 -0.00551 2.95189 D122 0.89266 -0.00003 0.00492 -0.01072 -0.00580 0.88686 D123 2.96225 -0.00003 0.00340 -0.00849 -0.00509 2.95717 D124 0.84059 0.00000 0.00370 -0.00918 -0.00548 0.83511 D125 -1.22415 -0.00006 0.00417 -0.00993 -0.00576 -1.22992 D126 0.94936 0.00003 0.00336 -0.00733 -0.00397 0.94539 D127 -1.17230 0.00006 0.00366 -0.00802 -0.00436 -1.17666 D128 3.04614 0.00000 0.00413 -0.00877 -0.00465 3.04149 D129 3.14071 0.00006 0.00174 0.00281 0.00455 -3.13793 D130 -1.06855 -0.00002 0.00083 0.00382 0.00465 -1.06390 D131 0.99490 0.00007 0.00099 0.00431 0.00530 1.00020 D132 -1.06212 0.00013 0.00162 0.00378 0.00540 -1.05672 D133 1.01181 0.00005 0.00071 0.00479 0.00550 1.01730 D134 3.07526 0.00013 0.00086 0.00529 0.00615 3.08141 D135 1.03230 -0.00007 0.00170 0.00129 0.00299 1.03530 D136 3.10623 -0.00014 0.00079 0.00231 0.00310 3.10932 D137 -1.11350 -0.00006 0.00094 0.00280 0.00374 -1.10976 D138 -3.11792 -0.00016 -0.00301 -0.00684 -0.00986 -3.12778 D139 1.02113 -0.00018 -0.00292 -0.00774 -0.01066 1.01047 D140 -1.05731 0.00005 -0.00363 -0.00401 -0.00764 -1.06495 D141 -2.81082 0.00007 0.00523 -0.01073 -0.00550 -2.81631 D142 0.34542 -0.00013 0.00352 -0.01287 -0.00935 0.33608 D143 1.38374 0.00013 0.00629 -0.01210 -0.00581 1.37793 D144 -1.74320 -0.00007 0.00459 -0.01425 -0.00966 -1.75287 D145 -0.62689 0.00003 0.00593 -0.01195 -0.00602 -0.63291 D146 2.52935 -0.00016 0.00423 -0.01409 -0.00987 2.51948 D147 -3.11844 0.00021 0.00999 0.00337 0.01336 -3.10509 D148 0.00907 0.00039 0.01163 0.00542 0.01705 0.02612 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.180098 0.001800 NO RMS Displacement 0.032655 0.001200 NO Predicted change in Energy=-4.580485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.165564 -3.213942 -0.393757 2 6 0 -0.413016 -4.254920 0.710871 3 1 0 -0.203205 -3.839646 1.702989 4 1 0 -1.452736 -4.593039 0.697872 5 1 0 0.238701 -5.123344 0.561745 6 6 0 -0.417719 -3.818021 -1.790636 7 1 0 -0.192923 -3.101135 -2.588595 8 1 0 0.209712 -4.703708 -1.943277 9 1 0 -1.466613 -4.115821 -1.891306 10 6 0 -1.033216 -1.977330 -0.203056 11 6 0 -0.518324 -0.663736 -0.280667 12 6 0 -1.457327 0.378030 -0.073170 13 7 0 -2.738234 0.115544 0.221521 14 6 0 -3.118336 -1.165048 0.237575 15 7 0 -2.329759 -2.220660 0.029317 16 7 0 -4.463615 -1.427280 0.529186 17 6 0 -4.884348 -2.829365 0.684349 18 1 0 -4.230749 -3.297803 1.421346 19 1 0 -5.913824 -2.840005 1.036793 20 1 0 -4.809221 -3.387557 -0.254482 21 16 0 -5.677551 -0.316179 -0.030829 22 6 0 -5.559554 1.048229 1.135110 23 1 0 -6.338590 1.758517 0.847091 24 1 0 -5.745803 0.659539 2.137335 25 1 0 -4.566416 1.484830 1.045157 26 8 0 -5.334158 0.165965 -1.367288 27 8 0 -6.950310 -1.002434 0.206870 28 6 0 -1.128452 1.830678 -0.152280 29 6 0 -1.604499 2.698298 0.842309 30 6 0 -1.359532 4.068264 0.779485 31 6 0 -0.647258 4.566446 -0.304904 32 6 0 -0.174242 3.739574 -1.317458 33 6 0 -0.412685 2.370858 -1.231082 34 1 0 -0.047700 1.719496 -2.017397 35 1 0 0.370664 4.169330 -2.150985 36 9 0 -0.409840 5.891812 -0.378284 37 1 0 -1.711273 4.747026 1.549395 38 1 0 -2.164599 2.289723 1.677446 39 6 0 0.923474 -0.441068 -0.539734 40 6 0 1.745148 0.327218 0.184223 41 6 0 3.211116 0.496740 -0.106715 42 6 0 4.059474 0.006526 1.082835 43 6 0 5.579228 0.057835 0.889992 44 6 0 6.083572 -0.969991 -0.140767 45 6 0 7.584068 -0.913517 -0.318757 46 8 0 7.987984 -1.494506 -1.466281 47 1 0 8.963076 -1.440447 -1.477971 48 8 0 8.370449 -0.418794 0.468396 49 1 0 5.831548 -1.979925 0.211169 50 1 0 5.610489 -0.848517 -1.121277 51 8 0 6.156262 -0.184490 2.160719 52 1 0 7.121103 -0.136605 2.027493 53 1 0 5.870045 1.065023 0.537688 54 1 0 3.823395 0.625335 1.956136 55 1 0 3.774708 -1.023707 1.331964 56 8 0 3.408256 1.891959 -0.361583 57 1 0 4.360275 2.050758 -0.457427 58 1 0 3.458663 -0.089961 -1.007823 59 1 0 1.373646 0.885226 1.042317 60 1 0 1.344959 -0.980649 -1.389594 61 1 0 0.883381 -2.905751 -0.335397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687872 0.0544917 0.0438128 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.8402549244 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003157 0.000006 0.000778 Ang= 0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75632066 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281332 -0.000007478 -0.000069764 2 6 0.000140414 -0.000025066 -0.000069427 3 1 0.000034297 -0.000041544 0.000057613 4 1 0.000019802 -0.000006455 0.000012876 5 1 0.000007795 0.000044916 -0.000071687 6 6 0.000110868 -0.000065023 -0.000037446 7 1 -0.000097338 0.000158831 -0.000114129 8 1 0.000109881 -0.000024895 -0.000043309 9 1 0.000011629 0.000028581 0.000050186 10 6 0.000089460 0.000066670 -0.000050653 11 6 0.000072845 0.000112500 0.000182152 12 6 -0.000154706 -0.000160897 -0.000153545 13 7 -0.000170540 -0.000278599 -0.000097002 14 6 -0.000357938 0.000284385 -0.000102739 15 7 0.000194452 -0.000091244 0.000005252 16 7 0.000224484 0.000164140 0.000733835 17 6 0.000053954 -0.000141923 -0.000127070 18 1 -0.000028098 -0.000209269 0.000173468 19 1 -0.000035326 -0.000014560 -0.000049670 20 1 -0.000012267 0.000088604 -0.000162498 21 16 0.000305857 0.000137770 -0.000319778 22 6 0.000212850 0.000108837 -0.000001867 23 1 0.000028310 -0.000027513 0.000026492 24 1 0.000082859 -0.000029606 -0.000016382 25 1 0.000041902 0.000086376 0.000176486 26 8 -0.000077922 0.000167769 0.000189942 27 8 -0.000236597 -0.000104922 -0.000197012 28 6 -0.000154436 -0.000058428 0.000155121 29 6 0.000133148 0.000091198 -0.000064851 30 6 0.000115223 -0.000059643 0.000055166 31 6 -0.000066311 0.000012081 -0.000136590 32 6 -0.000009873 -0.000020596 -0.000133635 33 6 0.000022280 0.000120342 0.000104640 34 1 0.000002707 0.000016993 -0.000056426 35 1 -0.000031092 -0.000013732 0.000014559 36 9 -0.000009329 0.000013725 0.000057165 37 1 0.000001760 -0.000028473 0.000001213 38 1 -0.000019415 -0.000059691 -0.000024064 39 6 -0.000486532 -0.000347613 0.000183229 40 6 0.000011266 -0.000008259 0.000119765 41 6 0.000158746 -0.000129612 -0.000179187 42 6 -0.000041230 -0.000054027 0.000161343 43 6 0.000091956 -0.000232860 0.000075154 44 6 0.000057545 0.000113489 0.000073576 45 6 -0.000092756 0.000259710 0.000230059 46 8 0.000031573 0.000020352 0.000116236 47 1 -0.000105666 -0.000012326 -0.000111127 48 8 -0.000015309 -0.000320501 -0.000223398 49 1 -0.000045347 0.000006722 -0.000007153 50 1 0.000038965 0.000073487 0.000002356 51 8 0.000151517 0.000149249 0.000114862 52 1 -0.000011169 0.000031178 -0.000080151 53 1 -0.000102586 0.000029781 -0.000160719 54 1 0.000043279 -0.000025649 0.000028743 55 1 -0.000022436 -0.000008140 -0.000022857 56 8 -0.000118139 0.000057130 0.000005597 57 1 0.000079290 0.000002972 -0.000095916 58 1 -0.000047216 0.000048158 0.000001872 59 1 -0.000079195 0.000089814 -0.000055990 60 1 0.000260635 -0.000002333 -0.000112477 61 1 -0.000031452 0.000025116 0.000039563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733835 RMS 0.000135376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001026140 RMS 0.000152114 Search for a local minimum. Step number 28 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -1.92D-05 DEPred=-4.58D-05 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.16D-01 DXMaxT set to 4.73D-01 ITU= 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00159 0.00184 0.00235 0.00238 Eigenvalues --- 0.00245 0.00253 0.00276 0.00328 0.00393 Eigenvalues --- 0.00455 0.00487 0.00516 0.00645 0.00718 Eigenvalues --- 0.01065 0.01109 0.01263 0.01337 0.01348 Eigenvalues --- 0.01524 0.01652 0.01745 0.01763 0.01764 Eigenvalues --- 0.01764 0.01765 0.01766 0.01772 0.01774 Eigenvalues --- 0.01806 0.01962 0.02145 0.02245 0.02752 Eigenvalues --- 0.03177 0.03301 0.03387 0.03895 0.04110 Eigenvalues --- 0.04283 0.04388 0.04683 0.04832 0.04968 Eigenvalues --- 0.04979 0.05153 0.05339 0.05393 0.05441 Eigenvalues --- 0.05483 0.05545 0.05570 0.06101 0.06411 Eigenvalues --- 0.07002 0.07048 0.07459 0.07701 0.08790 Eigenvalues --- 0.08806 0.09284 0.09488 0.12378 0.12630 Eigenvalues --- 0.13127 0.15260 0.15482 0.15683 0.15739 Eigenvalues --- 0.15828 0.15952 0.15984 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16008 0.16020 0.16023 0.16038 0.16182 Eigenvalues --- 0.16388 0.16526 0.16854 0.17152 0.17422 Eigenvalues --- 0.18107 0.18687 0.19508 0.19730 0.21509 Eigenvalues --- 0.21789 0.21990 0.22063 0.22428 0.23029 Eigenvalues --- 0.23046 0.23711 0.23961 0.24260 0.24827 Eigenvalues --- 0.24964 0.25001 0.25047 0.25285 0.25721 Eigenvalues --- 0.26004 0.26785 0.27041 0.27458 0.28147 Eigenvalues --- 0.28250 0.28406 0.28435 0.28518 0.28523 Eigenvalues --- 0.28658 0.28757 0.29225 0.29815 0.30052 Eigenvalues --- 0.30782 0.31483 0.32303 0.32405 0.32704 Eigenvalues --- 0.33023 0.33769 0.34300 0.34552 0.34650 Eigenvalues --- 0.34693 0.34725 0.34756 0.34783 0.34799 Eigenvalues --- 0.34804 0.34811 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34816 Eigenvalues --- 0.34817 0.34823 0.34827 0.34869 0.34952 Eigenvalues --- 0.35016 0.35621 0.37300 0.38301 0.38641 Eigenvalues --- 0.39752 0.39863 0.39865 0.40145 0.41145 Eigenvalues --- 0.41645 0.41688 0.41772 0.41788 0.42119 Eigenvalues --- 0.42414 0.45450 0.47950 0.52239 0.60105 Eigenvalues --- 0.64794 0.75660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.31452789D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59891 0.32386 0.01213 0.02488 0.04022 Iteration 1 RMS(Cart)= 0.03765613 RMS(Int)= 0.00042474 Iteration 2 RMS(Cart)= 0.00085077 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90617 0.00006 0.00003 -0.00007 -0.00004 2.90613 R2 2.91518 -0.00010 0.00006 -0.00019 -0.00013 2.91506 R3 2.87735 -0.00016 -0.00036 -0.00068 -0.00104 2.87631 R4 2.06895 -0.00002 -0.00011 0.00008 -0.00003 2.06892 R5 2.07076 0.00003 -0.00005 0.00023 0.00018 2.07093 R6 2.06622 0.00001 -0.00001 0.00004 0.00003 2.06625 R7 2.07107 -0.00006 -0.00002 -0.00015 -0.00016 2.07090 R8 2.07112 0.00021 0.00028 0.00044 0.00072 2.07185 R9 2.07131 -0.00008 -0.00007 -0.00009 -0.00017 2.07114 R10 2.06923 0.00005 0.00009 -0.00008 0.00002 2.06924 R11 2.67025 -0.00033 -0.00016 -0.00126 -0.00141 2.66884 R12 2.53127 0.00001 -0.00030 0.00068 0.00038 2.53165 R13 2.67919 -0.00002 -0.00021 -0.00030 -0.00051 2.67868 R14 2.80004 0.00024 0.00024 0.00032 0.00056 2.80059 R15 2.53284 0.00034 0.00030 0.00053 0.00082 2.53366 R16 2.81855 0.00002 0.00018 -0.00029 -0.00011 2.81844 R17 2.52450 0.00024 0.00009 0.00092 0.00101 2.52551 R18 2.52089 -0.00008 -0.00009 0.00037 0.00028 2.52117 R19 2.64803 0.00074 0.00060 0.00107 0.00167 2.64970 R20 2.78177 -0.00009 -0.00009 0.00024 0.00015 2.78192 R21 3.28497 0.00048 -0.00022 0.00134 0.00112 3.28609 R22 2.06127 0.00023 0.00019 0.00010 0.00030 2.06156 R23 2.05638 -0.00006 0.00004 -0.00035 -0.00031 2.05607 R24 2.06891 -0.00002 -0.00003 0.00004 0.00001 2.06891 R25 3.39885 0.00006 0.00007 -0.00008 -0.00001 3.39885 R26 2.76217 0.00009 -0.00060 0.00063 0.00003 2.76220 R27 2.76918 -0.00031 -0.00051 -0.00066 -0.00117 2.76801 R28 2.06522 -0.00001 -0.00008 0.00009 0.00001 2.06523 R29 2.06164 0.00006 0.00007 -0.00001 0.00006 2.06170 R30 2.05714 -0.00019 -0.00007 -0.00012 -0.00020 2.05695 R31 2.65141 0.00016 -0.00012 0.00051 0.00039 2.65179 R32 2.65096 0.00008 0.00007 -0.00009 -0.00003 2.65094 R33 2.63260 0.00001 0.00013 -0.00017 -0.00004 2.63257 R34 2.05111 -0.00001 0.00004 -0.00007 -0.00003 2.05108 R35 2.62626 0.00013 0.00009 0.00016 0.00025 2.62651 R36 2.05033 0.00000 -0.00001 0.00002 0.00001 2.05034 R37 2.62715 0.00002 0.00010 -0.00012 -0.00002 2.62713 R38 2.54822 -0.00005 0.00004 -0.00035 -0.00030 2.54792 R39 2.63052 0.00009 0.00010 0.00017 0.00028 2.63080 R40 2.04962 0.00001 0.00001 0.00003 0.00005 2.04966 R41 2.04909 -0.00002 0.00006 -0.00002 0.00004 2.04913 R42 2.52795 -0.00001 -0.00010 -0.00007 -0.00017 2.52778 R43 2.06236 -0.00028 -0.00036 0.00019 -0.00017 2.06220 R44 2.84242 0.00000 -0.00008 0.00061 0.00053 2.84294 R45 2.05773 -0.00007 -0.00005 0.00000 -0.00005 2.05767 R46 2.91229 -0.00003 0.00021 -0.00031 -0.00010 2.91219 R47 2.70598 0.00010 0.00014 -0.00031 -0.00017 2.70580 R48 2.08512 0.00006 -0.00008 0.00025 0.00016 2.08529 R49 2.89657 -0.00007 -0.00028 0.00038 0.00010 2.89667 R50 2.07122 0.00003 -0.00003 0.00010 0.00007 2.07129 R51 2.07400 -0.00002 0.00000 -0.00008 -0.00008 2.07392 R52 2.91119 0.00014 0.00032 -0.00032 -0.00001 2.91118 R53 2.67677 -0.00013 0.00012 -0.00044 -0.00033 2.67645 R54 2.08994 0.00017 -0.00028 0.00076 0.00048 2.09042 R55 2.85740 0.00015 0.00026 -0.00039 -0.00012 2.85727 R56 2.07642 -0.00001 0.00003 -0.00008 -0.00005 2.07637 R57 2.07006 0.00006 -0.00001 0.00011 0.00010 2.07016 R58 2.54763 0.00007 0.00030 -0.00053 -0.00023 2.54740 R59 2.30109 0.00038 0.00011 0.00043 0.00054 2.30163 R60 1.84562 0.00013 0.00020 -0.00022 -0.00001 1.84560 R61 1.84281 0.00003 -0.00002 0.00016 0.00013 1.84294 R62 1.83288 0.00000 -0.00004 -0.00002 -0.00007 1.83282 A1 1.93804 0.00017 0.00003 0.00176 0.00179 1.93984 A2 1.94775 -0.00012 0.00027 -0.00110 -0.00083 1.94693 A3 1.88222 -0.00002 0.00000 0.00044 0.00044 1.88266 A4 1.91590 -0.00007 -0.00074 -0.00032 -0.00106 1.91484 A5 1.89136 -0.00004 0.00019 -0.00075 -0.00057 1.89079 A6 1.88668 0.00008 0.00028 -0.00006 0.00021 1.88689 A7 1.94227 0.00012 0.00028 0.00022 0.00050 1.94277 A8 1.93241 0.00002 0.00032 -0.00030 0.00002 1.93244 A9 1.92084 -0.00010 -0.00056 0.00036 -0.00020 1.92064 A10 1.88602 -0.00006 -0.00008 -0.00019 -0.00027 1.88574 A11 1.88560 -0.00001 -0.00002 -0.00014 -0.00015 1.88544 A12 1.89527 0.00003 0.00006 0.00003 0.00009 1.89536 A13 1.94939 0.00008 0.00014 -0.00005 0.00009 1.94948 A14 1.92725 -0.00014 -0.00015 -0.00044 -0.00059 1.92666 A15 1.92444 0.00003 0.00011 -0.00004 0.00007 1.92452 A16 1.88572 0.00004 0.00004 0.00017 0.00022 1.88593 A17 1.88329 -0.00003 -0.00002 0.00018 0.00017 1.88345 A18 1.89206 0.00003 -0.00013 0.00019 0.00006 1.89213 A19 2.14181 -0.00023 -0.00047 -0.00140 -0.00188 2.13993 A20 2.01060 0.00005 0.00034 0.00084 0.00117 2.01177 A21 2.13070 0.00018 0.00015 0.00053 0.00067 2.13137 A22 2.01940 -0.00009 -0.00027 0.00052 0.00025 2.01965 A23 2.09888 -0.00010 0.00018 -0.00028 -0.00010 2.09878 A24 2.16474 0.00019 0.00005 -0.00022 -0.00016 2.16458 A25 2.11909 -0.00002 0.00029 -0.00062 -0.00032 2.11877 A26 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-1.20924 0.00016 0.00303 0.00036 0.00339 -1.20584 D121 2.95189 0.00001 0.00323 -0.00054 0.00269 2.95458 D122 0.88686 0.00003 0.00340 -0.00078 0.00261 0.88948 D123 2.95717 0.00011 0.00285 0.00003 0.00288 2.96005 D124 0.83511 -0.00005 0.00304 -0.00087 0.00217 0.83729 D125 -1.22992 -0.00002 0.00322 -0.00112 0.00210 -1.22782 D126 0.94539 0.00009 0.00240 0.00056 0.00296 0.94835 D127 -1.17666 -0.00007 0.00259 -0.00034 0.00225 -1.17441 D128 3.04149 -0.00004 0.00276 -0.00059 0.00218 3.04367 D129 -3.13793 0.00000 -0.00253 0.00424 0.00171 -3.13622 D130 -1.06390 0.00004 -0.00273 0.00464 0.00191 -1.06199 D131 1.00020 -0.00002 -0.00300 0.00510 0.00210 1.00229 D132 -1.05672 -0.00007 -0.00290 0.00485 0.00195 -1.05478 D133 1.01730 -0.00003 -0.00310 0.00524 0.00214 1.01945 D134 3.08141 -0.00009 -0.00337 0.00570 0.00233 3.08373 D135 1.03530 0.00002 -0.00183 0.00318 0.00135 1.03665 D136 3.10932 0.00006 -0.00203 0.00358 0.00155 3.11087 D137 -1.10976 0.00000 -0.00230 0.00404 0.00173 -1.10803 D138 -3.12778 -0.00007 0.00318 -0.00338 -0.00020 -3.12798 D139 1.01047 0.00015 0.00356 -0.00359 -0.00003 1.01044 D140 -1.06495 0.00005 0.00215 -0.00130 0.00085 -1.06410 D141 -2.81631 0.00007 0.00316 -0.00009 0.00307 -2.81324 D142 0.33608 0.00006 0.00457 -0.00441 0.00016 0.33623 D143 1.37793 -0.00003 0.00347 -0.00096 0.00251 1.38044 D144 -1.75287 -0.00003 0.00489 -0.00529 -0.00040 -1.75327 D145 -0.63291 0.00002 0.00353 -0.00100 0.00253 -0.63038 D146 2.51948 0.00001 0.00494 -0.00532 -0.00038 2.51910 D147 -3.10509 -0.00007 -0.00298 -0.00685 -0.00983 -3.11492 D148 0.02612 -0.00006 -0.00434 -0.00270 -0.00704 0.01908 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.162541 0.001800 NO RMS Displacement 0.037849 0.001200 NO Predicted change in Energy=-2.293785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.149596 -3.201617 -0.375071 2 6 0 -0.392229 -4.238631 0.734317 3 1 0 -0.185699 -3.817890 1.724922 4 1 0 -1.430060 -4.582591 0.722083 5 1 0 0.264453 -5.103968 0.589743 6 6 0 -0.397350 -3.811090 -1.770319 7 1 0 -0.175617 -3.095187 -2.570540 8 1 0 0.235137 -4.693698 -1.919252 9 1 0 -1.444487 -4.115057 -1.870949 10 6 0 -1.024519 -1.969941 -0.190129 11 6 0 -0.514319 -0.655324 -0.267809 12 6 0 -1.457608 0.383448 -0.066667 13 7 0 -2.739825 0.116652 0.220335 14 6 0 -3.116176 -1.165621 0.234921 15 7 0 -2.321727 -2.218450 0.034062 16 7 0 -4.463180 -1.433653 0.517389 17 6 0 -4.876939 -2.837739 0.673950 18 1 0 -4.225732 -3.301294 1.416363 19 1 0 -5.908568 -2.853211 1.019347 20 1 0 -4.792517 -3.397549 -0.263130 21 16 0 -5.679172 -0.331015 -0.056556 22 6 0 -5.581727 1.036847 1.107227 23 1 0 -6.362694 1.741406 0.810475 24 1 0 -5.774651 0.649204 2.108628 25 1 0 -4.590722 1.479583 1.025361 26 8 0 -5.327059 0.150464 -1.391001 27 8 0 -6.949726 -1.023463 0.170942 28 6 0 -1.131514 1.836723 -0.144646 29 6 0 -1.610862 2.702762 0.850023 30 6 0 -1.367171 4.073051 0.789744 31 6 0 -0.652682 4.573525 -0.292300 32 6 0 -0.176296 3.748495 -1.304763 33 6 0 -0.413929 2.379328 -1.221003 34 1 0 -0.046559 1.729833 -2.007778 35 1 0 0.370037 4.179806 -2.136584 36 9 0 -0.416862 5.899130 -0.363560 37 1 0 -1.721113 4.750302 1.559984 38 1 0 -2.171607 2.292285 1.683770 39 6 0 0.928185 -0.427990 -0.520502 40 6 0 1.743604 0.337948 0.212794 41 6 0 3.209981 0.518382 -0.070870 42 6 0 4.059596 -0.028265 1.092838 43 6 0 5.578952 0.025700 0.897183 44 6 0 6.074319 -0.953578 -0.183958 45 6 0 7.574590 -0.897381 -0.363363 46 8 0 7.970919 -1.420722 -1.540740 47 1 0 8.945790 -1.363856 -1.556322 48 8 0 8.366105 -0.446329 0.445035 49 1 0 5.817165 -1.978130 0.118454 50 1 0 5.599436 -0.781036 -1.155964 51 8 0 6.159178 -0.279258 2.152686 52 1 0 7.123802 -0.229316 2.018133 53 1 0 5.874214 1.047144 0.591978 54 1 0 3.828062 0.550976 1.994096 55 1 0 3.771974 -1.067722 1.295925 56 8 0 3.408184 1.923589 -0.261408 57 1 0 4.360805 2.087540 -0.340837 58 1 0 3.455529 -0.025752 -0.998936 59 1 0 1.365695 0.886989 1.073831 60 1 0 1.353384 -0.957990 -1.374416 61 1 0 0.897484 -2.887022 -0.317669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687120 0.0545307 0.0438376 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.8520048350 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002559 0.000061 -0.000531 Ang= -0.30 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75633264 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173315 0.000051148 0.000036365 2 6 0.000035069 -0.000026621 0.000028016 3 1 -0.000036390 0.000024955 0.000015704 4 1 0.000006205 0.000016020 0.000029890 5 1 -0.000011382 0.000000493 0.000001469 6 6 0.000048737 -0.000081246 0.000031669 7 1 0.000025614 -0.000020252 0.000035050 8 1 0.000018895 -0.000005754 -0.000002651 9 1 -0.000005282 0.000031938 0.000027219 10 6 0.000053651 0.000288586 0.000148905 11 6 0.000093024 -0.000028419 -0.000028414 12 6 -0.000013400 0.000048524 0.000166426 13 7 -0.000074683 -0.000157444 0.000149849 14 6 -0.000329327 0.000214510 -0.000340831 15 7 0.000231342 -0.000117625 -0.000085150 16 7 -0.000020344 0.000026332 0.000171592 17 6 -0.000077747 -0.000028944 -0.000152783 18 1 0.000009868 -0.000095013 0.000066043 19 1 0.000079591 0.000027232 0.000009901 20 1 -0.000000307 0.000054028 -0.000101023 21 16 0.000079522 -0.000000019 -0.000766969 22 6 0.000030675 -0.000039918 -0.000011080 23 1 -0.000024118 -0.000020482 0.000044327 24 1 0.000051175 -0.000021136 -0.000029573 25 1 0.000041149 -0.000009710 0.000002072 26 8 -0.000158763 0.000019486 0.000134764 27 8 0.000017590 -0.000046008 0.000520723 28 6 0.000154480 -0.000029268 0.000021272 29 6 0.000002983 0.000045452 -0.000005537 30 6 0.000008748 -0.000026074 0.000019616 31 6 -0.000028572 -0.000016695 0.000027547 32 6 0.000022825 -0.000001653 -0.000005398 33 6 0.000016673 0.000068552 0.000048792 34 1 -0.000011134 -0.000007827 0.000009063 35 1 -0.000005524 -0.000014015 0.000006147 36 9 0.000011672 0.000019753 -0.000071338 37 1 -0.000000337 -0.000011567 0.000006330 38 1 0.000017798 -0.000003955 0.000014496 39 6 -0.000225944 -0.000087664 -0.000126547 40 6 -0.000120155 0.000107673 -0.000004664 41 6 0.000164957 0.000017395 -0.000004681 42 6 0.000054665 -0.000042772 0.000011376 43 6 0.000065696 -0.000123497 -0.000041120 44 6 0.000046704 -0.000049305 0.000229860 45 6 0.000186147 0.000295916 -0.000168016 46 8 -0.000009804 -0.000060287 -0.000164134 47 1 -0.000215230 -0.000139735 0.000069238 48 8 -0.000255780 -0.000015883 0.000069234 49 1 0.000011942 0.000016287 0.000028792 50 1 0.000037835 -0.000050603 -0.000023828 51 8 0.000110015 0.000096772 0.000103388 52 1 0.000049285 0.000022736 -0.000039718 53 1 -0.000026122 0.000038436 -0.000043190 54 1 0.000016563 -0.000054899 0.000016253 55 1 -0.000032937 0.000037516 -0.000044196 56 8 -0.000065416 -0.000048207 0.000087524 57 1 0.000017465 0.000069984 -0.000068054 58 1 -0.000006214 -0.000053560 0.000071411 59 1 -0.000102203 -0.000078229 -0.000072908 60 1 0.000166970 0.000001018 -0.000110433 61 1 0.000044896 -0.000026455 0.000051913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766969 RMS 0.000113384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000435356 RMS 0.000102421 Search for a local minimum. Step number 29 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 DE= -1.20D-05 DEPred=-2.29D-05 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 7.9631D-01 3.1325D-01 Trust test= 5.22D-01 RLast= 1.04D-01 DXMaxT set to 4.73D-01 ITU= 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 ITU= 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00159 0.00225 0.00235 0.00239 Eigenvalues --- 0.00246 0.00260 0.00294 0.00336 0.00450 Eigenvalues --- 0.00465 0.00490 0.00517 0.00661 0.00747 Eigenvalues --- 0.01063 0.01119 0.01263 0.01339 0.01348 Eigenvalues --- 0.01528 0.01654 0.01753 0.01763 0.01764 Eigenvalues --- 0.01764 0.01765 0.01767 0.01771 0.01774 Eigenvalues --- 0.01826 0.01964 0.02124 0.02365 0.02810 Eigenvalues --- 0.03172 0.03368 0.03544 0.03896 0.04143 Eigenvalues --- 0.04302 0.04386 0.04679 0.04828 0.04966 Eigenvalues --- 0.04974 0.05175 0.05338 0.05400 0.05444 Eigenvalues --- 0.05489 0.05547 0.05584 0.06105 0.06409 Eigenvalues --- 0.07028 0.07034 0.07450 0.07696 0.08782 Eigenvalues --- 0.08809 0.09286 0.09541 0.12400 0.12793 Eigenvalues --- 0.13384 0.15264 0.15449 0.15678 0.15791 Eigenvalues --- 0.15883 0.15958 0.15986 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16011 0.16021 0.16024 0.16061 0.16279 Eigenvalues --- 0.16449 0.16491 0.16916 0.17121 0.17358 Eigenvalues --- 0.18136 0.18714 0.19508 0.19695 0.21581 Eigenvalues --- 0.21784 0.21984 0.22067 0.22453 0.23009 Eigenvalues --- 0.23066 0.23715 0.23972 0.24340 0.24793 Eigenvalues --- 0.24972 0.25000 0.25143 0.25312 0.25847 Eigenvalues --- 0.26009 0.26784 0.27071 0.27660 0.28148 Eigenvalues --- 0.28272 0.28418 0.28421 0.28504 0.28536 Eigenvalues --- 0.28700 0.28787 0.29261 0.29930 0.30367 Eigenvalues --- 0.31020 0.32026 0.32289 0.32419 0.32804 Eigenvalues --- 0.33020 0.33907 0.34294 0.34540 0.34649 Eigenvalues --- 0.34688 0.34714 0.34745 0.34782 0.34799 Eigenvalues --- 0.34805 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34815 0.34816 Eigenvalues --- 0.34817 0.34827 0.34852 0.34905 0.35000 Eigenvalues --- 0.35105 0.35416 0.37356 0.38300 0.38690 Eigenvalues --- 0.39831 0.39865 0.40094 0.40278 0.41383 Eigenvalues --- 0.41619 0.41686 0.41776 0.41833 0.42011 Eigenvalues --- 0.42966 0.45529 0.48145 0.52139 0.60393 Eigenvalues --- 0.64785 0.75763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.40641635D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53767 0.28221 0.11562 0.02566 0.03884 Iteration 1 RMS(Cart)= 0.01631454 RMS(Int)= 0.00007919 Iteration 2 RMS(Cart)= 0.00014553 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90613 0.00004 0.00003 0.00019 0.00022 2.90636 R2 2.91506 -0.00007 0.00010 -0.00033 -0.00023 2.91483 R3 2.87631 0.00017 0.00017 0.00041 0.00058 2.87689 R4 2.06892 -0.00004 -0.00002 -0.00008 -0.00009 2.06882 R5 2.07093 -0.00004 -0.00010 0.00002 -0.00008 2.07085 R6 2.06625 0.00003 -0.00002 0.00005 0.00004 2.06629 R7 2.07090 0.00001 0.00007 -0.00006 0.00000 2.07090 R8 2.07185 -0.00005 -0.00016 0.00014 -0.00002 2.07182 R9 2.07114 -0.00001 0.00004 -0.00009 -0.00005 2.07109 R10 2.06924 0.00003 0.00004 0.00002 0.00006 2.06930 R11 2.66884 0.00029 0.00041 0.00011 0.00052 2.66936 R12 2.53165 -0.00020 -0.00036 0.00021 -0.00015 2.53149 R13 2.67868 0.00013 0.00021 0.00015 0.00036 2.67904 R14 2.80059 0.00027 -0.00013 0.00053 0.00040 2.80099 R15 2.53366 -0.00021 -0.00023 -0.00012 -0.00035 2.53332 R16 2.81844 -0.00004 0.00014 -0.00019 -0.00005 2.81838 R17 2.52551 -0.00044 -0.00040 -0.00023 -0.00063 2.52488 R18 2.52117 -0.00027 -0.00021 -0.00015 -0.00037 2.52080 R19 2.64970 -0.00010 -0.00049 0.00056 0.00007 2.64976 R20 2.78192 -0.00016 -0.00012 -0.00010 -0.00023 2.78170 R21 3.28609 -0.00007 -0.00063 0.00053 -0.00010 3.28599 R22 2.06156 0.00010 -0.00002 0.00024 0.00022 2.06178 R23 2.05607 0.00008 0.00020 -0.00010 0.00010 2.05617 R24 2.06891 -0.00002 -0.00005 -0.00003 -0.00008 2.06883 R25 3.39885 0.00007 0.00005 0.00008 0.00013 3.39897 R26 2.76220 0.00007 -0.00011 0.00015 0.00004 2.76224 R27 2.76801 0.00043 0.00048 0.00004 0.00052 2.76853 R28 2.06523 -0.00004 -0.00005 -0.00002 -0.00007 2.06516 R29 2.06170 0.00003 0.00001 0.00005 0.00007 2.06177 R30 2.05695 -0.00002 0.00005 -0.00006 -0.00001 2.05694 R31 2.65179 0.00000 -0.00024 0.00025 0.00001 2.65181 R32 2.65094 -0.00002 0.00006 -0.00009 -0.00003 2.65091 R33 2.63257 -0.00001 0.00009 -0.00007 0.00002 2.63258 R34 2.05108 0.00002 0.00003 0.00003 0.00006 2.05115 R35 2.62651 0.00003 -0.00007 0.00012 0.00005 2.62656 R36 2.05034 0.00000 -0.00001 0.00001 0.00000 2.05034 R37 2.62713 0.00001 0.00007 -0.00005 0.00001 2.62714 R38 2.54792 0.00007 0.00016 -0.00005 0.00010 2.54803 R39 2.63080 0.00001 -0.00008 0.00008 -0.00001 2.63079 R40 2.04966 0.00000 -0.00002 0.00001 -0.00001 2.04965 R41 2.04913 0.00001 0.00000 0.00003 0.00003 2.04916 R42 2.52778 0.00001 0.00000 0.00010 0.00010 2.52788 R43 2.06220 -0.00019 -0.00007 -0.00045 -0.00052 2.06167 R44 2.84294 -0.00014 -0.00035 -0.00017 -0.00052 2.84242 R45 2.05767 -0.00006 -0.00001 -0.00014 -0.00015 2.05753 R46 2.91219 0.00003 0.00013 -0.00007 0.00006 2.91225 R47 2.70580 -0.00002 0.00018 -0.00004 0.00014 2.70594 R48 2.08529 0.00001 -0.00011 0.00012 0.00001 2.08530 R49 2.89667 -0.00003 -0.00017 0.00010 -0.00006 2.89661 R50 2.07129 0.00003 -0.00004 0.00009 0.00005 2.07134 R51 2.07392 -0.00005 0.00004 -0.00011 -0.00007 2.07385 R52 2.91118 0.00018 0.00012 0.00022 0.00034 2.91152 R53 2.67645 -0.00007 0.00019 -0.00036 -0.00017 2.67628 R54 2.09042 0.00006 -0.00036 0.00048 0.00012 2.09054 R55 2.85727 0.00027 0.00018 0.00029 0.00047 2.85774 R56 2.07637 0.00002 0.00003 -0.00003 0.00000 2.07637 R57 2.07016 -0.00006 -0.00005 0.00000 -0.00005 2.07011 R58 2.54740 0.00012 0.00026 -0.00007 0.00019 2.54760 R59 2.30163 -0.00007 -0.00018 0.00015 -0.00003 2.30160 R60 1.84560 0.00018 0.00012 0.00011 0.00023 1.84583 R61 1.84294 -0.00003 -0.00008 0.00004 -0.00004 1.84290 R62 1.83282 0.00000 0.00002 0.00000 0.00001 1.83283 A1 1.93984 -0.00013 -0.00074 0.00016 -0.00058 1.93926 A2 1.94693 0.00000 0.00043 -0.00068 -0.00025 1.94667 A3 1.88266 0.00001 -0.00021 -0.00008 -0.00029 1.88237 A4 1.91484 0.00009 0.00014 0.00016 0.00030 1.91514 A5 1.89079 0.00005 0.00043 0.00000 0.00043 1.89122 A6 1.88689 -0.00002 -0.00002 0.00046 0.00043 1.88732 A7 1.94277 0.00000 -0.00010 0.00024 0.00014 1.94291 A8 1.93244 0.00001 0.00013 -0.00016 -0.00003 1.93241 A9 1.92064 -0.00001 -0.00019 0.00002 -0.00018 1.92047 A10 1.88574 0.00001 0.00009 0.00001 0.00010 1.88585 A11 1.88544 0.00000 0.00009 -0.00012 -0.00003 1.88541 A12 1.89536 0.00000 -0.00001 0.00001 0.00000 1.89536 A13 1.94948 0.00000 0.00002 0.00013 0.00015 1.94963 A14 1.92666 -0.00003 0.00021 -0.00043 -0.00023 1.92643 A15 1.92452 0.00004 0.00004 0.00003 0.00008 1.92459 A16 1.88593 0.00001 -0.00009 0.00017 0.00008 1.88601 A17 1.88345 -0.00002 -0.00009 0.00002 -0.00006 1.88339 A18 1.89213 -0.00001 -0.00011 0.00010 -0.00001 1.89211 A19 2.13993 0.00038 0.00044 0.00051 0.00095 2.14088 A20 2.01177 -0.00028 -0.00028 -0.00044 -0.00073 2.01105 A21 2.13137 -0.00010 -0.00014 -0.00003 -0.00018 2.13120 A22 2.01965 -0.00021 -0.00024 -0.00022 -0.00046 2.01919 A23 2.09878 0.00024 -0.00014 0.00036 0.00022 2.09900 A24 2.16458 -0.00003 0.00036 -0.00014 0.00023 2.16481 A25 2.11877 0.00009 0.00024 0.00006 0.00031 2.11907 A26 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-0.00121 -1.21646 D120 -1.20584 0.00005 0.00006 0.00081 0.00087 -1.20497 D121 2.95458 -0.00004 0.00052 0.00016 0.00067 2.95526 D122 0.88948 0.00001 0.00070 -0.00008 0.00062 0.89010 D123 2.96005 0.00002 0.00016 -0.00002 0.00014 2.96019 D124 0.83729 -0.00007 0.00061 -0.00067 -0.00006 0.83723 D125 -1.22782 -0.00002 0.00080 -0.00091 -0.00011 -1.22793 D126 0.94835 0.00003 -0.00010 0.00029 0.00020 0.94855 D127 -1.17441 -0.00005 0.00036 -0.00036 0.00000 -1.17441 D128 3.04367 0.00000 0.00055 -0.00061 -0.00006 3.04361 D129 -3.13622 -0.00001 -0.00091 -0.00243 -0.00334 -3.13956 D130 -1.06199 0.00007 -0.00116 -0.00156 -0.00272 -1.06471 D131 1.00229 0.00000 -0.00135 -0.00185 -0.00320 0.99909 D132 -1.05478 -0.00012 -0.00120 -0.00263 -0.00383 -1.05860 D133 1.01945 -0.00004 -0.00144 -0.00177 -0.00321 1.01624 D134 3.08373 -0.00011 -0.00164 -0.00205 -0.00369 3.08004 D135 1.03665 -0.00001 -0.00054 -0.00262 -0.00315 1.03349 D136 3.11087 0.00007 -0.00078 -0.00176 -0.00253 3.10833 D137 -1.10803 0.00000 -0.00098 -0.00204 -0.00302 -1.11105 D138 -3.12798 0.00003 0.00138 0.00316 0.00454 -3.12345 D139 1.01044 0.00009 0.00147 0.00355 0.00502 1.01546 D140 -1.06410 0.00000 0.00043 0.00406 0.00448 -1.05962 D141 -2.81324 -0.00004 -0.00005 0.00032 0.00027 -2.81297 D142 0.33623 0.00010 0.00170 0.00063 0.00233 0.33857 D143 1.38044 -0.00010 0.00040 -0.00073 -0.00032 1.38011 D144 -1.75327 0.00004 0.00215 -0.00042 0.00174 -1.75153 D145 -0.63038 -0.00006 0.00038 -0.00050 -0.00011 -0.63049 D146 2.51910 0.00008 0.00213 -0.00018 0.00195 2.52105 D147 -3.11492 0.00020 0.00349 0.00196 0.00545 -3.10947 D148 0.01908 0.00007 0.00181 0.00166 0.00347 0.02255 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.073353 0.001800 NO RMS Displacement 0.016329 0.001200 NO Predicted change in Energy=-9.920532D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.159548 -3.208412 -0.381918 2 6 0 -0.405205 -4.242978 0.729252 3 1 0 -0.196659 -3.821638 1.719132 4 1 0 -1.444220 -4.583438 0.717979 5 1 0 0.248462 -5.110729 0.585475 6 6 0 -0.411362 -3.819565 -1.775569 7 1 0 -0.188090 -3.106127 -2.577544 8 1 0 0.217719 -4.704756 -1.923401 9 1 0 -1.459743 -4.119958 -1.874305 10 6 0 -1.029889 -1.973022 -0.197613 11 6 0 -0.515630 -0.659686 -0.275183 12 6 0 -1.455923 0.381565 -0.071509 13 7 0 -2.737977 0.118391 0.218684 14 6 0 -3.117821 -1.162499 0.233770 15 7 0 -2.327089 -2.217435 0.030599 16 7 0 -4.464266 -1.427382 0.521996 17 6 0 -4.880374 -2.830552 0.679418 18 1 0 -4.226526 -3.297084 1.417804 19 1 0 -5.910292 -2.843851 1.030145 20 1 0 -4.802291 -3.388735 -0.259132 21 16 0 -5.680493 -0.321846 -0.045686 22 6 0 -5.576388 1.044878 1.118961 23 1 0 -6.357738 1.750519 0.825955 24 1 0 -5.765638 0.656936 2.120985 25 1 0 -4.585239 1.486566 1.033308 26 8 0 -5.333319 0.158942 -1.381698 27 8 0 -6.950596 -1.014128 0.186559 28 6 0 -1.127172 1.834234 -0.149130 29 6 0 -1.604014 2.700776 0.846315 30 6 0 -1.357631 4.070608 0.786395 31 6 0 -0.643388 4.570141 -0.296280 32 6 0 -0.170053 3.744636 -1.309796 33 6 0 -0.410459 2.375927 -1.226507 34 1 0 -0.044898 1.725938 -2.013741 35 1 0 0.376359 4.175128 -2.141982 36 9 0 -0.405029 5.895363 -0.367274 37 1 0 -1.709256 4.748161 1.557429 38 1 0 -2.164589 2.291017 1.680574 39 6 0 0.927369 -0.436296 -0.529810 40 6 0 1.744988 0.332446 0.198182 41 6 0 3.211399 0.507476 -0.087219 42 6 0 4.058963 -0.013468 1.089740 43 6 0 5.578683 0.038187 0.896560 44 6 0 6.077010 -0.962550 -0.163623 45 6 0 7.577258 -0.906471 -0.345334 46 8 0 7.974464 -1.453618 -1.511657 47 1 0 8.949609 -1.399438 -1.527290 48 8 0 8.368727 -0.438391 0.453344 49 1 0 5.822499 -1.981173 0.160292 50 1 0 5.601253 -0.811671 -1.138770 51 8 0 6.155602 -0.240457 2.159578 52 1 0 7.120435 -0.188130 2.027603 53 1 0 5.873667 1.053531 0.571160 54 1 0 3.824611 0.583752 1.978480 55 1 0 3.772249 -1.048923 1.313325 56 8 0 3.409184 1.908315 -0.308424 57 1 0 4.361788 2.071818 -0.389071 58 1 0 3.458484 -0.057188 -1.002534 59 1 0 1.369278 0.887869 1.055985 60 1 0 1.351034 -0.971605 -1.380816 61 1 0 0.888834 -2.898130 -0.325776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687428 0.0545117 0.0438281 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.6286901667 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001210 -0.000027 0.000506 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634223 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077327 0.000132397 0.000005086 2 6 0.000021957 -0.000001781 0.000013943 3 1 -0.000013291 0.000015038 0.000001141 4 1 -0.000000374 -0.000000651 0.000007703 5 1 -0.000017022 0.000002018 0.000000693 6 6 0.000012398 -0.000040025 0.000014211 7 1 0.000012523 -0.000021459 0.000026361 8 1 -0.000005067 0.000006816 0.000009888 9 1 -0.000005151 0.000014476 0.000012661 10 6 0.000159989 -0.000074338 0.000018668 11 6 -0.000011787 0.000047100 -0.000023804 12 6 -0.000035392 -0.000020424 0.000018701 13 7 0.000021983 -0.000002929 0.000086000 14 6 -0.000062740 0.000105405 -0.000047921 15 7 -0.000014324 -0.000041005 -0.000020095 16 7 -0.000032152 -0.000051397 -0.000053464 17 6 -0.000028451 0.000003813 -0.000051908 18 1 0.000003962 -0.000002536 -0.000005900 19 1 0.000021497 0.000005641 0.000010908 20 1 -0.000007061 0.000008322 -0.000002412 21 16 -0.000065896 -0.000052261 -0.000070162 22 6 0.000004431 0.000003763 -0.000016544 23 1 -0.000006279 -0.000002339 0.000012357 24 1 -0.000000241 -0.000003627 0.000001025 25 1 0.000008431 -0.000007304 -0.000002481 26 8 -0.000002455 -0.000009350 -0.000019134 27 8 0.000062711 0.000028297 0.000103649 28 6 0.000059879 0.000033678 0.000020843 29 6 0.000002639 -0.000021110 -0.000035558 30 6 -0.000002060 -0.000021213 0.000022721 31 6 -0.000019037 0.000022413 0.000018872 32 6 0.000011650 0.000009544 -0.000013775 33 6 -0.000014257 -0.000021461 -0.000002958 34 1 0.000015057 0.000008397 -0.000006668 35 1 0.000001180 -0.000001171 0.000004625 36 9 0.000005646 -0.000007394 -0.000036104 37 1 0.000001143 -0.000000629 0.000003964 38 1 -0.000010813 -0.000002470 -0.000004185 39 6 0.000009362 -0.000032369 -0.000049200 40 6 -0.000003797 0.000051213 0.000084821 41 6 0.000066373 0.000018713 -0.000056437 42 6 -0.000002383 0.000038523 0.000010248 43 6 0.000003029 0.000003078 -0.000016191 44 6 -0.000030155 0.000003562 0.000042914 45 6 0.000114228 -0.000030493 -0.000116077 46 8 -0.000051181 0.000015421 0.000000801 47 1 -0.000031844 -0.000029378 0.000018143 48 8 0.000059663 0.000059938 0.000081927 49 1 0.000003462 -0.000007959 -0.000000666 50 1 0.000026415 -0.000006626 -0.000006738 51 8 -0.000095141 -0.000015790 -0.000080084 52 1 -0.000018585 -0.000023055 0.000066914 53 1 -0.000006794 0.000011321 0.000009878 54 1 -0.000004410 -0.000019942 0.000008606 55 1 -0.000008432 0.000021055 -0.000001543 56 8 -0.000027674 -0.000041661 0.000069980 57 1 0.000001054 0.000004557 -0.000009759 58 1 -0.000022458 -0.000029889 -0.000011954 59 1 -0.000022961 -0.000020003 -0.000038054 60 1 0.000032921 -0.000019041 -0.000009431 61 1 0.000013407 0.000008582 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159989 RMS 0.000037184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000275757 RMS 0.000035832 Search for a local minimum. Step number 30 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 DE= -9.59D-06 DEPred=-9.92D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 7.9631D-01 1.3772D-01 Trust test= 9.66D-01 RLast= 4.59D-02 DXMaxT set to 4.73D-01 ITU= 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 ITU= -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00159 0.00227 0.00236 0.00240 Eigenvalues --- 0.00250 0.00253 0.00299 0.00376 0.00446 Eigenvalues --- 0.00467 0.00487 0.00514 0.00672 0.00774 Eigenvalues --- 0.01096 0.01116 0.01260 0.01339 0.01350 Eigenvalues --- 0.01528 0.01667 0.01751 0.01763 0.01764 Eigenvalues --- 0.01764 0.01765 0.01767 0.01771 0.01793 Eigenvalues --- 0.01840 0.01968 0.02209 0.02330 0.02806 Eigenvalues --- 0.03138 0.03378 0.03467 0.03902 0.04097 Eigenvalues --- 0.04256 0.04382 0.04678 0.04830 0.04967 Eigenvalues --- 0.04983 0.05177 0.05361 0.05403 0.05422 Eigenvalues --- 0.05474 0.05548 0.05576 0.06102 0.06411 Eigenvalues --- 0.07014 0.07058 0.07446 0.07742 0.08780 Eigenvalues --- 0.08810 0.09286 0.09532 0.12435 0.12808 Eigenvalues --- 0.13339 0.15200 0.15576 0.15619 0.15785 Eigenvalues --- 0.15838 0.15938 0.15959 0.15987 0.15996 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16008 0.16015 0.16024 0.16038 0.16271 Eigenvalues --- 0.16392 0.16495 0.16723 0.17295 0.17475 Eigenvalues --- 0.18142 0.18791 0.19531 0.19832 0.21426 Eigenvalues --- 0.21807 0.21989 0.22074 0.22339 0.23037 Eigenvalues --- 0.23468 0.23785 0.23995 0.24347 0.24864 Eigenvalues --- 0.24970 0.25001 0.25176 0.25297 0.25815 Eigenvalues --- 0.26032 0.26789 0.27340 0.27662 0.28146 Eigenvalues --- 0.28273 0.28347 0.28430 0.28536 0.28552 Eigenvalues --- 0.28682 0.28733 0.29115 0.30115 0.30591 Eigenvalues --- 0.31904 0.32078 0.32362 0.32582 0.33023 Eigenvalues --- 0.33564 0.33935 0.34305 0.34572 0.34651 Eigenvalues --- 0.34709 0.34733 0.34777 0.34781 0.34800 Eigenvalues --- 0.34806 0.34810 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34815 0.34817 Eigenvalues --- 0.34821 0.34830 0.34851 0.34946 0.34977 Eigenvalues --- 0.35098 0.36108 0.37378 0.38302 0.38683 Eigenvalues --- 0.39824 0.39864 0.40101 0.40313 0.41153 Eigenvalues --- 0.41627 0.41688 0.41743 0.41815 0.42165 Eigenvalues --- 0.42796 0.44927 0.48203 0.51254 0.59100 Eigenvalues --- 0.64783 0.75880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.61216993D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79798 0.07943 0.05722 0.04626 0.01911 Iteration 1 RMS(Cart)= 0.00442735 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90636 0.00001 -0.00005 0.00016 0.00011 2.90646 R2 2.91483 -0.00001 0.00009 -0.00026 -0.00017 2.91465 R3 2.87689 0.00003 -0.00014 0.00038 0.00024 2.87713 R4 2.06882 -0.00001 0.00002 -0.00009 -0.00007 2.06875 R5 2.07085 -0.00002 -0.00001 -0.00004 -0.00005 2.07080 R6 2.06629 0.00000 -0.00001 0.00004 0.00003 2.06631 R7 2.07090 0.00001 0.00002 0.00000 0.00002 2.07092 R8 2.07182 -0.00004 -0.00002 0.00001 -0.00001 2.07182 R9 2.07109 0.00001 0.00002 -0.00004 -0.00002 2.07107 R10 2.06930 0.00001 0.00000 0.00005 0.00005 2.06935 R11 2.66936 0.00007 -0.00006 0.00028 0.00023 2.66958 R12 2.53149 -0.00012 -0.00008 -0.00009 -0.00017 2.53132 R13 2.67904 0.00002 -0.00002 0.00008 0.00006 2.67910 R14 2.80099 0.00003 -0.00013 0.00043 0.00030 2.80129 R15 2.53332 0.00000 0.00003 -0.00009 -0.00006 2.53326 R16 2.81838 0.00003 0.00007 -0.00008 -0.00001 2.81837 R17 2.52488 -0.00010 0.00005 -0.00035 -0.00030 2.52458 R18 2.52080 -0.00007 0.00002 -0.00021 -0.00019 2.52061 R19 2.64976 -0.00011 -0.00013 -0.00002 -0.00015 2.64961 R20 2.78170 -0.00005 0.00000 -0.00015 -0.00015 2.78154 R21 3.28599 -0.00004 -0.00018 0.00020 0.00002 3.28601 R22 2.06178 0.00000 -0.00006 0.00018 0.00013 2.06191 R23 2.05617 0.00002 0.00005 -0.00003 0.00001 2.05618 R24 2.06883 0.00001 0.00000 0.00001 0.00001 2.06885 R25 3.39897 0.00000 -0.00001 0.00007 0.00006 3.39903 R26 2.76224 0.00000 -0.00012 -0.00017 -0.00029 2.76196 R27 2.76853 0.00013 -0.00004 0.00014 0.00011 2.76864 R28 2.06516 -0.00001 0.00000 -0.00004 -0.00004 2.06512 R29 2.06177 0.00000 -0.00001 0.00003 0.00002 2.06178 R30 2.05694 0.00000 0.00002 -0.00001 0.00001 2.05694 R31 2.65181 0.00000 -0.00007 0.00012 0.00005 2.65186 R32 2.65091 0.00001 0.00003 -0.00005 -0.00003 2.65088 R33 2.63258 -0.00001 0.00003 -0.00005 -0.00002 2.63256 R34 2.05115 -0.00001 0.00000 0.00001 0.00001 2.05115 R35 2.62656 0.00002 -0.00002 0.00014 0.00011 2.62667 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62714 -0.00001 0.00002 -0.00001 0.00001 2.62715 R38 2.54803 0.00003 0.00002 0.00006 0.00009 2.54811 R39 2.63079 0.00001 -0.00002 0.00008 0.00006 2.63086 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04916 -0.00001 -0.00001 0.00002 0.00002 2.04918 R42 2.52788 -0.00003 -0.00003 0.00000 -0.00003 2.52786 R43 2.06167 -0.00004 0.00009 -0.00036 -0.00027 2.06140 R44 2.84242 0.00002 0.00001 -0.00006 -0.00005 2.84237 R45 2.05753 -0.00001 0.00003 -0.00010 -0.00007 2.05746 R46 2.91225 -0.00002 0.00001 -0.00007 -0.00006 2.91219 R47 2.70594 -0.00007 0.00003 -0.00020 -0.00017 2.70577 R48 2.08530 0.00001 -0.00003 0.00007 0.00004 2.08534 R49 2.89661 0.00003 -0.00004 0.00008 0.00004 2.89665 R50 2.07134 0.00000 -0.00002 0.00005 0.00003 2.07137 R51 2.07385 -0.00001 0.00003 -0.00008 -0.00005 2.07380 R52 2.91152 -0.00009 -0.00003 -0.00013 -0.00016 2.91136 R53 2.67628 0.00001 0.00009 -0.00018 -0.00008 2.67619 R54 2.09054 0.00000 -0.00013 0.00023 0.00010 2.09064 R55 2.85774 -0.00006 -0.00004 0.00002 -0.00002 2.85773 R56 2.07637 0.00000 0.00001 -0.00001 0.00000 2.07637 R57 2.07011 -0.00002 0.00000 -0.00004 -0.00005 2.07006 R58 2.54760 0.00007 0.00004 0.00019 0.00023 2.54782 R59 2.30160 -0.00009 -0.00003 0.00000 -0.00004 2.30156 R60 1.84583 0.00003 -0.00001 0.00017 0.00016 1.84600 R61 1.84290 -0.00001 -0.00001 0.00001 0.00000 1.84290 R62 1.83283 0.00000 0.00001 0.00000 0.00001 1.83284 A1 1.93926 -0.00007 -0.00004 -0.00022 -0.00027 1.93899 A2 1.94667 -0.00001 0.00014 -0.00029 -0.00016 1.94652 A3 1.88237 0.00002 0.00002 -0.00012 -0.00010 1.88227 A4 1.91514 0.00007 -0.00006 0.00034 0.00027 1.91541 A5 1.89122 0.00002 0.00004 0.00014 0.00018 1.89140 A6 1.88732 -0.00002 -0.00009 0.00017 0.00008 1.88740 A7 1.94291 -0.00001 -0.00006 0.00009 0.00004 1.94295 A8 1.93241 0.00001 0.00005 0.00003 0.00008 1.93249 A9 1.92047 -0.00002 -0.00003 -0.00011 -0.00014 1.92032 A10 1.88585 0.00000 0.00000 0.00006 0.00006 1.88591 A11 1.88541 0.00001 0.00004 -0.00008 -0.00004 1.88537 A12 1.89536 0.00000 0.00000 0.00000 0.00001 1.89536 A13 1.94963 0.00000 -0.00004 0.00006 0.00002 1.94965 A14 1.92643 0.00001 0.00010 -0.00019 -0.00008 1.92635 A15 1.92459 0.00002 0.00001 0.00010 0.00010 1.92470 A16 1.88601 0.00000 -0.00004 0.00007 0.00003 1.88604 A17 1.88339 -0.00001 0.00000 -0.00003 -0.00003 1.88336 A18 1.89211 -0.00001 -0.00003 -0.00001 -0.00004 1.89207 A19 2.14088 0.00010 -0.00016 0.00058 0.00042 2.14130 A20 2.01105 -0.00010 0.00012 -0.00052 -0.00040 2.01064 A21 2.13120 0.00000 0.00003 -0.00006 -0.00003 2.13117 A22 2.01919 -0.00003 0.00003 -0.00021 -0.00018 2.01901 A23 2.09900 0.00001 -0.00013 0.00034 0.00020 2.09921 A24 2.16481 0.00002 0.00010 -0.00014 -0.00004 2.16477 A25 2.11907 -0.00001 -0.00001 0.00011 0.00010 2.11918 A26 2.16725 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0.00063 0.00064 2.95589 D122 0.89010 0.00000 0.00008 0.00015 0.00023 0.89033 D123 2.96019 -0.00003 0.00004 -0.00020 -0.00015 2.96004 D124 0.83723 0.00003 0.00020 -0.00008 0.00012 0.83735 D125 -1.22793 -0.00001 0.00028 -0.00056 -0.00028 -1.22821 D126 0.94855 -0.00003 -0.00006 0.00000 -0.00006 0.94848 D127 -1.17441 0.00003 0.00010 0.00012 0.00021 -1.17420 D128 3.04361 -0.00001 0.00017 -0.00037 -0.00020 3.04342 D129 -3.13956 0.00002 0.00057 0.00215 0.00273 -3.13683 D130 -1.06471 -0.00003 0.00040 0.00164 0.00203 -1.06268 D131 0.99909 0.00002 0.00043 0.00195 0.00238 1.00147 D132 -1.05860 0.00006 0.00059 0.00220 0.00279 -1.05581 D133 1.01624 0.00001 0.00041 0.00168 0.00210 1.01834 D134 3.08004 0.00006 0.00045 0.00200 0.00244 3.08248 D135 1.03349 0.00001 0.00066 0.00187 0.00252 1.03602 D136 3.10833 -0.00004 0.00048 0.00135 0.00183 3.11016 D137 -1.11105 0.00000 0.00051 0.00166 0.00217 -1.10888 D138 -3.12345 -0.00003 -0.00007 -0.00811 -0.00819 -3.13163 D139 1.01546 -0.00008 -0.00014 -0.00806 -0.00819 1.00727 D140 -1.05962 -0.00001 -0.00035 -0.00732 -0.00767 -1.06728 D141 -2.81297 -0.00003 0.00005 -0.00153 -0.00148 -2.81446 D142 0.33857 0.00000 0.00008 0.00008 0.00017 0.33873 D143 1.38011 0.00002 0.00028 -0.00120 -0.00092 1.37919 D144 -1.75153 0.00005 0.00031 0.00041 0.00073 -1.75081 D145 -0.63049 -0.00005 0.00024 -0.00168 -0.00145 -0.63194 D146 2.52105 -0.00001 0.00027 -0.00007 0.00020 2.52125 D147 -3.10947 0.00005 0.00093 0.00182 0.00275 -3.10672 D148 0.02255 0.00001 0.00090 0.00027 0.00117 0.02372 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022505 0.001800 NO RMS Displacement 0.004427 0.001200 NO Predicted change in Energy=-2.125304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.161819 -3.209159 -0.385979 2 6 0 -0.403959 -4.241611 0.728006 3 1 0 -0.191826 -3.818549 1.716360 4 1 0 -1.443082 -4.581900 0.720964 5 1 0 0.249058 -5.109740 0.583500 6 6 0 -0.419212 -3.823012 -1.777322 7 1 0 -0.198436 -3.111427 -2.581626 8 1 0 0.208737 -4.708927 -1.925552 9 1 0 -1.468155 -4.122963 -1.871628 10 6 0 -1.030889 -1.972902 -0.200446 11 6 0 -0.516049 -0.659690 -0.278430 12 6 0 -1.455914 0.381840 -0.073981 13 7 0 -2.737811 0.119154 0.217203 14 6 0 -3.118121 -1.161440 0.231795 15 7 0 -2.328005 -2.216666 0.028410 16 7 0 -4.463874 -1.426308 0.522861 17 6 0 -4.879117 -2.829730 0.679571 18 1 0 -4.225479 -3.296468 1.418112 19 1 0 -5.909241 -2.843752 1.029682 20 1 0 -4.800175 -3.387247 -0.259310 21 16 0 -5.681229 -0.320767 -0.042415 22 6 0 -5.576470 1.044878 1.123485 23 1 0 -6.358441 1.750415 0.831965 24 1 0 -5.764519 0.655938 2.125359 25 1 0 -4.585612 1.487107 1.037233 26 8 0 -5.335753 0.161141 -1.378298 27 8 0 -6.950653 -1.014125 0.190680 28 6 0 -1.126803 1.834463 -0.150801 29 6 0 -1.599618 2.700011 0.847465 30 6 0 -1.352637 4.069765 0.788453 31 6 0 -0.642009 4.570371 -0.296181 32 6 0 -0.172659 3.745854 -1.312356 33 6 0 -0.413466 2.377130 -1.229908 34 1 0 -0.050941 1.727953 -2.019224 35 1 0 0.371118 4.177013 -2.145919 36 9 0 -0.402949 5.895565 -0.366206 37 1 0 -1.701102 4.746478 1.561653 38 1 0 -2.157393 2.289451 1.683211 39 6 0 0.927142 -0.436646 -0.533184 40 6 0 1.744818 0.332202 0.194605 41 6 0 3.211501 0.506468 -0.089730 42 6 0 4.057881 -0.016362 1.087203 43 6 0 5.577838 0.036880 0.896152 44 6 0 6.078364 -0.960731 -0.165818 45 6 0 7.579296 -0.904797 -0.341755 46 8 0 7.981250 -1.449647 -1.507665 47 1 0 8.956689 -1.398054 -1.518341 48 8 0 8.367721 -0.439995 0.461803 49 1 0 5.822372 -1.980236 0.154131 50 1 0 5.605633 -0.806293 -1.141851 51 8 0 6.153562 -0.244858 2.158980 52 1 0 7.118668 -0.198973 2.026623 53 1 0 5.872816 1.053173 0.573546 54 1 0 3.821890 0.578314 1.977233 55 1 0 3.771687 -1.052588 1.307725 56 8 0 3.410385 1.907264 -0.309637 57 1 0 4.363086 2.070619 -0.389506 58 1 0 3.458973 -0.057667 -1.005292 59 1 0 1.369317 0.888232 1.052061 60 1 0 1.350795 -0.972478 -1.383682 61 1 0 0.886915 -2.899448 -0.334188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687328 0.0544989 0.0438211 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5235354453 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000033 0.000075 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634296 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008608 0.000103413 -0.000031783 2 6 0.000014120 -0.000010284 -0.000005666 3 1 -0.000000014 0.000002518 -0.000005230 4 1 -0.000001515 0.000006680 0.000000400 5 1 -0.000006656 0.000003180 0.000010250 6 6 0.000003597 0.000009922 0.000012667 7 1 0.000006801 -0.000023329 0.000021779 8 1 -0.000013601 0.000003884 0.000008036 9 1 -0.000005661 -0.000003905 -0.000008405 10 6 -0.000035709 0.000003068 -0.000022378 11 6 -0.000025597 -0.000010846 -0.000017688 12 6 -0.000003077 -0.000078548 0.000007680 13 7 -0.000000242 0.000115939 -0.000009258 14 6 0.000165433 -0.000164289 0.000025322 15 7 -0.000113146 -0.000025126 -0.000005257 16 7 -0.000052858 0.000038185 -0.000051777 17 6 0.000005950 0.000016732 0.000038742 18 1 0.000003104 0.000037754 -0.000030204 19 1 0.000015295 -0.000003502 0.000012253 20 1 0.000009748 -0.000008171 0.000018407 21 16 0.000035812 -0.000172325 0.000128553 22 6 -0.000018022 -0.000003987 -0.000003302 23 1 -0.000000953 0.000006155 -0.000002954 24 1 -0.000014038 0.000000859 0.000004498 25 1 -0.000005313 -0.000010459 -0.000015503 26 8 -0.000086516 0.000111096 -0.000107616 27 8 0.000072190 0.000055195 0.000018181 28 6 0.000024947 0.000026360 -0.000054503 29 6 -0.000024567 -0.000018205 0.000004652 30 6 -0.000026344 0.000011128 -0.000011918 31 6 -0.000008602 -0.000017741 0.000024492 32 6 0.000016757 0.000005950 -0.000007720 33 6 -0.000005497 -0.000030387 -0.000005959 34 1 0.000000605 -0.000002748 0.000010079 35 1 0.000004531 0.000000709 -0.000003248 36 9 0.000005353 -0.000006113 0.000006954 37 1 0.000001857 -0.000000047 0.000000611 38 1 -0.000001240 0.000005223 -0.000003201 39 6 0.000133725 0.000007432 -0.000009183 40 6 0.000016325 0.000022905 0.000047267 41 6 -0.000026102 0.000022670 -0.000055261 42 6 0.000001190 0.000011404 -0.000032716 43 6 0.000010201 -0.000059608 -0.000029799 44 6 -0.000027704 0.000014502 -0.000010770 45 6 -0.000141912 -0.000006581 0.000113010 46 8 0.000050975 -0.000022125 -0.000040329 47 1 0.000051429 0.000037304 0.000008749 48 8 -0.000059450 -0.000000692 -0.000007327 49 1 -0.000021732 -0.000000964 0.000008033 50 1 -0.000014039 -0.000006174 -0.000005547 51 8 0.000062592 0.000027547 0.000115871 52 1 0.000044809 0.000005316 -0.000109425 53 1 0.000026034 0.000006234 0.000015675 54 1 -0.000011926 -0.000008121 -0.000007179 55 1 -0.000003067 0.000001581 0.000009508 56 8 0.000014217 -0.000004958 0.000020488 57 1 0.000002679 -0.000006858 0.000032455 58 1 -0.000018081 -0.000014548 -0.000007859 59 1 0.000014673 -0.000003841 -0.000017309 60 1 -0.000045768 0.000002779 0.000016370 61 1 -0.000004607 0.000000859 -0.000004708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172325 RMS 0.000042566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000287750 RMS 0.000038578 Search for a local minimum. Step number 31 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 DE= -7.35D-07 DEPred=-2.13D-06 R= 3.46D-01 Trust test= 3.46D-01 RLast= 2.25D-02 DXMaxT set to 4.73D-01 ITU= 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00155 0.00226 0.00236 0.00237 Eigenvalues --- 0.00243 0.00253 0.00291 0.00414 0.00442 Eigenvalues --- 0.00466 0.00483 0.00509 0.00679 0.00782 Eigenvalues --- 0.01093 0.01244 0.01312 0.01345 0.01442 Eigenvalues --- 0.01537 0.01663 0.01760 0.01764 0.01764 Eigenvalues --- 0.01765 0.01766 0.01769 0.01777 0.01810 Eigenvalues --- 0.01856 0.01959 0.02103 0.02373 0.02825 Eigenvalues --- 0.03113 0.03399 0.03602 0.03914 0.04175 Eigenvalues --- 0.04254 0.04582 0.04690 0.04829 0.04976 Eigenvalues --- 0.04997 0.05170 0.05307 0.05402 0.05407 Eigenvalues --- 0.05469 0.05548 0.05570 0.06103 0.06411 Eigenvalues --- 0.07038 0.07260 0.07453 0.07737 0.08765 Eigenvalues --- 0.08801 0.09304 0.09589 0.12417 0.12742 Eigenvalues --- 0.13608 0.14733 0.15397 0.15586 0.15770 Eigenvalues --- 0.15823 0.15920 0.15964 0.15988 0.15996 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16007 Eigenvalues --- 0.16008 0.16018 0.16027 0.16049 0.16316 Eigenvalues --- 0.16353 0.16485 0.16846 0.17300 0.17474 Eigenvalues --- 0.18141 0.18839 0.19531 0.19817 0.21415 Eigenvalues --- 0.21831 0.22004 0.22079 0.22273 0.23032 Eigenvalues --- 0.23505 0.23959 0.24199 0.24526 0.24870 Eigenvalues --- 0.24951 0.25008 0.25181 0.25222 0.25794 Eigenvalues --- 0.26059 0.26780 0.27474 0.27619 0.28162 Eigenvalues --- 0.28248 0.28275 0.28433 0.28536 0.28562 Eigenvalues --- 0.28713 0.28983 0.29182 0.30166 0.30622 Eigenvalues --- 0.31771 0.32030 0.32443 0.32555 0.33059 Eigenvalues --- 0.33899 0.34237 0.34560 0.34592 0.34669 Eigenvalues --- 0.34707 0.34740 0.34774 0.34799 0.34801 Eigenvalues --- 0.34807 0.34809 0.34812 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34815 0.34816 0.34819 Eigenvalues --- 0.34821 0.34827 0.34885 0.34958 0.35066 Eigenvalues --- 0.35464 0.37359 0.37551 0.38303 0.38694 Eigenvalues --- 0.39825 0.39861 0.40265 0.40571 0.41106 Eigenvalues --- 0.41672 0.41692 0.41781 0.41837 0.42174 Eigenvalues --- 0.43548 0.45471 0.48227 0.50554 0.59056 Eigenvalues --- 0.64781 0.75946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-9.04697128D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.54685 0.48166 -0.01477 -0.02023 0.00649 Iteration 1 RMS(Cart)= 0.00165055 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000197 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 2.90646 0.00001 -0.00005 0.00010 0.00006 2.90652 R2 2.91465 0.00001 0.00007 -0.00008 -0.00001 2.91464 R3 2.87713 -0.00004 -0.00012 0.00006 -0.00006 2.87707 R4 2.06875 0.00001 0.00003 -0.00005 -0.00002 2.06873 R5 2.07080 0.00000 0.00002 -0.00002 0.00000 2.07080 R6 2.06631 0.00000 -0.00001 0.00001 0.00000 2.06632 R7 2.07092 0.00001 -0.00001 0.00002 0.00001 2.07093 R8 2.07182 -0.00003 0.00002 -0.00002 0.00000 2.07181 R9 2.07107 0.00001 0.00000 0.00001 0.00001 2.07109 R10 2.06935 -0.00001 -0.00002 0.00000 -0.00002 2.06934 R11 2.66958 -0.00003 -0.00012 0.00008 -0.00004 2.66955 R12 2.53132 -0.00001 0.00007 -0.00015 -0.00007 2.53125 R13 2.67910 -0.00005 -0.00003 0.00000 -0.00003 2.67907 R14 2.80129 -0.00008 -0.00012 0.00001 -0.00010 2.80119 R15 2.53326 0.00003 0.00003 0.00005 0.00009 2.53334 R16 2.81837 0.00002 0.00001 0.00005 0.00006 2.81843 R17 2.52458 0.00006 0.00013 -0.00010 0.00003 2.52461 R18 2.52061 0.00008 0.00008 -0.00002 0.00006 2.52067 R19 2.64961 0.00001 0.00010 -0.00010 0.00000 2.64961 R20 2.78154 0.00003 0.00006 -0.00007 -0.00001 2.78154 R21 3.28601 -0.00003 0.00000 -0.00007 -0.00007 3.28594 R22 2.06191 -0.00004 -0.00005 0.00000 -0.00005 2.06186 R23 2.05618 0.00002 0.00000 0.00003 0.00003 2.05621 R24 2.06885 0.00000 -0.00001 0.00002 0.00001 2.06885 R25 3.39903 -0.00002 -0.00002 -0.00003 -0.00005 3.39898 R26 2.76196 0.00017 0.00012 0.00009 0.00020 2.76216 R27 2.76864 0.00007 -0.00006 0.00015 0.00009 2.76873 R28 2.06512 0.00001 0.00001 -0.00001 0.00000 2.06512 R29 2.06178 -0.00001 -0.00001 0.00000 -0.00001 2.06178 R30 2.05694 0.00002 -0.00001 0.00002 0.00001 2.05696 R31 2.65186 -0.00004 -0.00002 -0.00001 -0.00003 2.65183 R32 2.65088 -0.00001 0.00001 -0.00002 -0.00001 2.65088 R33 2.63256 -0.00001 0.00001 -0.00003 -0.00002 2.63254 R34 2.05115 -0.00001 0.00000 -0.00001 -0.00002 2.05114 R35 2.62667 -0.00003 -0.00005 0.00003 -0.00002 2.62665 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62715 -0.00003 0.00000 -0.00004 -0.00004 2.62711 R38 2.54811 -0.00001 -0.00004 0.00002 -0.00001 2.54810 R39 2.63086 -0.00001 -0.00002 0.00002 0.00000 2.63086 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04918 0.00000 -0.00001 0.00000 0.00000 2.04917 R42 2.52786 -0.00002 0.00001 -0.00003 -0.00002 2.52784 R43 2.06140 0.00005 0.00011 -0.00010 0.00001 2.06141 R44 2.84237 0.00003 0.00001 0.00004 0.00005 2.84243 R45 2.05746 0.00002 0.00002 -0.00001 0.00002 2.05748 R46 2.91219 0.00000 0.00003 -0.00002 0.00001 2.91220 R47 2.70577 -0.00005 0.00008 -0.00023 -0.00015 2.70562 R48 2.08534 0.00001 -0.00002 0.00003 0.00002 2.08536 R49 2.89665 -0.00001 -0.00002 0.00003 0.00001 2.89666 R50 2.07137 0.00000 -0.00001 0.00001 0.00000 2.07137 R51 2.07380 0.00001 0.00002 -0.00002 0.00000 2.07379 R52 2.91136 0.00016 0.00009 0.00017 0.00026 2.91162 R53 2.67619 0.00000 0.00003 -0.00005 -0.00002 2.67617 R54 2.09064 -0.00001 -0.00004 0.00005 0.00001 2.09065 R55 2.85773 0.00003 0.00002 0.00000 0.00002 2.85774 R56 2.07637 0.00001 0.00000 0.00001 0.00001 2.07638 R57 2.07006 0.00000 0.00002 -0.00004 -0.00002 2.07004 R58 2.54782 -0.00010 -0.00010 -0.00005 -0.00014 2.54768 R59 2.30156 0.00000 0.00003 -0.00003 -0.00001 2.30155 R60 1.84600 -0.00006 -0.00006 0.00000 -0.00007 1.84593 R61 1.84290 0.00002 0.00000 0.00002 0.00002 1.84292 R62 1.83284 -0.00002 -0.00001 -0.00003 -0.00003 1.83281 A1 1.93899 -0.00002 0.00013 -0.00017 -0.00004 1.93896 A2 1.94652 -0.00003 0.00005 -0.00022 -0.00017 1.94635 A3 1.88227 0.00001 0.00004 -0.00008 -0.00004 1.88223 A4 1.91541 0.00005 -0.00014 0.00028 0.00014 1.91555 A5 1.89140 0.00000 -0.00007 0.00014 0.00007 1.89147 A6 1.88740 0.00000 -0.00002 0.00006 0.00004 1.88744 A7 1.94295 -0.00001 0.00000 0.00001 0.00001 1.94296 A8 1.93249 -0.00001 -0.00003 0.00000 -0.00003 1.93246 A9 1.92032 0.00000 0.00005 -0.00007 -0.00002 1.92030 A10 1.88591 0.00001 -0.00003 0.00007 0.00004 1.88594 A11 1.88537 0.00000 0.00002 -0.00001 0.00000 1.88537 A12 1.89536 0.00000 0.00000 0.00000 0.00000 1.89537 A13 1.94965 0.00000 0.00000 -0.00002 -0.00002 1.94963 A14 1.92635 0.00001 0.00002 0.00001 0.00003 1.92638 A15 1.92470 0.00000 -0.00004 0.00006 0.00002 1.92472 A16 1.88604 -0.00001 -0.00001 -0.00001 -0.00002 1.88602 A17 1.88336 0.00000 0.00002 -0.00003 -0.00002 1.88334 A18 1.89207 0.00000 0.00002 -0.00001 0.00001 1.89207 A19 2.14130 0.00003 -0.00021 0.00024 0.00003 2.14133 A20 2.01064 -0.00003 0.00019 -0.00028 -0.00009 2.01055 A21 2.13117 0.00001 0.00002 0.00004 0.00006 2.13123 A22 2.01901 0.00003 0.00007 -0.00005 0.00002 2.01903 A23 2.09921 0.00002 -0.00010 0.00003 -0.00007 2.09914 A24 2.16477 -0.00005 0.00003 0.00003 0.00006 2.16483 A25 2.11918 0.00001 -0.00004 0.00002 -0.00003 2.11915 A26 2.16738 -0.00008 -0.00005 0.00002 -0.00004 2.16735 A27 1.99661 0.00007 0.00010 -0.00003 0.00007 1.99668 A28 2.05153 -0.00002 0.00005 -0.00003 0.00002 2.05155 A29 2.19943 -0.00002 -0.00008 0.00006 -0.00002 2.19941 A30 2.04494 -0.00009 -0.00005 0.00000 -0.00005 2.04489 A31 2.03841 0.00012 0.00016 -0.00006 0.00010 2.03850 A32 2.04395 0.00000 -0.00001 -0.00001 -0.00002 2.04393 A33 2.06347 0.00011 0.00024 -0.00001 0.00023 2.06370 A34 2.07642 -0.00011 0.00006 -0.00009 -0.00003 2.07639 A35 2.03007 0.00000 -0.00004 0.00012 0.00008 2.03015 A36 1.88696 -0.00005 -0.00013 -0.00001 -0.00014 1.88682 A37 1.88980 0.00001 0.00003 -0.00001 0.00001 1.88982 A38 1.95401 0.00004 0.00009 0.00004 0.00013 1.95414 A39 1.92180 0.00001 0.00002 -0.00004 -0.00002 1.92177 A40 1.89594 0.00000 0.00000 -0.00002 -0.00001 1.89593 A41 1.91522 -0.00001 -0.00001 0.00004 0.00002 1.91524 A42 1.80413 -0.00010 0.00004 -0.00018 -0.00014 1.80398 A43 1.91907 0.00004 0.00005 0.00004 0.00009 1.91916 A44 1.82759 0.00008 0.00005 0.00024 0.00029 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-1.20461 0.00004 -0.00006 0.00048 0.00042 -1.20419 D121 2.95589 -0.00005 -0.00020 0.00030 0.00011 2.95600 D122 0.89033 0.00002 -0.00001 0.00026 0.00025 0.89058 D123 2.96004 0.00003 0.00015 0.00013 0.00028 2.96031 D124 0.83735 -0.00005 0.00001 -0.00004 -0.00003 0.83732 D125 -1.22821 0.00001 0.00019 -0.00008 0.00011 -1.22810 D126 0.94848 0.00004 0.00010 0.00019 0.00029 0.94877 D127 -1.17420 -0.00005 -0.00004 0.00001 -0.00002 -1.17423 D128 3.04342 0.00001 0.00015 -0.00003 0.00012 3.04354 D129 -3.13683 -0.00001 -0.00134 -0.00038 -0.00172 -3.13854 D130 -1.06268 0.00002 -0.00100 -0.00042 -0.00142 -1.06410 D131 1.00147 -0.00001 -0.00117 -0.00036 -0.00154 0.99993 D132 -1.05581 -0.00005 -0.00138 -0.00038 -0.00177 -1.05758 D133 1.01834 -0.00002 -0.00105 -0.00042 -0.00147 1.01686 D134 3.08248 -0.00005 -0.00122 -0.00037 -0.00159 3.08090 D135 1.03602 0.00002 -0.00123 -0.00016 -0.00139 1.03462 D136 3.11016 0.00005 -0.00090 -0.00020 -0.00110 3.10907 D137 -1.10888 0.00002 -0.00107 -0.00014 -0.00121 -1.11009 D138 -3.13163 0.00007 0.00390 0.00082 0.00473 -3.12691 D139 1.00727 0.00012 0.00393 0.00087 0.00480 1.01206 D140 -1.06728 0.00002 0.00366 0.00074 0.00440 -1.06288 D141 -2.81446 0.00005 0.00076 0.00125 0.00201 -2.81245 D142 0.33873 0.00002 0.00005 0.00142 0.00147 0.34021 D143 1.37919 -0.00001 0.00048 0.00118 0.00166 1.38085 D144 -1.75081 -0.00005 -0.00022 0.00135 0.00112 -1.74968 D145 -0.63194 0.00005 0.00073 0.00110 0.00182 -0.63012 D146 2.52125 0.00002 0.00002 0.00126 0.00129 2.52254 D147 -3.10672 -0.00003 -0.00131 0.00092 -0.00039 -3.10711 D148 0.02372 0.00000 -0.00064 0.00076 0.00012 0.02384 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012028 0.001800 NO RMS Displacement 0.001651 0.001200 NO Predicted change in Energy=-1.299534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.161419 -3.208892 -0.386291 2 6 0 -0.401916 -4.240977 0.728430 3 1 0 -0.188137 -3.817640 1.716312 4 1 0 -1.441097 -4.581127 0.723121 5 1 0 0.250760 -5.109237 0.583135 6 6 0 -0.420576 -3.823364 -1.777028 7 1 0 -0.200753 -3.112145 -2.581914 8 1 0 0.207140 -4.709383 -1.925674 9 1 0 -1.469645 -4.123279 -1.869922 10 6 0 -1.030491 -1.972811 -0.199841 11 6 0 -0.515769 -0.659531 -0.277127 12 6 0 -1.455719 0.381818 -0.072257 13 7 0 -2.737762 0.118849 0.218243 14 6 0 -3.117843 -1.161832 0.232630 15 7 0 -2.327525 -2.216885 0.028924 16 7 0 -4.463870 -1.426849 0.522293 17 6 0 -4.879461 -2.830221 0.678496 18 1 0 -4.226470 -3.296995 1.417549 19 1 0 -5.909869 -2.844138 1.027819 20 1 0 -4.799819 -3.387779 -0.260308 21 16 0 -5.680610 -0.320876 -0.043344 22 6 0 -5.576132 1.044174 1.123234 23 1 0 -6.357674 1.750106 0.831519 24 1 0 -5.764968 0.654766 2.124774 25 1 0 -4.585050 1.486089 1.037859 26 8 0 -5.334090 0.161817 -1.378790 27 8 0 -6.950577 -1.013735 0.188578 28 6 0 -1.126954 1.834514 -0.149723 29 6 0 -1.599405 2.700387 0.848413 30 6 0 -1.352758 4.070158 0.788644 31 6 0 -0.642767 4.570432 -0.296547 32 6 0 -0.173642 3.745577 -1.312522 33 6 0 -0.414015 2.376825 -1.229269 34 1 0 -0.051685 1.727349 -2.018427 35 1 0 0.369649 4.176467 -2.146540 36 9 0 -0.404056 5.895644 -0.367264 37 1 0 -1.701075 4.747148 1.561668 38 1 0 -2.156749 2.290093 1.684566 39 6 0 0.927316 -0.436339 -0.532028 40 6 0 1.744979 0.332563 0.195698 41 6 0 3.211737 0.506678 -0.088486 42 6 0 4.057904 -0.017154 1.088159 43 6 0 5.577905 0.035830 0.897346 44 6 0 6.078049 -0.960936 -0.165793 45 6 0 7.578714 -0.904257 -0.343840 46 8 0 7.978899 -1.446143 -1.511653 47 1 0 8.954254 -1.393980 -1.523798 48 8 0 8.368316 -0.440832 0.459353 49 1 0 5.822950 -1.980816 0.153690 50 1 0 5.604115 -0.806033 -1.141156 51 8 0 6.153146 -0.247083 2.160117 52 1 0 7.118255 -0.197096 2.029205 53 1 0 5.872991 1.052412 0.575730 54 1 0 3.822000 0.576862 1.978651 55 1 0 3.771441 -1.053492 1.307797 56 8 0 3.410875 1.907506 -0.307447 57 1 0 4.363646 2.070766 -0.386469 58 1 0 3.459318 -0.056932 -1.004352 59 1 0 1.369550 0.888722 1.053112 60 1 0 1.350991 -0.972391 -1.382381 61 1 0 0.887320 -2.898990 -0.335953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687220 0.0545043 0.0438261 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5364408179 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 -0.000015 -0.000019 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1968.75634427 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009346 0.000073195 -0.000010460 2 6 0.000004069 -0.000013523 -0.000007389 3 1 0.000001714 0.000003529 -0.000004817 4 1 -0.000001156 0.000007581 0.000001383 5 1 -0.000001331 0.000001897 0.000009820 6 6 0.000001670 0.000014518 0.000004851 7 1 0.000006438 -0.000021703 0.000019110 8 1 -0.000007676 0.000002266 0.000003102 9 1 -0.000002705 -0.000005791 -0.000006584 10 6 -0.000055391 -0.000004958 -0.000014290 11 6 -0.000010805 -0.000009229 -0.000022950 12 6 -0.000050653 0.000040646 0.000046710 13 7 0.000009747 0.000019223 -0.000045450 14 6 0.000078035 -0.000065497 0.000025115 15 7 -0.000036186 -0.000009016 0.000007669 16 7 -0.000027743 0.000022926 -0.000027752 17 6 0.000000318 0.000010160 0.000021732 18 1 0.000000683 0.000016878 -0.000014159 19 1 0.000008998 -0.000002447 0.000007726 20 1 0.000010413 -0.000000797 0.000005736 21 16 0.000023307 -0.000054500 0.000029675 22 6 -0.000003852 -0.000005271 -0.000003637 23 1 0.000002505 0.000002697 -0.000003428 24 1 -0.000003867 0.000000514 -0.000000488 25 1 -0.000000133 -0.000004932 -0.000008353 26 8 -0.000024949 0.000033042 -0.000025218 27 8 0.000007525 0.000008986 0.000003261 28 6 0.000033913 -0.000038201 -0.000052870 29 6 -0.000024092 -0.000001010 0.000021192 30 6 -0.000011923 0.000011330 -0.000013699 31 6 0.000001898 -0.000024726 0.000013412 32 6 0.000002955 -0.000002284 0.000001470 33 6 -0.000005740 -0.000002371 0.000008414 34 1 -0.000001114 -0.000002757 0.000009216 35 1 0.000004250 -0.000001474 -0.000004630 36 9 0.000006625 -0.000000060 -0.000000111 37 1 0.000000966 -0.000002441 -0.000002276 38 1 0.000007598 0.000001893 0.000000539 39 6 0.000127394 -0.000017107 -0.000010074 40 6 -0.000003707 0.000005180 0.000028213 41 6 -0.000016632 0.000016594 -0.000019926 42 6 0.000006329 0.000008420 -0.000004450 43 6 -0.000018660 0.000012840 -0.000006183 44 6 -0.000015822 -0.000004133 -0.000027818 45 6 -0.000001322 -0.000052368 0.000004485 46 8 -0.000017660 0.000004531 0.000015860 47 1 0.000023088 0.000019355 -0.000001134 48 8 0.000025887 0.000021259 0.000013733 49 1 0.000002523 0.000000144 0.000000904 50 1 -0.000004427 -0.000000778 0.000001430 51 8 -0.000032911 -0.000009644 -0.000008257 52 1 -0.000002799 0.000009437 0.000008752 53 1 0.000011583 -0.000014887 0.000024121 54 1 -0.000011196 -0.000002238 -0.000004631 55 1 0.000003325 -0.000001520 0.000011356 56 8 0.000016957 -0.000002430 -0.000009814 57 1 -0.000007999 -0.000000814 0.000011097 58 1 -0.000000831 0.000000281 0.000002119 59 1 0.000011140 0.000000596 -0.000009629 60 1 -0.000038784 0.000010279 0.000001635 61 1 -0.000009132 -0.000001290 0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127394 RMS 0.000021192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078328 RMS 0.000016582 Search for a local minimum. Step number 32 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 DE= -1.31D-06 DEPred=-1.30D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 7.9631D-01 3.5215D-02 Trust test= 1.01D+00 RLast= 1.17D-02 DXMaxT set to 4.73D-01 ITU= 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 ITU= 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00163 0.00223 0.00230 0.00236 Eigenvalues --- 0.00244 0.00255 0.00291 0.00351 0.00459 Eigenvalues --- 0.00469 0.00499 0.00514 0.00674 0.00787 Eigenvalues --- 0.01111 0.01249 0.01315 0.01347 0.01446 Eigenvalues --- 0.01558 0.01675 0.01752 0.01763 0.01764 Eigenvalues --- 0.01765 0.01765 0.01769 0.01779 0.01786 Eigenvalues --- 0.01855 0.01882 0.02187 0.02369 0.02916 Eigenvalues --- 0.03219 0.03425 0.03600 0.03910 0.04173 Eigenvalues --- 0.04313 0.04488 0.04690 0.04832 0.04979 Eigenvalues --- 0.04995 0.05171 0.05251 0.05402 0.05434 Eigenvalues --- 0.05465 0.05548 0.05565 0.06103 0.06410 Eigenvalues --- 0.07039 0.07254 0.07452 0.07727 0.08765 Eigenvalues --- 0.08803 0.09310 0.09585 0.12405 0.12777 Eigenvalues --- 0.13689 0.14853 0.15455 0.15602 0.15772 Eigenvalues --- 0.15847 0.15941 0.15969 0.15988 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16010 0.16022 0.16040 0.16049 0.16334 Eigenvalues --- 0.16383 0.16495 0.16701 0.17313 0.17560 Eigenvalues --- 0.18154 0.18811 0.19581 0.20031 0.21481 Eigenvalues --- 0.21799 0.21990 0.22140 0.22541 0.23052 Eigenvalues --- 0.23767 0.24036 0.24207 0.24459 0.24851 Eigenvalues --- 0.24970 0.25000 0.25186 0.25206 0.25794 Eigenvalues --- 0.26262 0.26805 0.27486 0.27618 0.28173 Eigenvalues --- 0.28272 0.28292 0.28433 0.28537 0.28601 Eigenvalues --- 0.28705 0.28928 0.29244 0.30138 0.30642 Eigenvalues --- 0.31996 0.32015 0.32551 0.32640 0.33050 Eigenvalues --- 0.33917 0.34261 0.34547 0.34634 0.34672 Eigenvalues --- 0.34703 0.34743 0.34785 0.34791 0.34801 Eigenvalues --- 0.34808 0.34811 0.34812 0.34812 0.34813 Eigenvalues --- 0.34814 0.34814 0.34815 0.34816 0.34816 Eigenvalues --- 0.34823 0.34836 0.34894 0.34999 0.35060 Eigenvalues --- 0.35420 0.37240 0.38300 0.38678 0.39792 Eigenvalues --- 0.39849 0.40248 0.40511 0.41138 0.41349 Eigenvalues --- 0.41651 0.41772 0.41824 0.41830 0.42252 Eigenvalues --- 0.43363 0.46657 0.48451 0.51273 0.56532 Eigenvalues --- 0.64797 0.75881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.67215987D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88978 0.02481 0.09224 0.00040 -0.00722 Iteration 1 RMS(Cart)= 0.00212771 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90652 0.00001 -0.00001 0.00014 0.00012 2.90664 R2 2.91464 0.00000 0.00001 -0.00010 -0.00008 2.91456 R3 2.87707 -0.00002 -0.00002 -0.00001 -0.00003 2.87704 R4 2.06873 0.00000 0.00001 -0.00003 -0.00003 2.06871 R5 2.07080 0.00000 0.00000 -0.00001 0.00000 2.07080 R6 2.06632 0.00000 0.00000 0.00002 0.00002 2.06634 R7 2.07093 0.00000 0.00000 0.00002 0.00001 2.07094 R8 2.07181 -0.00003 0.00001 0.00000 0.00000 2.07181 R9 2.07109 0.00001 0.00000 0.00001 0.00001 2.07109 R10 2.06934 -0.00001 0.00000 -0.00003 -0.00003 2.06931 R11 2.66955 0.00001 -0.00002 -0.00002 -0.00004 2.66951 R12 2.53125 0.00002 0.00002 -0.00004 -0.00002 2.53123 R13 2.67907 -0.00005 0.00000 -0.00006 -0.00006 2.67901 R14 2.80119 -0.00005 -0.00001 -0.00015 -0.00015 2.80103 R15 2.53334 -0.00002 0.00000 0.00006 0.00006 2.53340 R16 2.81843 0.00000 -0.00001 0.00005 0.00004 2.81847 R17 2.52461 0.00003 0.00003 0.00004 0.00007 2.52468 R18 2.52067 0.00004 0.00001 0.00010 0.00011 2.52077 R19 2.64961 0.00000 0.00003 0.00004 0.00006 2.64968 R20 2.78154 0.00002 0.00001 -0.00002 -0.00001 2.78153 R21 3.28594 -0.00002 0.00001 -0.00008 -0.00007 3.28587 R22 2.06186 -0.00002 0.00000 -0.00003 -0.00004 2.06182 R23 2.05621 0.00001 -0.00001 0.00005 0.00005 2.05626 R24 2.06885 -0.00001 0.00000 -0.00001 -0.00001 2.06884 R25 3.39898 0.00000 0.00000 -0.00001 -0.00001 3.39897 R26 2.76216 0.00005 0.00000 0.00014 0.00014 2.76230 R27 2.76873 0.00001 -0.00002 0.00003 0.00001 2.76874 R28 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R29 2.06178 0.00000 0.00000 0.00000 0.00000 2.06178 R30 2.05696 0.00001 0.00000 0.00000 0.00000 2.05695 R31 2.65183 -0.00003 0.00000 -0.00004 -0.00004 2.65179 R32 2.65088 -0.00001 0.00000 -0.00002 -0.00002 2.65086 R33 2.63254 0.00000 0.00000 -0.00001 0.00000 2.63254 R34 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R35 2.62665 -0.00002 -0.00001 0.00000 -0.00001 2.62665 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62711 0.00000 0.00000 -0.00002 -0.00002 2.62709 R38 2.54810 0.00000 -0.00001 -0.00001 -0.00002 2.54808 R39 2.63086 0.00000 0.00000 0.00002 0.00002 2.63087 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04917 0.00001 0.00000 0.00001 0.00001 2.04919 R42 2.52784 -0.00001 0.00000 -0.00003 -0.00003 2.52781 R43 2.06141 0.00004 0.00002 -0.00002 -0.00001 2.06140 R44 2.84243 0.00002 0.00000 0.00002 0.00002 2.84244 R45 2.05748 0.00001 0.00000 0.00001 0.00002 2.05749 R46 2.91220 0.00001 0.00000 0.00001 0.00001 2.91221 R47 2.70562 0.00000 0.00003 -0.00016 -0.00013 2.70549 R48 2.08536 0.00000 0.00000 0.00004 0.00004 2.08539 R49 2.89666 0.00002 0.00000 0.00008 0.00007 2.89673 R50 2.07137 -0.00001 0.00000 0.00000 0.00000 2.07137 R51 2.07379 0.00001 0.00000 0.00000 0.00000 2.07379 R52 2.91162 -0.00003 -0.00001 0.00008 0.00007 2.91169 R53 2.67617 -0.00001 0.00001 -0.00011 -0.00010 2.67607 R54 2.09065 -0.00003 -0.00001 0.00002 0.00001 2.09066 R55 2.85774 -0.00003 0.00000 -0.00005 -0.00005 2.85769 R56 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 R57 2.07004 0.00000 0.00001 -0.00003 -0.00002 2.07002 R58 2.54768 0.00000 0.00000 -0.00005 -0.00005 2.54763 R59 2.30155 -0.00002 0.00001 0.00001 0.00001 2.30157 R60 1.84593 -0.00002 -0.00001 -0.00004 -0.00005 1.84589 R61 1.84292 -0.00001 0.00000 0.00000 0.00000 1.84291 R62 1.83281 0.00000 0.00000 -0.00002 -0.00001 1.83280 A1 1.93896 -0.00001 0.00004 -0.00006 -0.00002 1.93893 A2 1.94635 -0.00003 0.00002 -0.00036 -0.00034 1.94601 A3 1.88223 0.00001 0.00001 -0.00020 -0.00018 1.88205 A4 1.91555 0.00004 -0.00004 0.00033 0.00028 1.91583 A5 1.89147 -0.00001 -0.00002 0.00012 0.00010 1.89157 A6 1.88744 0.00000 -0.00001 0.00018 0.00017 1.88762 A7 1.94296 -0.00001 0.00000 0.00004 0.00005 1.94301 A8 1.93246 -0.00001 0.00000 -0.00009 -0.00009 1.93237 A9 1.92030 0.00001 0.00001 -0.00001 0.00000 1.92030 A10 1.88594 0.00001 -0.00001 0.00006 0.00005 1.88600 A11 1.88537 0.00000 0.00000 0.00001 0.00001 1.88539 A12 1.89537 0.00000 0.00000 -0.00002 -0.00002 1.89534 A13 1.94963 0.00000 0.00000 0.00001 0.00001 1.94965 A14 1.92638 0.00000 0.00000 -0.00002 -0.00002 1.92635 A15 1.92472 0.00000 -0.00001 0.00003 0.00002 1.92473 A16 1.88602 -0.00001 0.00000 -0.00003 -0.00003 1.88599 A17 1.88334 0.00000 0.00001 0.00001 0.00002 1.88336 A18 1.89207 0.00000 0.00000 0.00000 0.00000 1.89207 A19 2.14133 0.00006 -0.00005 0.00016 0.00011 2.14144 A20 2.01055 -0.00004 0.00005 -0.00018 -0.00013 2.01042 A21 2.13123 -0.00002 0.00000 0.00004 0.00004 2.13127 A22 2.01903 0.00001 0.00001 -0.00003 -0.00002 2.01901 A23 2.09914 0.00007 -0.00001 0.00003 0.00002 2.09916 A24 2.16483 -0.00008 0.00000 0.00000 -0.00001 2.16483 A25 2.11915 0.00004 -0.00001 0.00006 0.00006 2.11921 A26 2.16735 -0.00006 -0.00001 -0.00007 -0.00008 2.16727 A27 1.99668 0.00003 0.00001 0.00000 0.00002 1.99670 A28 2.05155 -0.00002 0.00001 0.00000 0.00001 2.05156 A29 2.19941 -0.00001 -0.00002 -0.00008 -0.00010 2.19931 A30 2.04489 -0.00004 0.00000 0.00005 0.00005 2.04494 A31 2.03850 0.00005 0.00002 0.00005 0.00006 2.03857 A32 2.04393 0.00001 0.00000 0.00005 0.00005 2.04398 A33 2.06370 0.00004 0.00002 0.00024 0.00025 2.06395 A34 2.07639 -0.00003 0.00001 0.00019 0.00021 2.07660 A35 2.03015 -0.00001 -0.00001 -0.00002 -0.00003 2.03012 A36 1.88682 -0.00002 0.00000 -0.00008 -0.00009 1.88673 A37 1.88982 0.00001 0.00000 0.00005 0.00006 1.88987 A38 1.95414 0.00002 0.00000 0.00004 0.00004 1.95418 A39 1.92177 0.00000 0.00001 -0.00004 -0.00003 1.92175 A40 1.89593 0.00000 0.00000 0.00002 0.00002 1.89595 A41 1.91524 -0.00001 -0.00001 0.00000 0.00000 1.91524 A42 1.80398 -0.00002 0.00002 0.00003 0.00005 1.80403 A43 1.91916 0.00001 0.00000 0.00005 0.00005 1.91921 A44 1.82787 0.00001 -0.00002 -0.00003 -0.00004 1.82783 A45 1.90517 -0.00001 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-3.03576 -0.00001 0.00005 0.00035 0.00040 -3.03536 D50 0.61614 -0.00001 0.00002 -0.00051 -0.00049 0.61566 D51 0.07798 0.00001 0.00011 0.00099 0.00110 0.07908 D52 -2.55330 0.00001 0.00007 0.00013 0.00021 -2.55309 D53 0.92969 0.00000 -0.00025 -0.00157 -0.00182 0.92786 D54 3.01137 -0.00001 -0.00025 -0.00163 -0.00188 3.00950 D55 -1.15807 0.00000 -0.00025 -0.00157 -0.00182 -1.15989 D56 -2.70887 0.00000 -0.00021 -0.00068 -0.00089 -2.70976 D57 -0.62719 -0.00001 -0.00021 -0.00074 -0.00094 -0.62813 D58 1.48655 0.00000 -0.00021 -0.00067 -0.00088 1.48567 D59 -1.36116 0.00002 0.00005 -0.00013 -0.00008 -1.36124 D60 0.67094 0.00001 0.00008 -0.00010 -0.00002 0.67092 D61 2.95250 0.00001 0.00005 -0.00008 -0.00003 2.95247 D62 2.28117 0.00000 0.00001 -0.00105 -0.00103 2.28014 D63 -1.96991 -0.00001 0.00004 -0.00101 -0.00098 -1.97089 D64 0.31164 -0.00001 0.00001 -0.00100 -0.00098 0.31066 D65 -3.09989 0.00000 0.00002 0.00014 0.00016 -3.09973 D66 -1.02786 0.00000 0.00002 0.00010 0.00012 -1.02773 D67 1.09333 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1.01170 D140 -1.06288 0.00000 0.00021 -0.00050 -0.00030 -1.06318 D141 -2.81245 0.00000 -0.00007 0.00021 0.00014 -2.81231 D142 0.34021 -0.00001 -0.00016 -0.00014 -0.00030 0.33991 D143 1.38085 0.00001 -0.00009 0.00021 0.00012 1.38097 D144 -1.74968 0.00000 -0.00018 -0.00014 -0.00031 -1.74999 D145 -0.63012 0.00000 -0.00006 0.00009 0.00003 -0.63009 D146 2.52254 -0.00001 -0.00015 -0.00026 -0.00041 2.52213 D147 -3.10711 -0.00002 -0.00023 -0.00020 -0.00042 -3.10754 D148 0.02384 -0.00001 -0.00014 0.00014 0.00000 0.02383 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013488 0.001800 NO RMS Displacement 0.002128 0.001200 NO Predicted change in Energy=-3.722072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.161549 -3.208803 -0.388376 2 6 0 -0.398673 -4.238262 0.729583 3 1 0 -0.181650 -3.812693 1.715795 4 1 0 -1.437952 -4.578187 0.728312 5 1 0 0.253334 -5.107019 0.584203 6 6 0 -0.424409 -3.826762 -1.776822 7 1 0 -0.206670 -3.117611 -2.584097 8 1 0 0.202898 -4.713176 -1.924871 9 1 0 -1.473711 -4.126883 -1.866185 10 6 0 -1.030514 -1.972650 -0.202025 11 6 0 -0.515688 -0.659391 -0.278594 12 6 0 -1.455556 0.381883 -0.073188 13 7 0 -2.737537 0.118911 0.217726 14 6 0 -3.117605 -1.161808 0.232361 15 7 0 -2.327342 -2.216802 0.027773 16 7 0 -4.463583 -1.426885 0.522361 17 6 0 -4.879292 -2.830127 0.679397 18 1 0 -4.225019 -3.296971 1.417244 19 1 0 -5.909052 -2.843788 1.030708 20 1 0 -4.801580 -3.387784 -0.259503 21 16 0 -5.680689 -0.320897 -0.042343 22 6 0 -5.576066 1.043717 1.124728 23 1 0 -6.357974 1.749490 0.833608 24 1 0 -5.764354 0.653838 2.126187 25 1 0 -4.585162 1.485981 1.039108 26 8 0 -5.334831 0.162429 -1.377816 27 8 0 -6.950431 -1.014088 0.189846 28 6 0 -1.126660 1.834595 -0.150226 29 6 0 -1.599113 2.700351 0.847982 30 6 0 -1.352393 4.070112 0.788354 31 6 0 -0.642291 4.570459 -0.296726 32 6 0 -0.173238 3.745725 -1.312817 33 6 0 -0.413696 2.376971 -1.229710 34 1 0 -0.051424 1.727516 -2.018923 35 1 0 0.370050 4.176672 -2.146807 36 9 0 -0.403668 5.895685 -0.367333 37 1 0 -1.700769 4.747048 1.561398 38 1 0 -2.156592 2.290013 1.684027 39 6 0 0.927376 -0.436164 -0.533109 40 6 0 1.744849 0.332857 0.194679 41 6 0 3.211634 0.507166 -0.089301 42 6 0 4.057541 -0.016483 1.087622 43 6 0 5.577651 0.036063 0.897246 44 6 0 6.077927 -0.960868 -0.165727 45 6 0 7.578726 -0.904998 -0.342667 46 8 0 7.979403 -1.446762 -1.510335 47 1 0 8.954750 -1.394758 -1.521840 48 8 0 8.367929 -0.441859 0.461094 49 1 0 5.822050 -1.980667 0.153389 50 1 0 5.604751 -0.805437 -1.141361 51 8 0 6.152359 -0.246882 2.160194 52 1 0 7.117534 -0.197445 2.029571 53 1 0 5.873163 1.052550 0.575704 54 1 0 3.821624 0.577690 1.978009 55 1 0 3.770815 -1.052725 1.307367 56 8 0 3.410531 1.907919 -0.308522 57 1 0 4.363341 2.071543 -0.386221 58 1 0 3.459567 -0.056663 -1.004960 59 1 0 1.369354 0.889212 1.051948 60 1 0 1.351215 -0.972055 -1.383477 61 1 0 0.887261 -2.898637 -0.341567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687110 0.0545059 0.0438268 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5268524027 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000017 0.000010 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1968.75634462 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003170 0.000065042 0.000016479 2 6 -0.000003082 -0.000002341 0.000000229 3 1 0.000003457 0.000004937 -0.000008407 4 1 -0.000001330 0.000005643 0.000002545 5 1 0.000002364 0.000000684 0.000006131 6 6 -0.000008971 0.000019109 0.000006549 7 1 0.000011232 -0.000022890 0.000015681 8 1 -0.000005244 0.000002388 0.000000485 9 1 0.000000001 -0.000003472 -0.000004053 10 6 0.000021108 -0.000130895 -0.000026362 11 6 -0.000013323 0.000017040 0.000007225 12 6 0.000022736 0.000035197 0.000029523 13 7 0.000020558 -0.000007092 -0.000024269 14 6 -0.000017780 0.000010428 0.000031188 15 7 0.000001375 0.000058289 0.000018691 16 7 -0.000010491 -0.000012637 -0.000059999 17 6 -0.000004340 0.000003712 0.000012228 18 1 -0.000001188 0.000007826 -0.000010526 19 1 -0.000009357 -0.000000840 0.000000364 20 1 0.000005215 0.000000134 0.000007920 21 16 -0.000041386 0.000000880 -0.000001796 22 6 -0.000010307 -0.000000519 -0.000001444 23 1 0.000004845 -0.000001683 -0.000010820 24 1 -0.000002627 0.000000434 -0.000002397 25 1 -0.000003627 -0.000004761 -0.000011280 26 8 0.000035880 -0.000037095 0.000011671 27 8 0.000004339 0.000008596 -0.000001177 28 6 0.000015695 -0.000016669 -0.000013704 29 6 -0.000012961 -0.000000808 0.000020405 30 6 -0.000008058 0.000002244 -0.000012346 31 6 0.000016169 -0.000005479 0.000017643 32 6 -0.000012058 -0.000009925 0.000013770 33 6 -0.000009496 0.000005150 -0.000009363 34 1 0.000004395 0.000000326 0.000001822 35 1 0.000005158 -0.000002284 -0.000006150 36 9 0.000002809 -0.000004261 -0.000010935 37 1 0.000000270 -0.000003514 -0.000003768 38 1 0.000003631 0.000000526 -0.000000209 39 6 0.000081763 0.000013328 -0.000034463 40 6 -0.000003420 -0.000004814 0.000001563 41 6 -0.000027509 -0.000004348 0.000024606 42 6 -0.000007687 -0.000005388 -0.000009894 43 6 -0.000018036 0.000039026 -0.000008363 44 6 0.000019743 -0.000021729 -0.000018098 45 6 0.000033732 0.000001005 -0.000030790 46 8 -0.000017877 -0.000012624 0.000014489 47 1 -0.000008554 0.000008290 -0.000004765 48 8 -0.000011427 0.000008515 0.000024405 49 1 0.000008709 0.000005947 0.000004665 50 1 -0.000012159 0.000002571 0.000007142 51 8 -0.000011947 -0.000034338 0.000010125 52 1 -0.000003658 0.000008689 0.000004239 53 1 0.000006994 -0.000000132 0.000023888 54 1 -0.000007514 0.000006513 -0.000003732 55 1 0.000003924 -0.000005322 0.000009553 56 8 0.000018627 -0.000005138 -0.000035234 57 1 -0.000015423 -0.000004791 0.000004177 58 1 0.000008469 0.000009225 -0.000001768 59 1 0.000010383 0.000002901 0.000009010 60 1 -0.000039322 0.000000412 -0.000000455 61 1 -0.000010251 0.000010780 0.000008156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130895 RMS 0.000019502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000093957 RMS 0.000016432 Search for a local minimum. Step number 33 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 DE= -3.46D-07 DEPred=-3.72D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.09D-02 DXMaxT set to 4.73D-01 ITU= 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 ITU= 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.00155 0.00198 0.00228 0.00236 Eigenvalues --- 0.00242 0.00256 0.00276 0.00312 0.00463 Eigenvalues --- 0.00486 0.00497 0.00525 0.00673 0.00797 Eigenvalues --- 0.01240 0.01293 0.01327 0.01413 0.01440 Eigenvalues --- 0.01556 0.01672 0.01761 0.01763 0.01764 Eigenvalues --- 0.01765 0.01767 0.01770 0.01779 0.01844 Eigenvalues --- 0.01875 0.01902 0.02183 0.02359 0.03104 Eigenvalues --- 0.03216 0.03461 0.03653 0.03911 0.04176 Eigenvalues --- 0.04329 0.04672 0.04688 0.04833 0.04981 Eigenvalues --- 0.05020 0.05167 0.05235 0.05401 0.05445 Eigenvalues --- 0.05467 0.05548 0.05565 0.06102 0.06417 Eigenvalues --- 0.07038 0.07242 0.07452 0.07756 0.08785 Eigenvalues --- 0.08850 0.09308 0.09589 0.12417 0.12916 Eigenvalues --- 0.13762 0.14827 0.15526 0.15642 0.15784 Eigenvalues --- 0.15883 0.15940 0.15970 0.15989 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16010 0.16027 0.16048 0.16074 0.16304 Eigenvalues --- 0.16372 0.16515 0.16743 0.17366 0.17797 Eigenvalues --- 0.18185 0.18919 0.19626 0.20038 0.21632 Eigenvalues --- 0.21786 0.21981 0.22414 0.22483 0.23048 Eigenvalues --- 0.23773 0.24082 0.24212 0.24430 0.24853 Eigenvalues --- 0.24975 0.24995 0.25193 0.25283 0.25781 Eigenvalues --- 0.26382 0.26838 0.27457 0.27633 0.28196 Eigenvalues --- 0.28255 0.28292 0.28432 0.28556 0.28650 Eigenvalues --- 0.28691 0.28990 0.29329 0.30199 0.30647 Eigenvalues --- 0.31998 0.32530 0.32744 0.32807 0.33134 Eigenvalues --- 0.33979 0.34293 0.34600 0.34648 0.34663 Eigenvalues --- 0.34690 0.34745 0.34779 0.34791 0.34800 Eigenvalues --- 0.34811 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34815 0.34816 0.34816 0.34823 Eigenvalues --- 0.34835 0.34852 0.34897 0.35046 0.35088 Eigenvalues --- 0.35427 0.37616 0.38303 0.38681 0.39757 Eigenvalues --- 0.39853 0.40474 0.40616 0.41068 0.41150 Eigenvalues --- 0.41678 0.41781 0.41815 0.41852 0.42388 Eigenvalues --- 0.43753 0.47830 0.49484 0.52404 0.55183 Eigenvalues --- 0.64947 0.75828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.58834002D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21139 0.22833 -0.22646 -0.22449 0.01123 Iteration 1 RMS(Cart)= 0.00450875 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001806 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 2.90664 0.00000 0.00007 0.00016 0.00023 2.90687 R2 2.91456 0.00000 -0.00006 -0.00009 -0.00014 2.91442 R3 2.87704 0.00000 0.00001 -0.00002 0.00000 2.87704 R4 2.06871 -0.00001 -0.00003 -0.00006 -0.00009 2.06862 R5 2.07080 0.00001 -0.00001 0.00001 0.00000 2.07080 R6 2.06634 0.00000 0.00001 0.00003 0.00004 2.06638 R7 2.07094 0.00000 0.00001 0.00001 0.00002 2.07096 R8 2.07181 -0.00003 0.00000 -0.00003 -0.00003 2.07178 R9 2.07109 0.00000 0.00000 0.00001 0.00001 2.07110 R10 2.06931 -0.00001 0.00000 -0.00005 -0.00005 2.06926 R11 2.66951 0.00005 0.00002 0.00002 0.00004 2.66955 R12 2.53123 0.00002 -0.00007 0.00009 0.00002 2.53125 R13 2.67901 0.00000 -0.00002 0.00000 -0.00002 2.67900 R14 2.80103 0.00000 -0.00002 -0.00005 -0.00007 2.80096 R15 2.53340 -0.00006 0.00004 -0.00005 -0.00001 2.53340 R16 2.81847 -0.00001 0.00003 -0.00001 0.00002 2.81849 R17 2.52468 -0.00002 -0.00003 0.00003 0.00000 2.52468 R18 2.52077 -0.00002 0.00001 0.00000 0.00001 2.52078 R19 2.64968 -0.00008 -0.00002 -0.00002 -0.00004 2.64964 R20 2.78153 0.00001 -0.00003 0.00001 -0.00003 2.78151 R21 3.28587 -0.00003 -0.00004 -0.00005 -0.00009 3.28578 R22 2.06182 -0.00001 0.00000 -0.00001 -0.00001 2.06181 R23 2.05626 -0.00001 0.00002 -0.00001 0.00002 2.05627 R24 2.06884 0.00000 0.00001 0.00000 0.00001 2.06885 R25 3.39897 0.00000 -0.00001 0.00002 0.00000 3.39897 R26 2.76230 -0.00005 0.00006 -0.00012 -0.00006 2.76225 R27 2.76874 0.00000 0.00006 -0.00010 -0.00005 2.76869 R28 2.06512 0.00000 -0.00001 0.00000 0.00000 2.06512 R29 2.06178 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05695 0.00001 0.00001 0.00001 0.00001 2.05697 R31 2.65179 -0.00002 -0.00001 -0.00004 -0.00005 2.65175 R32 2.65086 0.00000 -0.00001 0.00000 -0.00001 2.65085 R33 2.63254 0.00000 -0.00001 0.00001 -0.00001 2.63253 R34 2.05114 0.00000 -0.00001 0.00001 0.00000 2.05114 R35 2.62665 -0.00001 0.00001 -0.00001 0.00000 2.62664 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62709 0.00001 -0.00002 0.00000 -0.00002 2.62707 R38 2.54808 0.00001 0.00001 0.00001 0.00002 2.54810 R39 2.63087 -0.00001 0.00002 0.00000 0.00002 2.63089 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04919 0.00000 0.00000 0.00000 0.00001 2.04920 R42 2.52781 0.00001 -0.00002 -0.00003 -0.00005 2.52776 R43 2.06140 0.00004 -0.00005 0.00007 0.00002 2.06142 R44 2.84244 0.00002 0.00002 0.00006 0.00008 2.84253 R45 2.05749 0.00001 0.00000 0.00002 0.00002 2.05751 R46 2.91221 0.00000 -0.00001 0.00000 -0.00001 2.91220 R47 2.70549 0.00003 -0.00013 -0.00002 -0.00015 2.70534 R48 2.08539 -0.00001 0.00002 0.00003 0.00006 2.08545 R49 2.89673 -0.00001 0.00003 0.00004 0.00007 2.89681 R50 2.07137 -0.00001 0.00001 0.00000 0.00001 2.07138 R51 2.07379 0.00001 -0.00001 0.00001 0.00000 2.07380 R52 2.91169 -0.00003 0.00009 -0.00001 0.00008 2.91177 R53 2.67607 0.00002 -0.00005 -0.00008 -0.00012 2.67595 R54 2.09066 -0.00002 0.00003 0.00000 0.00003 2.09069 R55 2.85769 0.00000 -0.00001 0.00001 0.00000 2.85769 R56 2.07638 0.00000 0.00000 0.00000 0.00001 2.07638 R57 2.07002 0.00001 -0.00002 -0.00001 -0.00004 2.06998 R58 2.54763 0.00002 -0.00003 0.00002 -0.00001 2.54762 R59 2.30157 -0.00002 -0.00001 0.00001 0.00001 2.30158 R60 1.84589 0.00000 -0.00001 0.00000 0.00000 1.84588 R61 1.84291 0.00000 0.00001 0.00000 0.00001 1.84292 R62 1.83280 0.00001 -0.00001 0.00002 0.00001 1.83280 A1 1.93893 -0.00001 -0.00007 0.00002 -0.00005 1.93888 A2 1.94601 -0.00003 -0.00018 -0.00049 -0.00067 1.94534 A3 1.88205 0.00001 -0.00007 -0.00010 -0.00017 1.88188 A4 1.91583 0.00003 0.00018 0.00030 0.00047 1.91631 A5 1.89157 -0.00001 0.00009 0.00004 0.00013 1.89170 A6 1.88762 0.00000 0.00007 0.00025 0.00032 1.88793 A7 1.94301 -0.00001 0.00002 -0.00001 0.00001 1.94302 A8 1.93237 0.00000 -0.00001 -0.00013 -0.00015 1.93222 A9 1.92030 0.00001 -0.00004 0.00007 0.00004 1.92034 A10 1.88600 0.00001 0.00004 0.00008 0.00012 1.88612 A11 1.88539 0.00000 0.00000 0.00001 0.00001 1.88539 A12 1.89534 0.00000 0.00000 -0.00002 -0.00002 1.89532 A13 1.94965 -0.00001 0.00000 -0.00007 -0.00008 1.94957 A14 1.92635 0.00000 -0.00001 -0.00005 -0.00005 1.92630 A15 1.92473 0.00000 0.00003 0.00002 0.00005 1.92479 A16 1.88599 0.00000 -0.00001 -0.00003 -0.00004 1.88596 A17 1.88336 0.00001 -0.00001 0.00008 0.00006 1.88342 A18 1.89207 0.00000 -0.00001 0.00006 0.00005 1.89213 A19 2.14144 0.00009 0.00012 0.00035 0.00047 2.14191 A20 2.01042 -0.00006 -0.00015 -0.00028 -0.00042 2.00999 A21 2.13127 -0.00004 0.00003 -0.00008 -0.00005 2.13123 A22 2.01901 0.00000 -0.00003 -0.00002 -0.00005 2.01896 A23 2.09916 0.00008 0.00001 0.00019 0.00020 2.09937 A24 2.16483 -0.00008 0.00001 -0.00017 -0.00016 2.16467 A25 2.11921 0.00002 0.00002 0.00008 0.00010 2.11931 A26 2.16727 -0.00003 -0.00001 -0.00006 -0.00007 2.16720 A27 1.99670 0.00000 -0.00001 -0.00003 -0.00003 1.99666 A28 2.05156 -0.00002 -0.00001 -0.00006 -0.00007 2.05149 A29 2.19931 0.00004 0.00000 -0.00001 0.00000 2.19931 A30 2.04494 -0.00007 0.00003 -0.00003 0.00000 2.04494 A31 2.03857 0.00003 -0.00003 0.00003 0.00001 2.03858 A32 2.04398 -0.00001 0.00001 0.00005 0.00005 2.04403 A33 2.06395 0.00002 0.00003 -0.00001 0.00003 2.06398 A34 2.07660 -0.00006 0.00001 -0.00007 -0.00006 2.07654 A35 2.03012 0.00004 0.00004 0.00004 0.00008 2.03020 A36 1.88673 -0.00002 -0.00001 -0.00001 -0.00002 1.88670 A37 1.88987 0.00001 0.00000 0.00000 0.00000 1.88987 A38 1.95418 0.00002 0.00001 0.00009 0.00010 1.95428 A39 1.92175 0.00000 -0.00002 -0.00002 -0.00004 1.92170 A40 1.89595 0.00000 0.00000 -0.00004 -0.00004 1.89591 A41 1.91524 -0.00001 0.00002 -0.00002 0.00000 1.91524 A42 1.80403 -0.00003 -0.00006 0.00005 -0.00001 1.80402 A43 1.91921 0.00000 0.00003 -0.00003 0.00000 1.91920 A44 1.82783 0.00002 0.00009 -0.00006 0.00003 1.82786 A45 1.90518 -0.00001 -0.00004 0.00005 0.00000 1.90518 A46 1.88234 0.00002 -0.00004 0.00009 0.00005 1.88239 A47 2.10165 0.00000 0.00002 -0.00008 -0.00006 2.10159 A48 1.84992 0.00001 -0.00003 0.00008 0.00004 1.84996 A49 1.89065 0.00000 -0.00003 -0.00002 -0.00004 1.89061 A50 1.88617 0.00000 0.00002 -0.00001 0.00001 1.88618 A51 1.93032 0.00000 0.00001 0.00000 0.00001 1.93033 A52 1.94764 -0.00001 0.00002 0.00000 0.00002 1.94766 A53 1.95465 0.00000 0.00000 -0.00004 -0.00004 1.95461 A54 2.08281 0.00000 0.00009 0.00001 0.00011 2.08292 A55 2.12754 -0.00001 -0.00009 -0.00008 -0.00016 2.12738 A56 2.07143 0.00001 0.00000 0.00004 0.00004 2.07147 A57 2.11362 -0.00001 -0.00001 -0.00004 -0.00005 2.11357 A58 2.08013 0.00001 0.00000 0.00003 0.00003 2.08016 A59 2.08938 0.00000 0.00001 0.00001 0.00002 2.08940 A60 2.06899 0.00000 0.00002 0.00001 0.00003 2.06902 A61 2.12481 0.00000 -0.00002 0.00001 -0.00001 2.12479 A62 2.08939 0.00000 0.00000 -0.00002 -0.00001 2.08937 A63 2.12869 0.00000 -0.00001 0.00002 0.00001 2.12870 A64 2.07725 0.00000 -0.00001 -0.00003 -0.00004 2.07721 A65 2.07725 0.00000 0.00001 0.00001 0.00003 2.07728 A66 2.07300 0.00000 -0.00001 -0.00002 -0.00004 2.07296 A67 2.08897 0.00000 0.00003 0.00001 0.00004 2.08901 A68 2.12122 0.00001 -0.00002 0.00001 0.00000 2.12122 A69 2.11047 -0.00001 0.00001 -0.00001 0.00000 2.11047 A70 2.09243 0.00000 -0.00002 -0.00002 -0.00003 2.09239 A71 2.08023 0.00001 0.00000 0.00003 0.00003 2.08026 A72 2.19954 0.00002 -0.00002 0.00012 0.00010 2.19964 A73 2.02433 0.00000 0.00001 0.00002 0.00003 2.02436 A74 2.05908 -0.00003 0.00001 -0.00013 -0.00012 2.05896 A75 2.16499 -0.00002 0.00010 -0.00007 0.00002 2.16501 A76 2.10760 0.00000 0.00011 0.00010 0.00021 2.10781 A77 2.01058 0.00002 -0.00021 -0.00002 -0.00023 2.01035 A78 1.93019 0.00001 -0.00006 -0.00005 -0.00011 1.93008 A79 1.85226 0.00002 -0.00002 0.00008 0.00006 1.85232 A80 1.89287 -0.00002 0.00013 -0.00006 0.00007 1.89294 A81 1.95318 -0.00003 0.00010 0.00005 0.00016 1.95334 A82 1.91425 0.00001 -0.00017 -0.00005 -0.00022 1.91404 A83 1.91944 0.00000 0.00002 0.00002 0.00004 1.91949 A84 2.02399 -0.00001 0.00006 0.00006 0.00012 2.02411 A85 1.89444 0.00000 0.00014 0.00001 0.00015 1.89460 A86 1.90749 0.00001 -0.00013 0.00002 -0.00011 1.90738 A87 1.87102 0.00000 -0.00002 -0.00010 -0.00013 1.87089 A88 1.89266 0.00000 -0.00004 0.00002 -0.00002 1.89264 A89 1.86812 0.00000 -0.00001 -0.00002 -0.00003 1.86810 A90 1.96653 0.00002 -0.00004 0.00005 0.00001 1.96653 A91 1.85964 0.00001 -0.00004 -0.00001 -0.00005 1.85958 A92 1.90972 -0.00002 -0.00003 0.00004 0.00001 1.90973 A93 1.93288 -0.00003 0.00011 -0.00001 0.00011 1.93298 A94 1.88309 0.00001 -0.00004 -0.00006 -0.00010 1.88299 A95 1.91174 0.00001 0.00003 0.00000 0.00003 1.91178 A96 1.95956 -0.00001 0.00000 0.00001 0.00000 1.95957 A97 1.90133 -0.00001 0.00005 -0.00006 0.00000 1.90132 A98 1.96318 0.00002 -0.00010 -0.00004 -0.00014 1.96304 A99 1.87485 0.00001 -0.00005 0.00001 -0.00004 1.87481 A100 1.89573 0.00000 0.00005 0.00005 0.00010 1.89583 A101 1.86479 0.00000 0.00006 0.00003 0.00008 1.86487 A102 1.96217 0.00001 0.00004 0.00002 0.00006 1.96222 A103 2.18943 0.00000 -0.00003 0.00000 -0.00003 2.18939 A104 2.13154 -0.00001 0.00000 -0.00002 -0.00002 2.13152 A105 1.86040 0.00001 -0.00001 0.00003 0.00002 1.86041 A106 1.84634 -0.00002 0.00009 -0.00009 0.00000 1.84634 A107 1.89000 -0.00002 0.00006 0.00000 0.00006 1.89006 D1 3.10945 -0.00001 -0.00026 -0.00034 -0.00060 3.10885 D2 -1.07535 -0.00001 -0.00021 -0.00034 -0.00054 -1.07589 D3 1.01986 -0.00001 -0.00024 -0.00040 -0.00064 1.01922 D4 -1.03065 0.00001 -0.00021 -0.00030 -0.00051 -1.03116 D5 1.06773 0.00001 -0.00016 -0.00029 -0.00045 1.06728 D6 -3.12025 0.00001 -0.00019 -0.00036 -0.00055 -3.12079 D7 1.03904 0.00000 -0.00028 -0.00034 -0.00062 1.03842 D8 3.13743 0.00000 -0.00023 -0.00034 -0.00056 3.13687 D9 -1.05055 0.00000 -0.00026 -0.00040 -0.00066 -1.05121 D10 -3.08837 0.00000 0.00022 0.00026 0.00049 -3.08788 D11 -0.98964 -0.00001 0.00021 0.00015 0.00035 -0.98928 D12 1.10051 -0.00001 0.00021 0.00021 0.00042 1.10093 D13 1.03443 0.00001 0.00037 0.00067 0.00105 1.03547 D14 3.13316 0.00001 0.00036 0.00056 0.00091 3.13407 D15 -1.05988 0.00001 0.00036 0.00061 0.00098 -1.05890 D16 -1.02370 0.00000 0.00014 0.00018 0.00032 -1.02338 D17 1.07503 -0.00001 0.00013 0.00006 0.00019 1.07522 D18 -3.11801 0.00000 0.00014 0.00012 0.00026 -3.11775 D19 2.29680 0.00000 -0.00223 -0.00641 -0.00864 2.28816 D20 -0.85594 -0.00002 -0.00219 -0.00652 -0.00870 -0.86464 D21 -1.83014 -0.00001 -0.00232 -0.00652 -0.00884 -1.83898 D22 1.30031 -0.00003 -0.00227 -0.00663 -0.00890 1.29141 D23 0.23044 0.00000 -0.00208 -0.00615 -0.00824 0.22220 D24 -2.92230 -0.00002 -0.00203 -0.00626 -0.00830 -2.93059 D25 -3.13487 -0.00001 -0.00015 0.00008 -0.00007 -3.13495 D26 -0.01328 -0.00001 -0.00022 0.00016 -0.00005 -0.01333 D27 0.01863 0.00001 -0.00020 0.00019 -0.00001 0.01862 D28 3.14022 0.00001 -0.00027 0.00028 0.00001 3.14024 D29 3.11117 0.00001 0.00021 -0.00041 -0.00020 3.11097 D30 -0.04150 -0.00001 0.00026 -0.00052 -0.00026 -0.04175 D31 0.03676 0.00000 -0.00008 0.00029 0.00021 0.03697 D32 -3.10992 0.00000 0.00039 0.00007 0.00045 -3.10947 D33 -3.08399 0.00000 -0.00001 0.00019 0.00018 -3.08381 D34 0.05251 0.00000 0.00046 -0.00003 0.00043 0.05294 D35 -2.23615 0.00000 -0.00033 0.00003 -0.00029 -2.23644 D36 0.88152 0.00001 -0.00050 0.00040 -0.00010 0.88142 D37 0.88370 0.00000 -0.00040 0.00013 -0.00027 0.88343 D38 -2.28182 0.00001 -0.00057 0.00049 -0.00008 -2.28189 D39 -0.06534 -0.00001 0.00028 -0.00041 -0.00013 -0.06547 D40 3.08088 0.00000 -0.00014 -0.00021 -0.00035 3.08052 D41 -2.34495 0.00000 0.00057 -0.00036 0.00021 -2.34473 D42 0.85428 0.00000 0.00044 0.00006 0.00050 0.85478 D43 0.79188 -0.00001 0.00100 -0.00056 0.00044 0.79232 D44 -2.29208 -0.00001 0.00088 -0.00015 0.00073 -2.29135 D45 0.04249 0.00000 -0.00023 0.00006 -0.00017 0.04232 D46 -3.12907 0.00000 -0.00004 0.00003 0.00000 -3.12907 D47 0.01102 0.00001 -0.00005 0.00041 0.00036 0.01138 D48 -3.10071 0.00001 -0.00023 0.00043 0.00020 -3.10051 D49 -3.03536 0.00001 -0.00003 -0.00024 -0.00028 -3.03564 D50 0.61566 0.00000 -0.00023 -0.00018 -0.00041 0.61525 D51 0.07908 0.00000 0.00014 -0.00026 -0.00013 0.07895 D52 -2.55309 -0.00001 -0.00006 -0.00020 -0.00026 -2.55335 D53 0.92786 0.00001 0.00019 0.00024 0.00042 0.92829 D54 3.00950 0.00001 0.00015 0.00021 0.00036 3.00985 D55 -1.15989 0.00001 0.00018 0.00024 0.00042 -1.15947 D56 -2.70976 -0.00001 0.00036 0.00015 0.00051 -2.70925 D57 -0.62813 -0.00001 0.00033 0.00012 0.00045 -0.62768 D58 1.48567 -0.00001 0.00036 0.00015 0.00051 1.48618 D59 -1.36124 0.00003 -0.00014 0.00054 0.00040 -1.36084 D60 0.67092 0.00000 -0.00021 0.00060 0.00039 0.67131 D61 2.95247 0.00001 -0.00011 0.00044 0.00033 2.95280 D62 2.28014 0.00002 -0.00033 0.00061 0.00028 2.28042 D63 -1.97089 -0.00001 -0.00040 0.00067 0.00028 -1.97061 D64 0.31066 0.00000 -0.00029 0.00051 0.00022 0.31088 D65 -3.09973 -0.00001 -0.00002 0.00004 0.00002 -3.09970 D66 -1.02773 -0.00001 -0.00003 0.00008 0.00004 -1.02769 D67 1.09348 -0.00001 -0.00004 0.00001 -0.00002 1.09345 D68 1.14139 0.00000 0.00000 0.00004 0.00004 1.14143 D69 -3.06980 0.00001 -0.00002 0.00007 0.00005 -3.06975 D70 -0.94859 0.00001 -0.00002 0.00001 -0.00001 -0.94860 D71 -1.17029 0.00000 0.00004 0.00004 0.00007 -1.17022 D72 0.90170 0.00000 0.00002 0.00007 0.00009 0.90179 D73 3.02291 0.00000 0.00002 0.00001 0.00002 3.02294 D74 -3.10321 0.00000 0.00004 0.00001 0.00006 -3.10315 D75 0.04980 0.00000 -0.00003 0.00008 0.00005 0.04985 D76 -0.01739 0.00000 0.00016 -0.00039 -0.00023 -0.01761 D77 3.13562 0.00000 0.00009 -0.00032 -0.00023 3.13539 D78 3.08736 0.00000 -0.00010 0.00006 -0.00004 3.08732 D79 -0.04268 0.00000 0.00006 -0.00012 -0.00007 -0.04275 D80 0.00304 0.00000 -0.00023 0.00047 0.00024 0.00328 D81 -3.12700 0.00000 -0.00007 0.00029 0.00022 -3.12678 D82 0.01738 0.00000 -0.00003 0.00008 0.00005 0.01743 D83 -3.12642 0.00000 -0.00008 0.00012 0.00004 -3.12638 D84 -3.13568 0.00000 0.00005 0.00001 0.00005 -3.13563 D85 0.00370 0.00000 -0.00001 0.00005 0.00004 0.00374 D86 -0.00306 0.00000 -0.00005 0.00018 0.00012 -0.00294 D87 3.13607 0.00000 0.00001 -0.00007 -0.00006 3.13601 D88 3.14070 0.00000 0.00000 0.00014 0.00014 3.14083 D89 -0.00336 0.00000 0.00006 -0.00011 -0.00005 -0.00341 D90 -0.01084 0.00000 -0.00001 -0.00010 -0.00011 -0.01096 D91 3.13294 0.00000 0.00001 -0.00015 -0.00014 3.13280 D92 3.13321 0.00000 -0.00007 0.00014 0.00007 3.13329 D93 -0.00619 0.00000 -0.00005 0.00010 0.00005 -0.00614 D94 0.01075 0.00000 0.00015 -0.00023 -0.00007 0.01068 D95 3.14087 0.00000 0.00000 -0.00005 -0.00005 3.14082 D96 -3.13308 0.00000 0.00013 -0.00018 -0.00005 -3.13313 D97 -0.00296 0.00000 -0.00003 0.00000 -0.00003 -0.00299 D98 3.12021 0.00001 -0.00029 0.00044 0.00015 3.12036 D99 -0.02643 0.00001 -0.00016 0.00007 -0.00009 -0.02652 D100 0.00297 0.00001 -0.00011 0.00007 -0.00004 0.00292 D101 3.13952 0.00000 0.00001 -0.00030 -0.00029 3.13923 D102 -2.05156 -0.00001 0.00094 -0.00052 0.00042 -2.05115 D103 2.10980 0.00001 0.00086 -0.00061 0.00025 2.11005 D104 0.04815 0.00000 0.00078 -0.00065 0.00013 0.04828 D105 1.09482 -0.00001 0.00082 -0.00017 0.00065 1.09547 D106 -1.02700 0.00001 0.00074 -0.00025 0.00048 -1.02652 D107 -3.08865 0.00001 0.00066 -0.00030 0.00036 -3.08829 D108 3.08915 0.00000 0.00035 -0.00068 -0.00033 3.08882 D109 -1.08769 -0.00001 0.00047 -0.00077 -0.00030 -1.08799 D110 0.94406 -0.00001 0.00046 -0.00077 -0.00031 0.94375 D111 -1.13290 0.00001 0.00035 -0.00057 -0.00022 -1.13313 D112 0.97344 0.00000 0.00047 -0.00066 -0.00019 0.97325 D113 3.00519 0.00000 0.00047 -0.00067 -0.00020 3.00499 D114 1.00227 0.00000 0.00033 -0.00054 -0.00021 1.00206 D115 3.10862 0.00000 0.00045 -0.00063 -0.00018 3.10844 D116 -1.14282 0.00000 0.00044 -0.00063 -0.00019 -1.14301 D117 3.02108 0.00001 -0.00063 -0.00093 -0.00156 3.01952 D118 0.91405 0.00000 -0.00061 -0.00095 -0.00156 0.91249 D119 -1.21816 0.00000 -0.00048 -0.00095 -0.00142 -1.21958 D120 -1.20392 -0.00002 0.00031 -0.00046 -0.00015 -1.20407 D121 2.95620 0.00000 0.00022 -0.00047 -0.00025 2.95595 D122 0.89086 -0.00001 0.00021 -0.00048 -0.00027 0.89060 D123 2.96037 -0.00001 0.00010 -0.00043 -0.00033 2.96004 D124 0.83730 0.00001 0.00001 -0.00044 -0.00043 0.83687 D125 -1.22803 0.00000 0.00001 -0.00045 -0.00045 -1.22848 D126 0.94893 -0.00001 0.00014 -0.00037 -0.00022 0.94871 D127 -1.17413 0.00001 0.00005 -0.00038 -0.00032 -1.17445 D128 3.04372 0.00000 0.00005 -0.00039 -0.00034 3.04338 D129 -3.13801 0.00000 -0.00002 -0.00003 -0.00005 -3.13806 D130 -1.06360 0.00000 -0.00006 -0.00004 -0.00010 -1.06370 D131 1.00051 0.00000 -0.00001 -0.00007 -0.00008 1.00043 D132 -1.05703 0.00000 -0.00002 -0.00002 -0.00004 -1.05707 D133 1.01738 0.00001 -0.00005 -0.00003 -0.00009 1.01730 D134 3.08150 0.00001 -0.00001 -0.00006 -0.00007 3.08143 D135 1.03510 0.00000 0.00006 -0.00006 0.00000 1.03510 D136 3.10950 0.00000 0.00003 -0.00007 -0.00004 3.10946 D137 -1.10957 0.00000 0.00007 -0.00010 -0.00003 -1.10959 D138 -3.12719 0.00001 0.00022 0.00018 0.00040 -3.12678 D139 1.01170 -0.00001 0.00023 0.00014 0.00036 1.01207 D140 -1.06318 0.00000 0.00019 0.00022 0.00040 -1.06278 D141 -2.81231 -0.00001 0.00059 0.00002 0.00061 -2.81169 D142 0.33991 0.00000 0.00059 0.00015 0.00074 0.34065 D143 1.38097 0.00000 0.00056 0.00007 0.00064 1.38161 D144 -1.74999 0.00001 0.00056 0.00020 0.00077 -1.74923 D145 -0.63009 0.00000 0.00050 0.00001 0.00051 -0.62958 D146 2.52213 0.00001 0.00050 0.00014 0.00064 2.52277 D147 -3.10754 -0.00001 0.00026 -0.00013 0.00013 -3.10741 D148 0.02383 -0.00001 0.00026 -0.00026 0.00001 0.02384 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.030141 0.001800 NO RMS Displacement 0.004508 0.001200 NO Predicted change in Energy=-4.630743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.162108 -3.209179 -0.390170 2 6 0 -0.391548 -4.233170 0.734558 3 1 0 -0.167503 -3.802826 1.717123 4 1 0 -1.430910 -4.572827 0.742119 5 1 0 0.259220 -5.102814 0.588860 6 6 0 -0.434041 -3.834171 -1.773628 7 1 0 -0.221383 -3.129170 -2.585856 8 1 0 0.192262 -4.721383 -1.921180 9 1 0 -1.483900 -4.134599 -1.854688 10 6 0 -1.030428 -1.972654 -0.203301 11 6 0 -0.515508 -0.659368 -0.279173 12 6 0 -1.455375 0.381811 -0.073336 13 7 0 -2.737359 0.118850 0.217559 14 6 0 -3.117480 -1.161860 0.231604 15 7 0 -2.327310 -2.216782 0.026263 16 7 0 -4.463428 -1.427014 0.521581 17 6 0 -4.879292 -2.830307 0.677625 18 1 0 -4.225248 -3.297643 1.415354 19 1 0 -5.909135 -2.844101 1.028714 20 1 0 -4.801410 -3.387475 -0.261555 21 16 0 -5.680379 -0.320348 -0.041985 22 6 0 -5.574876 1.043528 1.125870 23 1 0 -6.356679 1.749738 0.835531 24 1 0 -5.762860 0.653052 2.127152 25 1 0 -4.583854 1.485528 1.040155 26 8 0 -5.334880 0.163660 -1.377270 27 8 0 -6.950240 -1.013280 0.190175 28 6 0 -1.126470 1.834544 -0.150182 29 6 0 -1.598382 2.700180 0.848350 30 6 0 -1.351595 4.069926 0.788713 31 6 0 -0.642057 4.570356 -0.296697 32 6 0 -0.173731 3.745750 -1.313213 33 6 0 -0.414251 2.376997 -1.230113 34 1 0 -0.052610 1.727581 -2.019652 35 1 0 0.369022 4.176753 -2.147523 36 9 0 -0.403483 5.895604 -0.367271 37 1 0 -1.699513 4.746806 1.562013 38 1 0 -2.155471 2.289788 1.684631 39 6 0 0.927508 -0.435807 -0.533446 40 6 0 1.744830 0.333141 0.194541 41 6 0 3.211612 0.507884 -0.089426 42 6 0 4.057542 -0.016544 1.087128 43 6 0 5.577705 0.035808 0.896817 44 6 0 6.077862 -0.960804 -0.166572 45 6 0 7.578670 -0.905079 -0.343487 46 8 0 7.979277 -1.445745 -1.511685 47 1 0 8.954639 -1.394031 -1.523071 48 8 0 8.367973 -0.443018 0.460802 49 1 0 5.821881 -1.980699 0.152169 50 1 0 5.604620 -0.804833 -1.142065 51 8 0 6.152226 -0.247614 2.159670 52 1 0 7.117416 -0.197942 2.029232 53 1 0 5.873411 1.052351 0.575576 54 1 0 3.821874 0.577058 1.977965 55 1 0 3.770616 -1.052871 1.306217 56 8 0 3.410315 1.908704 -0.307860 57 1 0 4.363172 2.072757 -0.384096 58 1 0 3.459705 -0.055473 -1.005369 59 1 0 1.369409 0.889405 1.051916 60 1 0 1.351544 -0.971252 -1.384011 61 1 0 0.886890 -2.898664 -0.351730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687007 0.0545090 0.0438280 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5414337866 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000058 0.000018 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634507 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016927 0.000033007 0.000032290 2 6 -0.000009428 -0.000000883 -0.000012687 3 1 0.000005853 0.000001299 -0.000007514 4 1 0.000002911 0.000009125 0.000006273 5 1 0.000010718 0.000002034 0.000006070 6 6 -0.000015659 0.000026176 0.000005510 7 1 0.000011891 -0.000016606 0.000007272 8 1 0.000000076 -0.000001436 -0.000004159 9 1 0.000001414 -0.000004400 -0.000007322 10 6 -0.000036099 -0.000059958 -0.000048111 11 6 -0.000010891 -0.000010745 0.000051984 12 6 0.000057884 0.000054718 0.000011830 13 7 -0.000008641 -0.000022995 -0.000037013 14 6 -0.000035956 -0.000010211 0.000059624 15 7 0.000043536 0.000045691 0.000017585 16 7 -0.000017162 -0.000016634 -0.000058181 17 6 0.000008207 -0.000002601 0.000022574 18 1 -0.000002268 0.000000931 -0.000006411 19 1 -0.000012708 -0.000000828 -0.000004318 20 1 0.000006215 0.000005770 -0.000004235 21 16 -0.000029808 0.000008714 -0.000014039 22 6 -0.000004862 -0.000008297 -0.000001955 23 1 0.000003755 0.000000029 -0.000007277 24 1 0.000002878 0.000000933 -0.000002822 25 1 -0.000000781 0.000002300 -0.000003999 26 8 0.000011418 -0.000015272 -0.000004696 27 8 0.000023042 0.000005492 0.000021735 28 6 0.000000757 0.000002205 0.000006751 29 6 -0.000012083 -0.000008111 0.000016536 30 6 -0.000000459 -0.000001436 -0.000016982 31 6 0.000032153 0.000007803 0.000011338 32 6 -0.000020078 -0.000012706 0.000025780 33 6 -0.000010113 -0.000005074 -0.000025078 34 1 0.000003030 -0.000001971 -0.000001293 35 1 0.000006668 -0.000001628 -0.000007707 36 9 -0.000004150 -0.000009531 -0.000006326 37 1 -0.000000128 -0.000002563 -0.000004455 38 1 0.000003827 -0.000003074 -0.000002175 39 6 0.000041762 0.000020180 -0.000027081 40 6 -0.000006387 -0.000017105 -0.000059999 41 6 -0.000047859 -0.000021130 0.000080704 42 6 -0.000011118 -0.000024756 -0.000016016 43 6 -0.000027143 0.000086512 0.000000991 44 6 0.000038164 -0.000028047 -0.000029131 45 6 0.000037705 -0.000016048 -0.000029655 46 8 -0.000015351 -0.000004766 0.000021489 47 1 -0.000007129 0.000007393 -0.000007482 48 8 -0.000006644 0.000016901 0.000017040 49 1 0.000010227 0.000009370 0.000003533 50 1 -0.000022785 0.000008231 0.000012355 51 8 -0.000013261 -0.000064606 -0.000006315 52 1 -0.000010294 0.000001780 0.000020592 53 1 0.000010159 -0.000000896 0.000024000 54 1 -0.000002297 0.000018422 -0.000001845 55 1 0.000003949 -0.000009359 0.000006484 56 8 0.000026492 -0.000003889 -0.000062948 57 1 -0.000017725 -0.000001817 0.000007830 58 1 0.000023709 0.000020667 -0.000005659 59 1 0.000011227 0.000006059 0.000032322 60 1 -0.000026442 0.000002647 -0.000002699 61 1 -0.000010845 0.000004988 0.000007097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086512 RMS 0.000022433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095806 RMS 0.000017009 Search for a local minimum. Step number 34 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 DE= -4.53D-07 DEPred=-4.63D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 2.17D-02 DXMaxT set to 4.73D-01 ITU= 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 ITU= 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00149 0.00190 0.00227 0.00236 Eigenvalues --- 0.00243 0.00255 0.00275 0.00321 0.00465 Eigenvalues --- 0.00489 0.00500 0.00536 0.00674 0.00803 Eigenvalues --- 0.01242 0.01291 0.01349 0.01426 0.01555 Eigenvalues --- 0.01560 0.01707 0.01757 0.01763 0.01764 Eigenvalues --- 0.01765 0.01767 0.01769 0.01780 0.01839 Eigenvalues --- 0.01901 0.01942 0.02211 0.02339 0.03139 Eigenvalues --- 0.03251 0.03481 0.03648 0.03916 0.04178 Eigenvalues --- 0.04343 0.04673 0.04693 0.04830 0.04982 Eigenvalues --- 0.05065 0.05162 0.05224 0.05401 0.05448 Eigenvalues --- 0.05475 0.05549 0.05565 0.06106 0.06419 Eigenvalues --- 0.07038 0.07255 0.07454 0.07858 0.08803 Eigenvalues --- 0.08855 0.09322 0.09588 0.12467 0.13033 Eigenvalues --- 0.13855 0.14712 0.15564 0.15761 0.15824 Eigenvalues --- 0.15883 0.15937 0.15967 0.15987 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16013 0.16027 0.16044 0.16155 0.16251 Eigenvalues --- 0.16390 0.16551 0.16850 0.17364 0.17825 Eigenvalues --- 0.18168 0.19353 0.19728 0.20044 0.21645 Eigenvalues --- 0.21847 0.21976 0.22395 0.22877 0.23061 Eigenvalues --- 0.23934 0.24090 0.24241 0.24590 0.24859 Eigenvalues --- 0.24979 0.25040 0.25216 0.25301 0.25800 Eigenvalues --- 0.26335 0.26834 0.27440 0.27641 0.28199 Eigenvalues --- 0.28251 0.28292 0.28434 0.28602 0.28618 Eigenvalues --- 0.28679 0.28990 0.29482 0.30206 0.30669 Eigenvalues --- 0.32180 0.32579 0.32780 0.32925 0.33306 Eigenvalues --- 0.33974 0.34369 0.34571 0.34619 0.34646 Eigenvalues --- 0.34696 0.34742 0.34782 0.34794 0.34801 Eigenvalues --- 0.34811 0.34812 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34815 0.34816 0.34822 0.34825 Eigenvalues --- 0.34835 0.34874 0.34913 0.35082 0.35116 Eigenvalues --- 0.35369 0.38072 0.38453 0.38705 0.39806 Eigenvalues --- 0.39854 0.40591 0.40752 0.41145 0.41345 Eigenvalues --- 0.41665 0.41775 0.41819 0.41893 0.42648 Eigenvalues --- 0.44017 0.46504 0.49571 0.51123 0.54779 Eigenvalues --- 0.65227 0.75768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.60864729D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46827 -0.18945 -0.27644 0.04702 -0.04941 Iteration 1 RMS(Cart)= 0.00561545 RMS(Int)= 0.00001522 Iteration 2 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90687 0.00000 0.00015 0.00011 0.00026 2.90713 R2 2.91442 0.00000 -0.00010 -0.00005 -0.00015 2.91427 R3 2.87704 -0.00001 0.00000 -0.00005 -0.00005 2.87699 R4 2.06862 0.00000 -0.00005 -0.00002 -0.00008 2.06854 R5 2.07080 0.00001 0.00000 0.00001 0.00001 2.07081 R6 2.06638 0.00001 0.00003 0.00004 0.00007 2.06645 R7 2.07096 -0.00001 0.00001 -0.00001 0.00000 2.07096 R8 2.07178 -0.00002 -0.00001 -0.00004 -0.00005 2.07173 R9 2.07110 0.00000 0.00001 0.00000 0.00001 2.07111 R10 2.06926 -0.00001 -0.00003 -0.00005 -0.00008 2.06918 R11 2.66955 0.00002 0.00002 -0.00004 -0.00002 2.66953 R12 2.53125 0.00004 -0.00001 0.00008 0.00008 2.53132 R13 2.67900 0.00002 -0.00002 0.00008 0.00006 2.67905 R14 2.80096 0.00002 -0.00006 0.00005 -0.00001 2.80095 R15 2.53340 -0.00006 0.00001 -0.00008 -0.00007 2.53333 R16 2.81849 -0.00001 0.00002 0.00001 0.00003 2.81852 R17 2.52468 0.00000 0.00000 0.00002 0.00002 2.52470 R18 2.52078 -0.00005 0.00002 -0.00011 -0.00009 2.52069 R19 2.64964 -0.00005 -0.00001 -0.00008 -0.00008 2.64956 R20 2.78151 0.00001 -0.00002 0.00001 -0.00002 2.78149 R21 3.28578 0.00000 -0.00006 0.00000 -0.00006 3.28572 R22 2.06181 0.00000 -0.00001 0.00000 0.00000 2.06181 R23 2.05627 -0.00001 0.00002 -0.00002 0.00000 2.05627 R24 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 R25 3.39897 0.00000 0.00000 -0.00001 -0.00001 3.39897 R26 2.76225 -0.00002 0.00000 0.00003 0.00003 2.76227 R27 2.76869 0.00003 -0.00001 0.00012 0.00011 2.76880 R28 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R29 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05697 0.00000 0.00001 0.00000 0.00001 2.05697 R31 2.65175 0.00000 -0.00003 -0.00001 -0.00004 2.65170 R32 2.65085 0.00001 -0.00001 0.00002 0.00001 2.65086 R33 2.63253 0.00001 -0.00001 0.00002 0.00001 2.63254 R34 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R35 2.62664 -0.00001 0.00000 -0.00003 -0.00002 2.62662 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62707 0.00001 -0.00001 0.00001 0.00000 2.62706 R38 2.54810 0.00000 0.00001 0.00000 0.00001 2.54812 R39 2.63089 -0.00002 0.00002 -0.00002 -0.00001 2.63088 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04920 0.00000 0.00001 -0.00001 0.00000 2.04920 R42 2.52776 0.00003 -0.00003 0.00000 -0.00003 2.52773 R43 2.06142 0.00002 -0.00001 0.00006 0.00006 2.06148 R44 2.84253 0.00000 0.00004 0.00004 0.00008 2.84261 R45 2.05751 0.00000 0.00001 0.00001 0.00002 2.05753 R46 2.91220 0.00000 0.00000 0.00000 0.00000 2.91220 R47 2.70534 0.00005 -0.00012 0.00003 -0.00009 2.70526 R48 2.08545 -0.00002 0.00004 -0.00002 0.00002 2.08547 R49 2.89681 -0.00002 0.00006 -0.00003 0.00002 2.89683 R50 2.07138 0.00000 0.00000 -0.00001 0.00000 2.07138 R51 2.07380 0.00001 0.00000 0.00001 0.00001 2.07380 R52 2.91177 -0.00005 0.00005 -0.00005 0.00000 2.91177 R53 2.67595 0.00005 -0.00009 0.00010 0.00001 2.67596 R54 2.09069 -0.00002 0.00002 -0.00002 0.00000 2.09068 R55 2.85769 -0.00001 -0.00001 -0.00002 -0.00003 2.85766 R56 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 R57 2.06998 0.00001 -0.00003 0.00001 -0.00001 2.06997 R58 2.54762 0.00002 -0.00001 0.00000 -0.00001 2.54761 R59 2.30158 -0.00002 0.00001 -0.00002 -0.00001 2.30156 R60 1.84588 0.00000 -0.00001 0.00000 -0.00001 1.84587 R61 1.84292 0.00000 0.00000 0.00000 0.00000 1.84292 R62 1.83280 0.00001 0.00000 0.00000 0.00000 1.83280 A1 1.93888 0.00002 -0.00005 0.00005 0.00001 1.93888 A2 1.94534 -0.00004 -0.00042 -0.00045 -0.00087 1.94447 A3 1.88188 0.00001 -0.00014 -0.00004 -0.00018 1.88170 A4 1.91631 0.00002 0.00031 0.00028 0.00059 1.91690 A5 1.89170 -0.00001 0.00009 0.00003 0.00013 1.89182 A6 1.88793 0.00001 0.00020 0.00014 0.00034 1.88827 A7 1.94302 -0.00001 0.00002 -0.00001 0.00000 1.94302 A8 1.93222 -0.00001 -0.00009 -0.00012 -0.00021 1.93201 A9 1.92034 0.00002 0.00001 0.00011 0.00012 1.92045 A10 1.88612 0.00000 0.00007 0.00006 0.00013 1.88625 A11 1.88539 0.00000 0.00001 0.00000 0.00001 1.88540 A12 1.89532 -0.00001 -0.00002 -0.00003 -0.00004 1.89528 A13 1.94957 -0.00001 -0.00003 -0.00010 -0.00013 1.94944 A14 1.92630 -0.00001 -0.00004 -0.00007 -0.00010 1.92620 A15 1.92479 0.00000 0.00004 0.00001 0.00005 1.92484 A16 1.88596 0.00001 -0.00002 0.00001 -0.00001 1.88595 A17 1.88342 0.00001 0.00003 0.00006 0.00010 1.88352 A18 1.89213 0.00001 0.00002 0.00008 0.00011 1.89223 A19 2.14191 0.00010 0.00027 0.00036 0.00063 2.14254 A20 2.00999 -0.00007 -0.00026 -0.00029 -0.00055 2.00944 A21 2.13123 -0.00003 -0.00001 -0.00005 -0.00007 2.13116 A22 2.01896 0.00000 -0.00004 0.00001 -0.00003 2.01894 A23 2.09937 0.00008 0.00011 0.00020 0.00032 2.09968 A24 2.16467 -0.00008 -0.00008 -0.00022 -0.00029 2.16437 A25 2.11931 0.00001 0.00007 0.00002 0.00009 2.11940 A26 2.16720 -0.00002 -0.00005 -0.00004 -0.00009 2.16711 A27 1.99666 0.00001 -0.00002 0.00003 0.00001 1.99667 A28 2.05149 0.00000 -0.00004 -0.00002 -0.00006 2.05142 A29 2.19931 0.00002 -0.00002 0.00004 0.00002 2.19933 A30 2.04494 -0.00005 0.00002 -0.00008 -0.00006 2.04488 A31 2.03858 0.00002 0.00000 0.00004 0.00004 2.03862 A32 2.04403 0.00000 0.00004 0.00003 0.00007 2.04410 A33 2.06398 0.00000 0.00005 -0.00007 -0.00001 2.06396 A34 2.07654 -0.00001 0.00003 -0.00005 -0.00002 2.07652 A35 2.03020 0.00001 0.00003 0.00000 0.00004 2.03024 A36 1.88670 -0.00001 -0.00002 -0.00001 -0.00003 1.88668 A37 1.88987 0.00001 0.00001 -0.00001 0.00000 1.88987 A38 1.95428 0.00000 0.00005 -0.00002 0.00003 1.95431 A39 1.92170 0.00000 -0.00003 0.00002 -0.00001 1.92169 A40 1.89591 0.00001 -0.00001 0.00000 -0.00001 1.89590 A41 1.91524 0.00000 0.00000 0.00002 0.00002 1.91525 A42 1.80402 0.00000 0.00001 -0.00005 -0.00004 1.80398 A43 1.91920 0.00000 0.00001 -0.00001 0.00000 1.91920 A44 1.82786 0.00000 -0.00001 0.00008 0.00007 1.82793 A45 1.90518 -0.00001 0.00001 -0.00008 -0.00006 1.90511 A46 1.88239 0.00000 0.00001 -0.00001 0.00000 1.88239 A47 2.10159 0.00001 -0.00003 0.00006 0.00003 2.10162 A48 1.84996 0.00000 0.00000 -0.00001 -0.00001 1.84995 A49 1.89061 0.00000 -0.00002 0.00001 -0.00001 1.89060 A50 1.88618 0.00000 0.00002 -0.00001 0.00001 1.88619 A51 1.93033 0.00000 0.00001 0.00001 0.00002 1.93035 A52 1.94766 0.00000 0.00002 -0.00001 0.00001 1.94767 A53 1.95461 0.00000 -0.00002 -0.00001 -0.00002 1.95459 A54 2.08292 -0.00001 0.00009 -0.00001 0.00008 2.08300 A55 2.12738 0.00001 -0.00012 0.00002 -0.00010 2.12727 A56 2.07147 0.00000 0.00003 0.00001 0.00004 2.07151 A57 2.11357 0.00000 -0.00003 0.00000 -0.00003 2.11353 A58 2.08016 0.00000 0.00002 0.00001 0.00003 2.08019 A59 2.08940 0.00000 0.00001 -0.00001 0.00001 2.08941 A60 2.06902 -0.00001 0.00002 -0.00001 0.00001 2.06902 A61 2.12479 0.00001 -0.00001 0.00002 0.00001 2.12480 A62 2.08937 0.00000 -0.00001 -0.00001 -0.00002 2.08935 A63 2.12870 0.00000 0.00001 0.00002 0.00002 2.12872 A64 2.07721 0.00000 -0.00003 0.00000 -0.00003 2.07718 A65 2.07728 -0.00001 0.00002 -0.00002 0.00000 2.07728 A66 2.07296 0.00000 -0.00002 -0.00001 -0.00003 2.07293 A67 2.08901 -0.00001 0.00003 -0.00003 0.00000 2.08901 A68 2.12122 0.00001 -0.00001 0.00003 0.00003 2.12124 A69 2.11047 -0.00001 0.00000 0.00000 0.00000 2.11046 A70 2.09239 0.00000 -0.00003 0.00000 -0.00003 2.09237 A71 2.08026 0.00000 0.00003 0.00001 0.00003 2.08030 A72 2.19964 0.00001 0.00006 0.00000 0.00006 2.19970 A73 2.02436 0.00000 0.00001 0.00005 0.00006 2.02441 A74 2.05896 -0.00002 -0.00007 -0.00005 -0.00012 2.05884 A75 2.16501 -0.00003 0.00004 -0.00008 -0.00004 2.16497 A76 2.10781 -0.00002 0.00015 -0.00004 0.00011 2.10792 A77 2.01035 0.00005 -0.00019 0.00012 -0.00007 2.01028 A78 1.93008 0.00003 -0.00009 0.00011 0.00002 1.93010 A79 1.85232 0.00002 0.00002 0.00002 0.00004 1.85236 A80 1.89294 -0.00003 0.00006 -0.00004 0.00002 1.89296 A81 1.95334 -0.00005 0.00014 -0.00017 -0.00004 1.95330 A82 1.91404 0.00002 -0.00016 0.00014 -0.00002 1.91401 A83 1.91949 0.00001 0.00004 -0.00005 -0.00002 1.91947 A84 2.02411 -0.00003 0.00011 -0.00010 0.00000 2.02411 A85 1.89460 -0.00001 0.00012 -0.00013 0.00000 1.89460 A86 1.90738 0.00002 -0.00010 0.00012 0.00002 1.90739 A87 1.87089 0.00002 -0.00008 -0.00003 -0.00011 1.87078 A88 1.89264 0.00001 -0.00003 0.00011 0.00008 1.89272 A89 1.86810 0.00000 -0.00002 0.00004 0.00001 1.86811 A90 1.96653 0.00002 0.00003 0.00000 0.00002 1.96656 A91 1.85958 0.00003 -0.00003 0.00006 0.00003 1.85962 A92 1.90973 -0.00002 0.00003 -0.00009 -0.00007 1.90967 A93 1.93298 -0.00005 0.00005 -0.00007 -0.00002 1.93296 A94 1.88299 0.00001 -0.00007 0.00005 -0.00003 1.88297 A95 1.91178 0.00001 0.00000 0.00006 0.00006 1.91184 A96 1.95957 -0.00003 -0.00006 0.00001 -0.00004 1.95953 A97 1.90132 -0.00001 0.00002 -0.00009 -0.00007 1.90125 A98 1.96304 0.00003 -0.00008 0.00010 0.00002 1.96306 A99 1.87481 0.00002 -0.00003 0.00003 0.00000 1.87481 A100 1.89583 0.00000 0.00009 -0.00003 0.00006 1.89589 A101 1.86487 -0.00001 0.00007 -0.00002 0.00005 1.86492 A102 1.96222 0.00000 0.00004 -0.00001 0.00003 1.96225 A103 2.18939 0.00000 -0.00005 0.00002 -0.00003 2.18937 A104 2.13152 0.00000 0.00001 -0.00001 0.00000 2.13152 A105 1.86041 0.00001 -0.00001 0.00000 -0.00001 1.86040 A106 1.84634 -0.00001 0.00002 0.00003 0.00004 1.84638 A107 1.89006 -0.00002 0.00006 -0.00010 -0.00004 1.89001 D1 3.10885 0.00000 -0.00045 -0.00045 -0.00089 3.10796 D2 -1.07589 -0.00001 -0.00040 -0.00047 -0.00087 -1.07676 D3 1.01922 -0.00001 -0.00047 -0.00051 -0.00098 1.01824 D4 -1.03116 0.00001 -0.00037 -0.00037 -0.00074 -1.03190 D5 1.06728 0.00000 -0.00032 -0.00039 -0.00072 1.06657 D6 -3.12079 0.00001 -0.00040 -0.00043 -0.00083 -3.12162 D7 1.03842 0.00000 -0.00045 -0.00049 -0.00094 1.03748 D8 3.13687 0.00000 -0.00041 -0.00051 -0.00092 3.13595 D9 -1.05121 0.00000 -0.00048 -0.00055 -0.00103 -1.05224 D10 -3.08788 -0.00001 0.00034 0.00004 0.00038 -3.08750 D11 -0.98928 -0.00001 0.00027 -0.00006 0.00021 -0.98907 D12 1.10093 -0.00001 0.00029 0.00001 0.00031 1.10123 D13 1.03547 0.00001 0.00068 0.00038 0.00106 1.03654 D14 3.13407 0.00001 0.00061 0.00029 0.00089 3.13497 D15 -1.05890 0.00001 0.00063 0.00036 0.00099 -1.05791 D16 -1.02338 0.00000 0.00021 0.00004 0.00024 -1.02313 D17 1.07522 0.00000 0.00013 -0.00006 0.00007 1.07529 D18 -3.11775 0.00000 0.00016 0.00001 0.00017 -3.11758 D19 2.28816 -0.00001 -0.00542 -0.00536 -0.01079 2.27737 D20 -0.86464 -0.00001 -0.00506 -0.00434 -0.00941 -0.87405 D21 -1.83898 -0.00001 -0.00555 -0.00541 -0.01096 -1.84994 D22 1.29141 0.00000 -0.00518 -0.00439 -0.00958 1.28183 D23 0.22220 0.00000 -0.00514 -0.00513 -0.01027 0.21194 D24 -2.93059 0.00000 -0.00478 -0.00411 -0.00889 -2.93948 D25 -3.13495 0.00001 0.00010 0.00092 0.00102 -3.13392 D26 -0.01333 0.00000 0.00002 0.00079 0.00081 -0.01252 D27 0.01862 0.00000 -0.00029 -0.00016 -0.00045 0.01817 D28 3.14024 0.00000 -0.00036 -0.00030 -0.00066 3.13957 D29 3.11097 -0.00001 -0.00027 -0.00081 -0.00108 3.10989 D30 -0.04175 0.00000 0.00009 0.00020 0.00030 -0.04145 D31 0.03697 0.00000 0.00024 -0.00004 0.00020 0.03717 D32 -3.10947 -0.00001 0.00025 -0.00003 0.00022 -3.10924 D33 -3.08381 0.00000 0.00032 0.00010 0.00042 -3.08339 D34 0.05294 -0.00001 0.00033 0.00011 0.00044 0.05338 D35 -2.23644 0.00001 -0.00032 0.00152 0.00120 -2.23524 D36 0.88142 0.00001 -0.00015 0.00143 0.00128 0.88270 D37 0.88343 0.00000 -0.00040 0.00138 0.00097 0.88440 D38 -2.28189 0.00001 -0.00023 0.00128 0.00105 -2.28085 D39 -0.06547 0.00000 -0.00001 0.00018 0.00018 -0.06529 D40 3.08052 0.00000 -0.00002 0.00018 0.00016 3.08068 D41 -2.34473 0.00000 0.00018 -0.00025 -0.00008 -2.34481 D42 0.85478 -0.00001 0.00035 -0.00065 -0.00030 0.85448 D43 0.79232 -0.00001 0.00019 -0.00024 -0.00006 0.79227 D44 -2.29135 -0.00001 0.00036 -0.00064 -0.00028 -2.29163 D45 0.04232 0.00000 -0.00022 -0.00015 -0.00037 0.04195 D46 -3.12907 -0.00001 -0.00005 -0.00017 -0.00022 -3.12929 D47 0.01138 0.00000 0.00018 -0.00005 0.00013 0.01151 D48 -3.10051 0.00001 0.00001 -0.00003 -0.00002 -3.10053 D49 -3.03564 0.00001 -0.00002 -0.00019 -0.00021 -3.03584 D50 0.61525 0.00001 -0.00027 0.00005 -0.00022 0.61503 D51 0.07895 0.00000 0.00014 -0.00020 -0.00007 0.07888 D52 -2.55335 0.00000 -0.00012 0.00003 -0.00008 -2.55344 D53 0.92829 0.00000 -0.00016 0.00038 0.00021 0.92850 D54 3.00985 0.00000 -0.00020 0.00039 0.00018 3.01004 D55 -1.15947 0.00000 -0.00016 0.00039 0.00022 -1.15924 D56 -2.70925 -0.00001 0.00008 0.00013 0.00021 -2.70904 D57 -0.62768 0.00000 0.00004 0.00014 0.00018 -0.62750 D58 1.48618 0.00000 0.00008 0.00015 0.00022 1.48640 D59 -1.36084 0.00001 0.00009 0.00007 0.00016 -1.36068 D60 0.67131 0.00000 0.00011 -0.00005 0.00006 0.67137 D61 2.95280 0.00001 0.00007 0.00007 0.00015 2.95295 D62 2.28042 0.00001 -0.00016 0.00032 0.00016 2.28058 D63 -1.97061 0.00000 -0.00014 0.00021 0.00006 -1.97055 D64 0.31088 0.00001 -0.00018 0.00033 0.00015 0.31102 D65 -3.09970 -0.00001 0.00005 -0.00005 0.00000 -3.09970 D66 -1.02769 0.00000 0.00005 -0.00003 0.00002 -1.02768 D67 1.09345 0.00000 0.00003 -0.00004 -0.00001 1.09344 D68 1.14143 0.00000 0.00004 0.00002 0.00005 1.14148 D69 -3.06975 0.00000 0.00003 0.00003 0.00006 -3.06968 D70 -0.94860 0.00001 0.00001 0.00003 0.00004 -0.94856 D71 -1.17022 0.00000 0.00005 0.00001 0.00007 -1.17015 D72 0.90179 0.00000 0.00005 0.00003 0.00008 0.90187 D73 3.02294 0.00000 0.00003 0.00003 0.00005 3.02299 D74 -3.10315 0.00000 0.00006 -0.00011 -0.00005 -3.10320 D75 0.04985 0.00000 0.00004 -0.00013 -0.00010 0.04975 D76 -0.01761 0.00000 -0.00011 0.00028 0.00017 -0.01744 D77 3.13539 0.00000 -0.00013 0.00025 0.00012 3.13550 D78 3.08732 0.00000 -0.00006 0.00008 0.00002 3.08734 D79 -0.04275 0.00000 -0.00006 0.00022 0.00016 -0.04258 D80 0.00328 0.00000 0.00011 -0.00032 -0.00021 0.00307 D81 -3.12678 0.00000 0.00011 -0.00017 -0.00007 -3.12685 D82 0.01743 0.00000 0.00002 -0.00003 -0.00002 0.01741 D83 -3.12638 0.00000 0.00000 -0.00002 -0.00002 -3.12641 D84 -3.13563 0.00000 0.00004 -0.00001 0.00003 -3.13559 D85 0.00374 0.00000 0.00002 0.00001 0.00003 0.00377 D86 -0.00294 0.00000 0.00008 -0.00019 -0.00011 -0.00304 D87 3.13601 0.00001 -0.00006 0.00025 0.00019 3.13620 D88 3.14083 0.00000 0.00010 -0.00020 -0.00010 3.14073 D89 -0.00341 0.00000 -0.00004 0.00024 0.00020 -0.00321 D90 -0.01096 0.00000 -0.00008 0.00015 0.00007 -0.01089 D91 3.13280 0.00000 -0.00009 0.00018 0.00009 3.13289 D92 3.13329 0.00000 0.00006 -0.00029 -0.00023 3.13306 D93 -0.00614 0.00000 0.00005 -0.00026 -0.00021 -0.00635 D94 0.01068 0.00000 -0.00002 0.00011 0.00009 0.01077 D95 3.14082 0.00000 -0.00001 -0.00004 -0.00005 3.14077 D96 -3.13313 0.00000 -0.00001 0.00008 0.00007 -3.13306 D97 -0.00299 0.00000 0.00000 -0.00007 -0.00007 -0.00306 D98 3.12036 0.00001 0.00008 0.00000 0.00008 3.12045 D99 -0.02652 0.00001 -0.00006 0.00021 0.00015 -0.02637 D100 0.00292 0.00001 -0.00009 0.00010 0.00000 0.00293 D101 3.13923 0.00001 -0.00023 0.00031 0.00007 3.13930 D102 -2.05115 -0.00002 0.00027 -0.00005 0.00022 -2.05092 D103 2.11005 0.00001 0.00015 0.00009 0.00023 2.11028 D104 0.04828 0.00001 0.00006 0.00016 0.00022 0.04850 D105 1.09547 -0.00002 0.00041 -0.00025 0.00016 1.09563 D106 -1.02652 0.00001 0.00028 -0.00011 0.00017 -1.02635 D107 -3.08829 0.00001 0.00019 -0.00004 0.00016 -3.08814 D108 3.08882 0.00000 -0.00016 0.00052 0.00036 3.08917 D109 -1.08799 -0.00001 -0.00010 0.00031 0.00021 -1.08777 D110 0.94375 0.00000 -0.00011 0.00035 0.00024 0.94399 D111 -1.13313 0.00001 -0.00010 0.00050 0.00040 -1.13273 D112 0.97325 0.00000 -0.00004 0.00029 0.00026 0.97351 D113 3.00499 0.00001 -0.00005 0.00033 0.00028 3.00527 D114 1.00206 0.00000 -0.00008 0.00041 0.00033 1.00239 D115 3.10844 0.00000 -0.00001 0.00020 0.00019 3.10863 D116 -1.14301 0.00000 -0.00003 0.00024 0.00022 -1.14279 D117 3.01952 0.00002 -0.00111 0.00095 -0.00016 3.01935 D118 0.91249 0.00000 -0.00109 0.00090 -0.00019 0.91229 D119 -1.21958 0.00000 -0.00100 0.00088 -0.00012 -1.21971 D120 -1.20407 -0.00002 0.00002 -0.00041 -0.00039 -1.20446 D121 2.95595 0.00001 -0.00003 -0.00037 -0.00040 2.95555 D122 0.89060 -0.00001 -0.00003 -0.00042 -0.00045 0.89015 D123 2.96004 -0.00001 -0.00015 -0.00016 -0.00031 2.95973 D124 0.83687 0.00002 -0.00020 -0.00011 -0.00031 0.83656 D125 -1.22848 0.00001 -0.00020 -0.00017 -0.00037 -1.22885 D126 0.94871 -0.00001 -0.00006 -0.00024 -0.00030 0.94841 D127 -1.17445 0.00002 -0.00011 -0.00019 -0.00031 -1.17476 D128 3.04338 0.00000 -0.00012 -0.00025 -0.00036 3.04302 D129 -3.13806 -0.00001 0.00026 -0.00028 -0.00002 -3.13808 D130 -1.06370 -0.00001 0.00019 -0.00029 -0.00010 -1.06380 D131 1.00043 0.00000 0.00024 -0.00031 -0.00008 1.00036 D132 -1.05707 0.00001 0.00027 -0.00025 0.00002 -1.05704 D133 1.01730 0.00001 0.00020 -0.00026 -0.00006 1.01724 D134 3.08143 0.00001 0.00025 -0.00029 -0.00003 3.08140 D135 1.03510 -0.00001 0.00025 -0.00019 0.00007 1.03516 D136 3.10946 0.00000 0.00019 -0.00020 -0.00001 3.10945 D137 -1.10959 0.00000 0.00024 -0.00023 0.00001 -1.10958 D138 -3.12678 -0.00001 -0.00028 -0.00004 -0.00032 -3.12710 D139 1.01207 -0.00002 -0.00032 -0.00003 -0.00035 1.01171 D140 -1.06278 -0.00001 -0.00026 -0.00008 -0.00035 -1.06312 D141 -2.81169 -0.00001 0.00026 -0.00009 0.00017 -2.81152 D142 0.34065 -0.00001 0.00028 -0.00012 0.00016 0.34081 D143 1.38161 0.00000 0.00029 0.00000 0.00029 1.38190 D144 -1.74923 0.00000 0.00031 -0.00003 0.00028 -1.74895 D145 -0.62958 0.00000 0.00018 0.00002 0.00020 -0.62937 D146 2.52277 0.00000 0.00020 0.00000 0.00020 2.52296 D147 -3.10741 -0.00001 0.00008 -0.00026 -0.00018 -3.10759 D148 0.02384 -0.00001 0.00006 -0.00023 -0.00017 0.02367 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.037159 0.001800 NO RMS Displacement 0.005615 0.001200 NO Predicted change in Energy=-3.763082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.163041 -3.209493 -0.391737 2 6 0 -0.383986 -4.226090 0.741554 3 1 0 -0.152077 -3.789402 1.719488 4 1 0 -1.423445 -4.565188 0.759319 5 1 0 0.265217 -5.097014 0.596506 6 6 0 -0.444805 -3.843760 -1.768903 7 1 0 -0.237886 -3.144193 -2.587253 8 1 0 0.180590 -4.731878 -1.914884 9 1 0 -1.495154 -4.144734 -1.840481 10 6 0 -1.030704 -1.972427 -0.205614 11 6 0 -0.515638 -0.659163 -0.280653 12 6 0 -1.455454 0.381991 -0.074250 13 7 0 -2.737418 0.119081 0.216611 14 6 0 -3.117592 -1.161628 0.230283 15 7 0 -2.327595 -2.216480 0.024217 16 7 0 -4.463452 -1.426747 0.520490 17 6 0 -4.879444 -2.830065 0.675879 18 1 0 -4.225374 -3.297805 1.413327 19 1 0 -5.909248 -2.843926 1.027076 20 1 0 -4.801696 -3.386810 -0.263562 21 16 0 -5.680360 -0.319593 -0.042107 22 6 0 -5.574077 1.043702 1.126352 23 1 0 -6.355835 1.750223 0.836655 24 1 0 -5.761741 0.652779 2.127520 25 1 0 -4.582984 1.485516 1.040471 26 8 0 -5.335196 0.165046 -1.377266 27 8 0 -6.950376 -1.012315 0.190178 28 6 0 -1.126349 1.834726 -0.150484 29 6 0 -1.598074 2.700071 0.848356 30 6 0 -1.350976 4.069787 0.789194 31 6 0 -0.641316 4.570436 -0.296019 32 6 0 -0.173036 3.746094 -1.312770 33 6 0 -0.413827 2.377366 -1.230126 34 1 0 -0.052290 1.728108 -2.019843 35 1 0 0.369892 4.177281 -2.146869 36 9 0 -0.402267 5.895636 -0.365978 37 1 0 -1.698753 4.746489 1.562714 38 1 0 -2.155295 2.289516 1.684468 39 6 0 0.927396 -0.435149 -0.534391 40 6 0 1.744696 0.332499 0.194961 41 6 0 3.211512 0.507740 -0.088746 42 6 0 4.057507 -0.019072 1.086692 43 6 0 5.577681 0.034047 0.896568 44 6 0 6.078212 -0.960494 -0.168586 45 6 0 7.579002 -0.903943 -0.345254 46 8 0 7.979915 -1.442161 -1.514470 47 1 0 8.955249 -1.389948 -1.525705 48 8 0 8.368054 -0.443208 0.460031 49 1 0 5.822558 -1.981018 0.148407 50 1 0 5.604957 -0.802961 -1.143812 51 8 0 6.152248 -0.251484 2.158933 52 1 0 7.117442 -0.201602 2.028588 53 1 0 5.873046 1.051252 0.577122 54 1 0 3.821769 0.572616 1.978782 55 1 0 3.770739 -1.055907 1.303589 56 8 0 3.410329 1.908931 -0.304383 57 1 0 4.363214 2.073026 -0.380186 58 1 0 3.459548 -0.053800 -1.005832 59 1 0 1.369382 0.887222 1.053392 60 1 0 1.351572 -0.969033 -1.385906 61 1 0 0.886090 -2.898533 -0.362819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687041 0.0545076 0.0438269 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5364192716 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000054 0.000041 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634552 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000116 0.000028851 0.000038233 2 6 -0.000008073 0.000006463 -0.000018209 3 1 0.000007156 -0.000000469 -0.000005910 4 1 0.000003166 0.000006730 0.000005456 5 1 0.000011144 0.000003249 0.000002320 6 6 -0.000018227 0.000015100 0.000002659 7 1 0.000010707 -0.000006169 -0.000000952 8 1 0.000004834 -0.000000795 -0.000005483 9 1 0.000001289 -0.000000456 -0.000005044 10 6 -0.000002839 -0.000092058 -0.000071189 11 6 -0.000010660 -0.000014801 0.000075489 12 6 0.000074590 0.000066191 -0.000014094 13 7 -0.000019484 -0.000042579 -0.000048251 14 6 -0.000052678 0.000003840 0.000061326 15 7 0.000040028 0.000055912 0.000017194 16 7 -0.000000553 -0.000011050 -0.000025923 17 6 0.000013799 -0.000005137 0.000024780 18 1 -0.000002141 -0.000001531 -0.000001871 19 1 -0.000011200 0.000000840 -0.000003887 20 1 0.000005903 0.000007348 -0.000007010 21 16 0.000001842 0.000046308 0.000001277 22 6 0.000003455 -0.000010437 0.000000086 23 1 0.000005224 -0.000000612 -0.000006842 24 1 0.000006254 0.000002407 -0.000003134 25 1 -0.000000258 0.000007412 0.000001183 26 8 0.000018984 -0.000019837 0.000013570 27 8 -0.000017547 -0.000016787 -0.000025632 28 6 -0.000030904 -0.000017672 0.000020678 29 6 -0.000001340 0.000005930 0.000011699 30 6 0.000008057 -0.000000023 -0.000008701 31 6 0.000026421 -0.000014648 -0.000009222 32 6 -0.000019974 -0.000010276 0.000029157 33 6 0.000000943 0.000011620 -0.000024610 34 1 0.000001778 -0.000001522 -0.000004273 35 1 0.000005469 -0.000002673 -0.000007965 36 9 -0.000004364 0.000002137 -0.000000047 37 1 -0.000000402 -0.000004186 -0.000003676 38 1 0.000003235 -0.000004666 -0.000001973 39 6 -0.000016554 0.000016941 -0.000005221 40 6 -0.000012655 -0.000037118 -0.000074797 41 6 -0.000050602 -0.000027174 0.000106328 42 6 -0.000005210 -0.000036468 -0.000018788 43 6 -0.000030111 0.000088269 0.000011275 44 6 0.000051397 -0.000035492 -0.000021197 45 6 0.000031711 -0.000005241 -0.000022688 46 8 -0.000014494 0.000000509 0.000018710 47 1 -0.000011578 0.000002580 -0.000005597 48 8 -0.000012038 0.000003983 0.000005376 49 1 0.000006166 0.000013732 0.000005006 50 1 -0.000023972 0.000010757 0.000013354 51 8 -0.000006508 -0.000053252 -0.000000652 52 1 -0.000007678 0.000009395 0.000013900 53 1 0.000010250 -0.000013368 0.000017385 54 1 0.000001925 0.000020637 0.000000825 55 1 0.000002768 -0.000010132 0.000002487 56 8 0.000032222 0.000006566 -0.000081245 57 1 -0.000015693 0.000007037 0.000003404 58 1 0.000027654 0.000021068 -0.000001733 59 1 0.000010874 0.000013981 0.000036973 60 1 -0.000008426 0.000006805 -0.000005695 61 1 -0.000012967 0.000004034 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106328 RMS 0.000025384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000080992 RMS 0.000014466 Search for a local minimum. Step number 35 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 DE= -4.46D-07 DEPred=-3.76D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.50D-02 DXMaxT set to 4.73D-01 ITU= 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 ITU= 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00148 0.00189 0.00229 0.00237 Eigenvalues --- 0.00243 0.00254 0.00277 0.00333 0.00464 Eigenvalues --- 0.00490 0.00499 0.00530 0.00675 0.00810 Eigenvalues --- 0.01242 0.01292 0.01350 0.01441 0.01556 Eigenvalues --- 0.01613 0.01708 0.01763 0.01764 0.01765 Eigenvalues --- 0.01765 0.01770 0.01779 0.01799 0.01892 Eigenvalues --- 0.01919 0.01934 0.02272 0.02330 0.03130 Eigenvalues --- 0.03233 0.03469 0.03644 0.03917 0.04192 Eigenvalues --- 0.04330 0.04688 0.04711 0.04828 0.04981 Eigenvalues --- 0.05059 0.05185 0.05215 0.05402 0.05450 Eigenvalues --- 0.05477 0.05548 0.05565 0.06110 0.06419 Eigenvalues --- 0.07040 0.07256 0.07455 0.07948 0.08805 Eigenvalues --- 0.08861 0.09327 0.09633 0.12518 0.12995 Eigenvalues --- 0.13904 0.14623 0.15566 0.15740 0.15847 Eigenvalues --- 0.15919 0.15926 0.15962 0.15977 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16019 0.16027 0.16038 0.16146 0.16210 Eigenvalues --- 0.16398 0.16507 0.16932 0.17360 0.17558 Eigenvalues --- 0.18171 0.19580 0.19710 0.19929 0.21612 Eigenvalues --- 0.21956 0.22008 0.22319 0.22802 0.23075 Eigenvalues --- 0.23914 0.24061 0.24266 0.24760 0.24800 Eigenvalues --- 0.24977 0.25079 0.25250 0.25295 0.25891 Eigenvalues --- 0.26168 0.26829 0.27464 0.27620 0.28203 Eigenvalues --- 0.28287 0.28346 0.28436 0.28577 0.28647 Eigenvalues --- 0.28684 0.29037 0.29605 0.30278 0.30716 Eigenvalues --- 0.32207 0.32594 0.32738 0.33055 0.33590 Eigenvalues --- 0.33975 0.34265 0.34485 0.34628 0.34656 Eigenvalues --- 0.34693 0.34764 0.34787 0.34795 0.34802 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34814 Eigenvalues --- 0.34815 0.34815 0.34816 0.34824 0.34829 Eigenvalues --- 0.34842 0.34887 0.34908 0.35053 0.35108 Eigenvalues --- 0.35478 0.36827 0.38333 0.38689 0.39807 Eigenvalues --- 0.39868 0.40335 0.40910 0.41068 0.41522 Eigenvalues --- 0.41665 0.41782 0.41850 0.41917 0.42662 Eigenvalues --- 0.44343 0.48618 0.49810 0.50396 0.56364 Eigenvalues --- 0.65149 0.75793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.27830460D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43748 -0.06133 -0.39176 -0.08389 0.09950 Iteration 1 RMS(Cart)= 0.00595158 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90713 -0.00001 0.00019 0.00005 0.00024 2.90737 R2 2.91427 0.00000 -0.00012 -0.00003 -0.00015 2.91412 R3 2.87699 -0.00001 -0.00002 -0.00004 -0.00006 2.87693 R4 2.06854 0.00000 -0.00006 -0.00001 -0.00007 2.06847 R5 2.07081 0.00001 0.00000 0.00001 0.00002 2.07083 R6 2.06645 0.00001 0.00004 0.00003 0.00008 2.06653 R7 2.07096 -0.00001 0.00001 -0.00001 -0.00001 2.07096 R8 2.07173 -0.00001 -0.00003 -0.00001 -0.00005 2.07169 R9 2.07111 0.00000 0.00001 0.00000 0.00000 2.07111 R10 2.06918 0.00000 -0.00005 -0.00003 -0.00009 2.06909 R11 2.66953 -0.00002 0.00001 -0.00011 -0.00010 2.66943 R12 2.53132 0.00005 0.00005 0.00010 0.00015 2.53148 R13 2.67905 0.00004 0.00002 0.00009 0.00011 2.67917 R14 2.80095 0.00003 -0.00002 0.00002 0.00000 2.80095 R15 2.53333 -0.00005 -0.00004 -0.00005 -0.00009 2.53324 R16 2.81852 -0.00002 0.00001 0.00000 0.00001 2.81853 R17 2.52470 0.00002 0.00000 0.00009 0.00010 2.52480 R18 2.52069 -0.00004 -0.00004 -0.00006 -0.00010 2.52059 R19 2.64956 0.00000 -0.00005 0.00006 0.00000 2.64956 R20 2.78149 0.00002 -0.00002 0.00005 0.00003 2.78152 R21 3.28572 0.00002 -0.00005 0.00003 -0.00002 3.28569 R22 2.06181 0.00000 0.00000 -0.00002 -0.00002 2.06179 R23 2.05627 -0.00001 0.00000 -0.00001 -0.00001 2.05626 R24 2.06885 0.00000 0.00000 -0.00001 0.00000 2.06884 R25 3.39897 0.00001 0.00000 -0.00001 0.00000 3.39897 R26 2.76227 -0.00003 -0.00003 0.00002 -0.00001 2.76226 R27 2.76880 -0.00003 0.00002 -0.00008 -0.00006 2.76874 R28 2.06512 0.00000 0.00000 0.00001 0.00000 2.06512 R29 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05697 0.00000 0.00001 -0.00001 0.00000 2.05697 R31 2.65170 0.00001 -0.00003 0.00000 -0.00003 2.65167 R32 2.65086 0.00001 0.00000 0.00002 0.00002 2.65087 R33 2.63254 0.00001 0.00000 0.00002 0.00002 2.63256 R34 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R35 2.62662 -0.00001 -0.00001 -0.00002 -0.00003 2.62659 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62706 0.00002 0.00000 0.00002 0.00002 2.62708 R38 2.54812 0.00000 0.00001 -0.00001 0.00000 2.54812 R39 2.63088 -0.00002 0.00000 -0.00003 -0.00002 2.63086 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04920 0.00000 0.00000 -0.00001 0.00000 2.04919 R42 2.52773 0.00003 -0.00003 0.00002 -0.00001 2.52771 R43 2.06148 0.00001 0.00003 0.00001 0.00005 2.06153 R44 2.84261 -0.00002 0.00006 -0.00005 0.00001 2.84262 R45 2.05753 0.00000 0.00001 0.00000 0.00002 2.05755 R46 2.91220 0.00001 -0.00001 0.00001 0.00001 2.91221 R47 2.70526 0.00008 -0.00008 0.00015 0.00007 2.70532 R48 2.08547 -0.00002 0.00003 -0.00004 -0.00001 2.08546 R49 2.89683 -0.00002 0.00004 -0.00006 -0.00002 2.89681 R50 2.07138 0.00000 0.00000 -0.00001 0.00000 2.07137 R51 2.07380 0.00000 0.00000 0.00000 0.00001 2.07381 R52 2.91177 -0.00004 0.00000 -0.00006 -0.00005 2.91172 R53 2.67596 0.00004 -0.00004 0.00010 0.00006 2.67602 R54 2.09068 -0.00002 0.00001 -0.00005 -0.00004 2.09064 R55 2.85766 0.00001 -0.00001 -0.00001 -0.00002 2.85764 R56 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R57 2.06997 0.00002 -0.00002 0.00003 0.00001 2.06998 R58 2.54761 0.00002 0.00001 0.00000 0.00001 2.54762 R59 2.30156 -0.00001 0.00000 -0.00001 -0.00001 2.30155 R60 1.84587 0.00001 0.00000 -0.00001 -0.00001 1.84586 R61 1.84292 -0.00001 0.00000 -0.00001 -0.00001 1.84292 R62 1.83280 0.00000 0.00001 -0.00001 0.00000 1.83280 A1 1.93888 0.00003 -0.00001 0.00010 0.00009 1.93897 A2 1.94447 -0.00004 -0.00061 -0.00036 -0.00097 1.94350 A3 1.88170 0.00001 -0.00014 -0.00006 -0.00020 1.88150 A4 1.91690 0.00001 0.00042 0.00023 0.00065 1.91755 A5 1.89182 -0.00002 0.00010 -0.00002 0.00008 1.89190 A6 1.88827 0.00001 0.00026 0.00011 0.00037 1.88864 A7 1.94302 -0.00001 0.00000 -0.00001 0.00000 1.94302 A8 1.93201 0.00000 -0.00014 -0.00008 -0.00022 1.93179 A9 1.92045 0.00001 0.00007 0.00008 0.00015 1.92060 A10 1.88625 0.00000 0.00010 0.00003 0.00012 1.88637 A11 1.88540 0.00000 0.00001 0.00000 0.00001 1.88541 A12 1.89528 0.00000 -0.00003 -0.00002 -0.00005 1.89523 A13 1.94944 -0.00001 -0.00008 -0.00011 -0.00019 1.94925 A14 1.92620 -0.00001 -0.00007 -0.00004 -0.00011 1.92609 A15 1.92484 0.00000 0.00004 0.00002 0.00006 1.92489 A16 1.88595 0.00001 -0.00002 0.00003 0.00002 1.88596 A17 1.88352 0.00001 0.00007 0.00004 0.00010 1.88363 A18 1.89223 0.00001 0.00007 0.00007 0.00013 1.89236 A19 2.14254 0.00005 0.00045 0.00019 0.00063 2.14317 A20 2.00944 -0.00004 -0.00039 -0.00017 -0.00056 2.00889 A21 2.13116 -0.00001 -0.00005 -0.00002 -0.00007 2.13109 A22 2.01894 0.00000 -0.00003 0.00002 -0.00001 2.01893 A23 2.09968 0.00005 0.00022 0.00013 0.00036 2.10004 A24 2.16437 -0.00005 -0.00019 -0.00016 -0.00035 2.16403 A25 2.11940 0.00000 0.00008 -0.00002 0.00005 2.11945 A26 2.16711 -0.00001 -0.00006 -0.00004 -0.00010 2.16701 A27 1.99667 0.00001 -0.00002 0.00006 0.00004 1.99671 A28 2.05142 0.00001 -0.00006 0.00004 -0.00002 2.05140 A29 2.19933 0.00000 0.00001 -0.00006 -0.00005 2.19928 A30 2.04488 -0.00002 -0.00002 -0.00006 -0.00008 2.04480 A31 2.03862 0.00002 0.00001 0.00012 0.00013 2.03875 A32 2.04410 0.00000 0.00005 0.00004 0.00009 2.04419 A33 2.06396 0.00000 -0.00002 0.00006 0.00004 2.06400 A34 2.07652 0.00001 -0.00003 0.00004 0.00001 2.07653 A35 2.03024 -0.00001 0.00004 -0.00010 -0.00006 2.03018 A36 1.88668 0.00000 0.00000 -0.00005 -0.00006 1.88662 A37 1.88987 0.00000 0.00000 0.00002 0.00002 1.88989 A38 1.95431 -0.00001 0.00004 0.00000 0.00004 1.95435 A39 1.92169 0.00000 -0.00002 0.00003 0.00001 1.92170 A40 1.89590 0.00000 -0.00002 0.00001 -0.00001 1.89589 A41 1.91525 0.00000 0.00001 -0.00001 0.00000 1.91525 A42 1.80398 0.00002 -0.00001 0.00005 0.00004 1.80402 A43 1.91920 -0.00001 -0.00001 0.00003 0.00001 1.91922 A44 1.82793 -0.00002 0.00001 0.00004 0.00005 1.82798 A45 1.90511 0.00000 -0.00001 -0.00007 -0.00008 1.90504 A46 1.88239 0.00000 0.00003 -0.00007 -0.00004 1.88236 A47 2.10162 0.00000 -0.00001 0.00003 0.00002 2.10164 A48 1.84995 0.00001 0.00002 -0.00002 0.00000 1.84995 A49 1.89060 0.00001 -0.00001 0.00002 0.00001 1.89060 A50 1.88619 -0.00001 0.00001 -0.00002 -0.00001 1.88618 A51 1.93035 -0.00001 0.00001 0.00000 0.00001 1.93036 A52 1.94767 0.00000 0.00001 0.00000 0.00000 1.94767 A53 1.95459 0.00000 -0.00002 0.00002 0.00000 1.95459 A54 2.08300 -0.00003 0.00006 -0.00006 0.00000 2.08300 A55 2.12727 0.00003 -0.00010 0.00008 -0.00002 2.12726 A56 2.07151 0.00000 0.00003 -0.00001 0.00002 2.07153 A57 2.11353 0.00001 -0.00003 0.00002 -0.00001 2.11353 A58 2.08019 0.00000 0.00002 0.00000 0.00002 2.08021 A59 2.08941 -0.00001 0.00001 -0.00002 -0.00001 2.08939 A60 2.06902 -0.00001 0.00001 -0.00002 -0.00001 2.06902 A61 2.12480 0.00001 0.00000 0.00002 0.00002 2.12483 A62 2.08935 0.00000 -0.00001 0.00000 -0.00001 2.08934 A63 2.12872 0.00000 0.00001 0.00001 0.00002 2.12874 A64 2.07718 0.00001 -0.00003 0.00002 0.00000 2.07717 A65 2.07728 -0.00001 0.00001 -0.00003 -0.00002 2.07726 A66 2.07293 0.00001 -0.00002 0.00001 -0.00001 2.07292 A67 2.08901 -0.00001 0.00001 -0.00005 -0.00003 2.08897 A68 2.12124 0.00000 0.00001 0.00003 0.00004 2.12129 A69 2.11046 0.00000 0.00000 -0.00001 -0.00001 2.11045 A70 2.09237 0.00000 -0.00002 0.00000 -0.00002 2.09235 A71 2.08030 0.00000 0.00003 0.00000 0.00003 2.08032 A72 2.19970 -0.00001 0.00007 -0.00003 0.00003 2.19973 A73 2.02441 0.00001 0.00004 0.00004 0.00008 2.02449 A74 2.05884 0.00000 -0.00010 0.00000 -0.00010 2.05874 A75 2.16497 -0.00002 -0.00001 -0.00010 -0.00011 2.16486 A76 2.10792 -0.00003 0.00011 -0.00012 -0.00001 2.10791 A77 2.01028 0.00005 -0.00010 0.00022 0.00012 2.01040 A78 1.93010 0.00002 -0.00002 0.00007 0.00005 1.93015 A79 1.85236 0.00001 0.00005 -0.00004 0.00000 1.85237 A80 1.89296 -0.00003 0.00002 -0.00011 -0.00009 1.89287 A81 1.95330 -0.00003 0.00003 -0.00012 -0.00009 1.95321 A82 1.91401 0.00002 -0.00008 0.00021 0.00013 1.91415 A83 1.91947 0.00000 0.00001 -0.00002 -0.00001 1.91946 A84 2.02411 -0.00003 0.00004 -0.00007 -0.00003 2.02409 A85 1.89460 -0.00001 0.00004 -0.00014 -0.00009 1.89450 A86 1.90739 0.00002 -0.00002 0.00008 0.00006 1.90746 A87 1.87078 0.00002 -0.00009 0.00007 -0.00002 1.87076 A88 1.89272 0.00000 0.00003 0.00002 0.00005 1.89277 A89 1.86811 0.00000 -0.00001 0.00004 0.00003 1.86814 A90 1.96656 0.00001 0.00003 0.00000 0.00003 1.96659 A91 1.85962 0.00002 0.00001 0.00005 0.00006 1.85967 A92 1.90967 -0.00001 0.00000 -0.00005 -0.00005 1.90962 A93 1.93296 -0.00003 -0.00001 -0.00010 -0.00011 1.93285 A94 1.88297 0.00001 -0.00006 0.00015 0.00009 1.88306 A95 1.91184 0.00000 0.00003 -0.00006 -0.00002 1.91182 A96 1.95953 -0.00001 -0.00006 0.00005 -0.00001 1.95951 A97 1.90125 -0.00001 -0.00004 -0.00004 -0.00008 1.90117 A98 1.96306 0.00002 -0.00002 0.00011 0.00009 1.96315 A99 1.87481 0.00002 -0.00001 0.00005 0.00003 1.87484 A100 1.89589 -0.00001 0.00009 -0.00010 -0.00001 1.89587 A101 1.86492 -0.00001 0.00005 -0.00007 -0.00002 1.86490 A102 1.96225 -0.00001 0.00004 -0.00006 -0.00002 1.96223 A103 2.18937 0.00002 -0.00004 0.00004 0.00000 2.18937 A104 2.13152 -0.00001 -0.00001 0.00002 0.00001 2.13153 A105 1.86040 0.00001 0.00001 -0.00003 -0.00001 1.86039 A106 1.84638 -0.00002 0.00001 -0.00002 -0.00001 1.84637 A107 1.89001 -0.00001 0.00001 -0.00007 -0.00006 1.88996 D1 3.10796 0.00000 -0.00057 -0.00042 -0.00098 3.10697 D2 -1.07676 -0.00001 -0.00054 -0.00044 -0.00098 -1.07774 D3 1.01824 0.00000 -0.00062 -0.00047 -0.00109 1.01715 D4 -1.03190 0.00001 -0.00047 -0.00031 -0.00078 -1.03268 D5 1.06657 0.00000 -0.00044 -0.00033 -0.00077 1.06580 D6 -3.12162 0.00001 -0.00052 -0.00036 -0.00088 -3.12250 D7 1.03748 0.00000 -0.00059 -0.00042 -0.00101 1.03647 D8 3.13595 0.00000 -0.00056 -0.00044 -0.00100 3.13495 D9 -1.05224 0.00000 -0.00064 -0.00047 -0.00111 -1.05336 D10 -3.08750 -0.00001 0.00032 -0.00002 0.00030 -3.08721 D11 -0.98907 -0.00001 0.00020 -0.00008 0.00012 -0.98896 D12 1.10123 -0.00001 0.00026 -0.00001 0.00025 1.10148 D13 1.03654 0.00001 0.00081 0.00021 0.00102 1.03755 D14 3.13497 0.00001 0.00069 0.00015 0.00084 3.13580 D15 -1.05791 0.00001 0.00075 0.00022 0.00097 -1.05694 D16 -1.02313 0.00000 0.00020 -0.00005 0.00016 -1.02298 D17 1.07529 0.00000 0.00008 -0.00010 -0.00002 1.07527 D18 -3.11758 0.00000 0.00014 -0.00003 0.00011 -3.11747 D19 2.27737 -0.00001 -0.00775 -0.00348 -0.01123 2.26614 D20 -0.87405 -0.00002 -0.00718 -0.00359 -0.01077 -0.88482 D21 -1.84994 0.00001 -0.00789 -0.00344 -0.01133 -1.86127 D22 1.28183 0.00000 -0.00732 -0.00355 -0.01087 1.27096 D23 0.21194 0.00000 -0.00739 -0.00326 -0.01065 0.20128 D24 -2.93948 -0.00001 -0.00682 -0.00338 -0.01019 -2.94968 D25 -3.13392 0.00000 0.00044 0.00011 0.00056 -3.13337 D26 -0.01252 0.00000 0.00033 0.00011 0.00044 -0.01208 D27 0.01817 0.00001 -0.00017 0.00024 0.00007 0.01824 D28 3.13957 0.00001 -0.00028 0.00023 -0.00005 3.13952 D29 3.10989 0.00000 -0.00058 -0.00010 -0.00067 3.10922 D30 -0.04145 -0.00001 0.00000 -0.00021 -0.00021 -0.04167 D31 0.03717 0.00000 0.00020 -0.00009 0.00011 0.03728 D32 -3.10924 -0.00001 0.00015 -0.00053 -0.00037 -3.10962 D33 -3.08339 -0.00001 0.00031 -0.00009 0.00022 -3.08317 D34 0.05338 -0.00001 0.00027 -0.00053 -0.00026 0.05312 D35 -2.23524 0.00000 0.00048 0.00109 0.00158 -2.23366 D36 0.88270 0.00001 0.00062 0.00139 0.00201 0.88471 D37 0.88440 0.00000 0.00036 0.00109 0.00145 0.88585 D38 -2.28085 0.00001 0.00050 0.00139 0.00188 -2.27896 D39 -0.06529 -0.00001 -0.00006 -0.00008 -0.00013 -0.06542 D40 3.08068 0.00000 -0.00001 0.00032 0.00031 3.08099 D41 -2.34481 0.00000 0.00008 -0.00005 0.00003 -2.34478 D42 0.85448 0.00000 0.00011 -0.00013 -0.00002 0.85445 D43 0.79227 -0.00001 0.00003 -0.00046 -0.00043 0.79184 D44 -2.29163 -0.00001 0.00006 -0.00054 -0.00048 -2.29211 D45 0.04195 0.00001 -0.00015 0.00012 -0.00003 0.04193 D46 -3.12929 -0.00001 -0.00015 0.00018 0.00002 -3.12926 D47 0.01151 0.00000 0.00017 0.00002 0.00020 0.01171 D48 -3.10053 0.00002 0.00018 -0.00003 0.00015 -3.10038 D49 -3.03584 0.00001 -0.00017 0.00050 0.00033 -3.03551 D50 0.61503 0.00002 -0.00015 0.00053 0.00038 0.61541 D51 0.07888 -0.00001 -0.00018 0.00056 0.00038 0.07925 D52 -2.55344 0.00000 -0.00016 0.00059 0.00042 -2.55301 D53 0.92850 0.00000 0.00030 -0.00035 -0.00005 0.92845 D54 3.01004 0.00000 0.00027 -0.00034 -0.00007 3.00997 D55 -1.15924 0.00000 0.00030 -0.00034 -0.00003 -1.15928 D56 -2.70904 0.00000 0.00026 -0.00034 -0.00008 -2.70912 D57 -0.62750 0.00000 0.00023 -0.00033 -0.00010 -0.62760 D58 1.48640 0.00000 0.00026 -0.00033 -0.00006 1.48634 D59 -1.36068 0.00000 0.00018 -0.00027 -0.00009 -1.36078 D60 0.67137 0.00001 0.00016 -0.00031 -0.00015 0.67122 D61 2.95295 0.00000 0.00014 -0.00023 -0.00008 2.95286 D62 2.28058 0.00000 0.00021 -0.00028 -0.00007 2.28051 D63 -1.97055 0.00001 0.00019 -0.00033 -0.00013 -1.97068 D64 0.31102 0.00000 0.00018 -0.00024 -0.00007 0.31096 D65 -3.09970 0.00000 0.00002 0.00003 0.00005 -3.09965 D66 -1.02768 0.00000 0.00003 0.00003 0.00006 -1.02761 D67 1.09344 0.00001 0.00000 0.00006 0.00006 1.09350 D68 1.14148 0.00000 0.00004 0.00001 0.00005 1.14153 D69 -3.06968 0.00000 0.00005 0.00001 0.00006 -3.06962 D70 -0.94856 0.00000 0.00002 0.00004 0.00005 -0.94851 D71 -1.17015 0.00000 0.00004 0.00007 0.00011 -1.17004 D72 0.90187 0.00000 0.00005 0.00007 0.00012 0.90199 D73 3.02299 0.00000 0.00002 0.00010 0.00012 3.02311 D74 -3.10320 0.00000 -0.00001 0.00001 0.00000 -3.10319 D75 0.04975 0.00000 -0.00002 -0.00001 -0.00003 0.04973 D76 -0.01744 0.00000 -0.00004 0.00009 0.00005 -0.01739 D77 3.13550 0.00000 -0.00005 0.00007 0.00002 3.13553 D78 3.08734 0.00000 0.00001 -0.00002 -0.00001 3.08733 D79 -0.04258 0.00000 0.00004 0.00007 0.00010 -0.04248 D80 0.00307 0.00000 0.00004 -0.00010 -0.00006 0.00301 D81 -3.12685 0.00000 0.00006 -0.00001 0.00005 -3.12680 D82 0.01741 0.00000 0.00002 -0.00006 -0.00004 0.01737 D83 -3.12641 0.00000 0.00002 -0.00007 -0.00004 -3.12645 D84 -3.13559 0.00000 0.00003 -0.00004 -0.00001 -3.13561 D85 0.00377 0.00000 0.00003 -0.00004 -0.00002 0.00375 D86 -0.00304 0.00000 0.00001 0.00003 0.00004 -0.00300 D87 3.13620 0.00000 0.00006 -0.00013 -0.00006 3.13613 D88 3.14073 0.00000 0.00000 0.00004 0.00004 3.14078 D89 -0.00321 0.00000 0.00006 -0.00012 -0.00006 -0.00327 D90 -0.01089 0.00000 -0.00001 -0.00004 -0.00005 -0.01094 D91 3.13289 0.00000 -0.00001 -0.00004 -0.00006 3.13284 D92 3.13306 0.00000 -0.00007 0.00012 0.00005 3.13311 D93 -0.00635 0.00000 -0.00007 0.00012 0.00005 -0.00630 D94 0.01077 0.00000 -0.00001 0.00007 0.00006 0.01083 D95 3.14077 0.00000 -0.00004 -0.00001 -0.00005 3.14071 D96 -3.13306 0.00000 -0.00001 0.00008 0.00007 -3.13299 D97 -0.00306 0.00000 -0.00004 -0.00001 -0.00005 -0.00311 D98 3.12045 0.00001 0.00013 0.00033 0.00046 3.12090 D99 -0.02637 0.00001 0.00005 0.00024 0.00029 -0.02608 D100 0.00293 0.00000 -0.00001 0.00003 0.00002 0.00294 D101 3.13930 0.00000 -0.00009 -0.00007 -0.00015 3.13914 D102 -2.05092 -0.00002 0.00017 -0.00124 -0.00107 -2.05199 D103 2.11028 0.00000 0.00011 -0.00111 -0.00099 2.10929 D104 0.04850 0.00001 0.00007 -0.00101 -0.00094 0.04756 D105 1.09563 -0.00002 0.00024 -0.00115 -0.00091 1.09472 D106 -1.02635 0.00000 0.00018 -0.00101 -0.00083 -1.02719 D107 -3.08814 0.00001 0.00014 -0.00092 -0.00078 -3.08891 D108 3.08917 -0.00001 0.00003 -0.00049 -0.00046 3.08872 D109 -1.08777 0.00000 -0.00002 -0.00055 -0.00058 -1.08835 D110 0.94399 0.00000 -0.00002 -0.00054 -0.00056 0.94343 D111 -1.13273 0.00000 0.00010 -0.00058 -0.00048 -1.13321 D112 0.97351 0.00000 0.00004 -0.00064 -0.00060 0.97291 D113 3.00527 0.00000 0.00004 -0.00062 -0.00058 3.00469 D114 1.00239 0.00000 0.00008 -0.00053 -0.00046 1.00194 D115 3.10863 0.00000 0.00002 -0.00060 -0.00058 3.10805 D116 -1.14279 0.00000 0.00002 -0.00058 -0.00056 -1.14335 D117 3.01935 0.00002 -0.00056 0.00226 0.00170 3.02105 D118 0.91229 0.00001 -0.00058 0.00227 0.00169 0.91398 D119 -1.21971 0.00000 -0.00051 0.00210 0.00159 -1.21812 D120 -1.20446 -0.00002 -0.00027 -0.00004 -0.00031 -1.20477 D121 2.95555 0.00000 -0.00028 0.00006 -0.00023 2.95533 D122 0.89015 -0.00001 -0.00033 0.00012 -0.00020 0.88994 D123 2.95973 0.00000 -0.00029 0.00013 -0.00015 2.95958 D124 0.83656 0.00002 -0.00030 0.00023 -0.00007 0.83649 D125 -1.22885 0.00001 -0.00034 0.00029 -0.00005 -1.22889 D126 0.94841 -0.00001 -0.00025 0.00005 -0.00020 0.94821 D127 -1.17476 0.00001 -0.00026 0.00014 -0.00012 -1.17488 D128 3.04302 0.00000 -0.00030 0.00020 -0.00010 3.04292 D129 -3.13808 -0.00001 0.00014 -0.00018 -0.00004 -3.13813 D130 -1.06380 0.00000 0.00006 -0.00012 -0.00007 -1.06386 D131 1.00036 0.00000 0.00008 -0.00017 -0.00009 1.00027 D132 -1.05704 0.00000 0.00016 -0.00019 -0.00003 -1.05707 D133 1.01724 0.00001 0.00008 -0.00013 -0.00005 1.01719 D134 3.08140 0.00001 0.00011 -0.00018 -0.00007 3.08132 D135 1.03516 -0.00001 0.00016 -0.00023 -0.00006 1.03510 D136 3.10945 0.00000 0.00008 -0.00017 -0.00009 3.10936 D137 -1.10958 0.00000 0.00011 -0.00022 -0.00011 -1.10969 D138 -3.12710 -0.00001 -0.00045 0.00038 -0.00008 -3.12718 D139 1.01171 -0.00001 -0.00049 0.00040 -0.00008 1.01163 D140 -1.06312 0.00000 -0.00043 0.00032 -0.00011 -1.06324 D141 -2.81152 -0.00001 0.00010 -0.00029 -0.00018 -2.81171 D142 0.34081 -0.00001 0.00021 -0.00042 -0.00022 0.34060 D143 1.38190 0.00000 0.00020 -0.00029 -0.00009 1.38181 D144 -1.74895 0.00000 0.00030 -0.00043 -0.00013 -1.74908 D145 -0.62937 0.00000 0.00010 -0.00018 -0.00008 -0.62945 D146 2.52296 0.00001 0.00020 -0.00032 -0.00011 2.52285 D147 -3.10759 -0.00001 0.00002 -0.00023 -0.00022 -3.10780 D148 0.02367 -0.00001 -0.00008 -0.00010 -0.00018 0.02349 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.039166 0.001800 NO RMS Displacement 0.005952 0.001200 NO Predicted change in Energy=-3.361544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.164001 -3.209965 -0.392114 2 6 0 -0.375564 -4.218421 0.750377 3 1 0 -0.135046 -3.774851 1.723132 4 1 0 -1.415052 -4.556791 0.779348 5 1 0 0.271886 -5.090762 0.606039 6 6 0 -0.456494 -3.854182 -1.762317 7 1 0 -0.255990 -3.160440 -2.587163 8 1 0 0.167978 -4.743209 -1.906714 9 1 0 -1.507286 -4.155731 -1.823512 10 6 0 -1.030881 -1.972285 -0.206682 11 6 0 -0.515680 -0.659113 -0.281453 12 6 0 -1.455443 0.382147 -0.074929 13 7 0 -2.737395 0.119399 0.215904 14 6 0 -3.117774 -1.161305 0.229304 15 7 0 -2.327925 -2.216147 0.022953 16 7 0 -4.463693 -1.426173 0.519475 17 6 0 -4.879978 -2.829404 0.675026 18 1 0 -4.225980 -3.297133 1.412528 19 1 0 -5.909776 -2.843032 1.026235 20 1 0 -4.802340 -3.386312 -0.264324 21 16 0 -5.680399 -0.318944 -0.043372 22 6 0 -5.574147 1.044493 1.124922 23 1 0 -6.355839 1.751023 0.835059 24 1 0 -5.761915 0.653714 2.126125 25 1 0 -4.583019 1.486231 1.039063 26 8 0 -5.335001 0.165590 -1.378501 27 8 0 -6.950533 -1.011419 0.188816 28 6 0 -1.125944 1.834837 -0.150465 29 6 0 -1.597768 2.699882 0.848566 30 6 0 -1.350298 4.069568 0.790033 31 6 0 -0.640126 4.570447 -0.294720 32 6 0 -0.171721 3.746398 -1.311665 33 6 0 -0.412878 2.377710 -1.229642 34 1 0 -0.051307 1.728660 -2.019513 35 1 0 0.371568 4.177826 -2.145404 36 9 0 -0.400775 5.895625 -0.364115 37 1 0 -1.698176 4.746071 1.563681 38 1 0 -2.155386 2.289151 1.684326 39 6 0 0.927349 -0.434697 -0.534877 40 6 0 1.744734 0.331657 0.195727 41 6 0 3.211409 0.507667 -0.088256 42 6 0 4.057998 -0.019932 1.086408 43 6 0 5.578059 0.033356 0.895527 44 6 0 6.078149 -0.960720 -0.170228 45 6 0 7.578830 -0.903913 -0.347637 46 8 0 7.979216 -1.441863 -1.517162 47 1 0 8.954520 -1.389323 -1.528969 48 8 0 8.368214 -0.443182 0.457315 49 1 0 5.822760 -1.981358 0.146612 50 1 0 5.604389 -0.802993 -1.145185 51 8 0 6.153379 -0.252718 2.157462 52 1 0 7.118491 -0.202777 2.026560 53 1 0 5.873147 1.050724 0.576423 54 1 0 3.822721 0.571280 1.978932 55 1 0 3.771326 -1.056890 1.302863 56 8 0 3.409710 1.909173 -0.302547 57 1 0 4.362442 2.073377 -0.380016 58 1 0 3.459238 -0.052847 -1.006019 59 1 0 1.369552 0.884710 1.055305 60 1 0 1.351460 -0.966772 -1.387589 61 1 0 0.885215 -2.898629 -0.373659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687100 0.0545079 0.0438255 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5298549094 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000063 0.000053 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634580 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001622 0.000003346 0.000035360 2 6 -0.000004221 0.000009188 -0.000017359 3 1 0.000006067 -0.000001832 -0.000002914 4 1 0.000003447 0.000005230 0.000005290 5 1 0.000010319 0.000002328 0.000001428 6 6 -0.000007820 0.000004188 -0.000004613 7 1 0.000009447 0.000003193 -0.000003407 8 1 0.000008476 -0.000001406 -0.000007251 9 1 -0.000000772 0.000004501 -0.000002449 10 6 -0.000023545 -0.000011076 -0.000062258 11 6 0.000008120 -0.000022271 0.000081166 12 6 0.000099146 0.000023924 -0.000031630 13 7 -0.000024238 -0.000027234 -0.000027815 14 6 -0.000061006 0.000006231 0.000039075 15 7 0.000059036 0.000030564 0.000019274 16 7 0.000001914 -0.000010725 -0.000003530 17 6 0.000003621 -0.000005809 0.000011066 18 1 -0.000002189 -0.000010069 0.000003527 19 1 -0.000008602 0.000000500 -0.000004378 20 1 0.000004590 0.000009216 -0.000009944 21 16 0.000005959 0.000046656 -0.000047124 22 6 0.000001423 -0.000014492 0.000000662 23 1 0.000004121 -0.000002146 -0.000005444 24 1 0.000008024 0.000001852 -0.000004293 25 1 0.000001790 0.000005766 -0.000000259 26 8 0.000005028 -0.000016223 0.000016874 27 8 -0.000007831 -0.000012840 0.000009551 28 6 -0.000053027 -0.000005416 0.000033587 29 6 0.000010960 0.000009382 0.000001833 30 6 0.000009107 -0.000006307 -0.000000461 31 6 0.000019181 -0.000001497 -0.000013111 32 6 -0.000013442 -0.000012000 0.000020670 33 6 0.000009993 0.000015616 -0.000019016 34 1 0.000000010 -0.000001357 -0.000007422 35 1 0.000002637 -0.000003836 -0.000006044 36 9 -0.000005799 -0.000000975 -0.000000236 37 1 -0.000000072 -0.000006034 -0.000001845 38 1 0.000001134 -0.000004085 -0.000000579 39 6 -0.000063514 0.000010020 -0.000004990 40 6 -0.000005559 -0.000031980 -0.000064462 41 6 -0.000036473 -0.000027278 0.000095565 42 6 -0.000008583 -0.000033914 -0.000015726 43 6 -0.000022373 0.000069276 0.000008418 44 6 0.000050245 -0.000028601 -0.000008411 45 6 0.000024733 0.000005342 -0.000014068 46 8 -0.000010391 0.000002687 0.000011724 47 1 -0.000016335 -0.000003052 -0.000003611 48 8 -0.000017214 -0.000004060 -0.000000557 49 1 0.000000517 0.000013515 0.000005153 50 1 -0.000019882 0.000008464 0.000010484 51 8 0.000003248 -0.000039717 0.000007433 52 1 -0.000004707 0.000010879 0.000007055 53 1 0.000005571 -0.000006714 0.000009470 54 1 0.000003878 0.000020029 0.000004757 55 1 0.000000450 -0.000010098 0.000001557 56 8 0.000025584 0.000008180 -0.000067508 57 1 -0.000013573 0.000001676 -0.000000396 58 1 0.000023669 0.000014223 -0.000004125 59 1 0.000007219 0.000013249 0.000035075 60 1 0.000003901 0.000002937 -0.000001314 61 1 -0.000009774 0.000000885 -0.000007502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099146 RMS 0.000022691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000069909 RMS 0.000012633 Search for a local minimum. Step number 36 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -2.88D-07 DEPred=-3.36D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 2.74D-02 DXMaxT set to 4.73D-01 ITU= 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 ITU= 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00145 0.00187 0.00229 0.00238 Eigenvalues --- 0.00243 0.00252 0.00271 0.00306 0.00465 Eigenvalues --- 0.00491 0.00498 0.00547 0.00677 0.00808 Eigenvalues --- 0.01243 0.01319 0.01354 0.01473 0.01556 Eigenvalues --- 0.01632 0.01753 0.01764 0.01765 0.01765 Eigenvalues --- 0.01767 0.01774 0.01781 0.01845 0.01885 Eigenvalues --- 0.01926 0.02079 0.02236 0.02357 0.03137 Eigenvalues --- 0.03228 0.03443 0.03648 0.03917 0.04202 Eigenvalues --- 0.04319 0.04689 0.04719 0.04831 0.04982 Eigenvalues --- 0.05068 0.05164 0.05218 0.05404 0.05452 Eigenvalues --- 0.05479 0.05547 0.05565 0.06110 0.06417 Eigenvalues --- 0.07041 0.07261 0.07457 0.07874 0.08796 Eigenvalues --- 0.08880 0.09320 0.09643 0.12508 0.12916 Eigenvalues --- 0.13989 0.14564 0.15518 0.15687 0.15767 Eigenvalues --- 0.15860 0.15925 0.15949 0.15975 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16015 Eigenvalues --- 0.16018 0.16029 0.16059 0.16124 0.16184 Eigenvalues --- 0.16402 0.16518 0.17034 0.17199 0.17479 Eigenvalues --- 0.18170 0.19378 0.19637 0.19937 0.21639 Eigenvalues --- 0.21927 0.22073 0.22421 0.22894 0.23096 Eigenvalues --- 0.23826 0.24115 0.24262 0.24649 0.24855 Eigenvalues --- 0.24983 0.25055 0.25224 0.25492 0.25860 Eigenvalues --- 0.26286 0.26826 0.27548 0.27595 0.28201 Eigenvalues --- 0.28273 0.28306 0.28436 0.28556 0.28662 Eigenvalues --- 0.28738 0.29059 0.29546 0.30367 0.30651 Eigenvalues --- 0.32145 0.32221 0.32670 0.33124 0.33331 Eigenvalues --- 0.33847 0.34118 0.34509 0.34625 0.34668 Eigenvalues --- 0.34700 0.34775 0.34785 0.34798 0.34802 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34814 Eigenvalues --- 0.34815 0.34817 0.34818 0.34826 0.34826 Eigenvalues --- 0.34841 0.34891 0.34911 0.35042 0.35173 Eigenvalues --- 0.35420 0.36045 0.38317 0.38685 0.39826 Eigenvalues --- 0.39860 0.40285 0.40887 0.41080 0.41620 Eigenvalues --- 0.41726 0.41778 0.41853 0.41931 0.42676 Eigenvalues --- 0.44031 0.48538 0.50139 0.51811 0.56198 Eigenvalues --- 0.64939 0.75827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.00888857D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53515 0.05206 -0.85251 0.08478 0.18052 Iteration 1 RMS(Cart)= 0.00674040 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90737 -0.00001 0.00020 0.00004 0.00023 2.90760 R2 2.91412 -0.00001 -0.00012 -0.00007 -0.00019 2.91393 R3 2.87693 -0.00002 -0.00005 -0.00005 -0.00010 2.87683 R4 2.06847 0.00001 -0.00005 0.00002 -0.00004 2.06843 R5 2.07083 0.00001 0.00001 0.00001 0.00003 2.07086 R6 2.06653 0.00001 0.00007 0.00002 0.00009 2.06662 R7 2.07096 -0.00001 -0.00001 -0.00001 -0.00001 2.07094 R8 2.07169 0.00000 -0.00005 -0.00001 -0.00005 2.07163 R9 2.07111 -0.00001 0.00000 -0.00001 -0.00001 2.07110 R10 2.06909 0.00000 -0.00007 -0.00002 -0.00009 2.06900 R11 2.66943 -0.00004 -0.00007 -0.00014 -0.00021 2.66922 R12 2.53148 0.00003 0.00013 0.00008 0.00020 2.53168 R13 2.67917 0.00004 0.00011 0.00008 0.00019 2.67936 R14 2.80095 0.00005 0.00004 0.00009 0.00014 2.80109 R15 2.53324 -0.00004 -0.00010 -0.00004 -0.00014 2.53310 R16 2.81853 -0.00002 0.00001 -0.00006 -0.00005 2.81849 R17 2.52480 0.00001 0.00005 0.00007 0.00012 2.52492 R18 2.52059 -0.00005 -0.00013 -0.00006 -0.00018 2.52041 R19 2.64956 -0.00001 -0.00005 0.00001 -0.00004 2.64953 R20 2.78152 0.00001 0.00002 0.00003 0.00005 2.78157 R21 3.28569 0.00002 -0.00001 0.00005 0.00003 3.28573 R22 2.06179 0.00001 0.00000 0.00001 0.00000 2.06179 R23 2.05626 -0.00001 -0.00002 0.00000 -0.00002 2.05624 R24 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R25 3.39897 0.00001 0.00000 0.00002 0.00001 3.39898 R26 2.76226 -0.00002 0.00000 -0.00002 -0.00002 2.76224 R27 2.76874 0.00000 0.00004 -0.00006 -0.00002 2.76872 R28 2.06512 0.00000 0.00000 0.00000 0.00001 2.06513 R29 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R31 2.65167 0.00002 -0.00002 0.00002 0.00000 2.65168 R32 2.65087 0.00001 0.00002 0.00000 0.00002 2.65090 R33 2.63256 0.00000 0.00002 -0.00001 0.00001 2.63257 R34 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R35 2.62659 0.00000 -0.00003 0.00001 -0.00002 2.62657 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62708 0.00001 0.00002 0.00001 0.00003 2.62711 R38 2.54812 0.00000 0.00001 0.00000 0.00001 2.54813 R39 2.63086 -0.00001 -0.00003 -0.00001 -0.00003 2.63082 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04919 0.00000 -0.00001 0.00000 -0.00001 2.04919 R42 2.52771 0.00002 -0.00001 -0.00001 -0.00001 2.52770 R43 2.06153 0.00000 0.00006 0.00000 0.00005 2.06158 R44 2.84262 -0.00002 0.00003 -0.00003 0.00000 2.84261 R45 2.05755 -0.00001 0.00001 0.00000 0.00001 2.05756 R46 2.91221 0.00000 0.00000 -0.00001 -0.00001 2.91220 R47 2.70532 0.00007 0.00005 0.00014 0.00019 2.70552 R48 2.08546 -0.00002 -0.00002 -0.00003 -0.00005 2.08541 R49 2.89681 -0.00003 -0.00003 -0.00005 -0.00008 2.89673 R50 2.07137 0.00000 0.00000 -0.00001 -0.00002 2.07136 R51 2.07381 0.00000 0.00001 0.00001 0.00001 2.07382 R52 2.91172 -0.00003 -0.00006 -0.00003 -0.00009 2.91163 R53 2.67602 0.00003 0.00009 0.00000 0.00009 2.67612 R54 2.09064 -0.00001 -0.00004 -0.00004 -0.00007 2.09057 R55 2.85764 0.00002 -0.00002 0.00004 0.00002 2.85766 R56 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R57 2.06998 0.00001 0.00001 0.00002 0.00003 2.07000 R58 2.54762 0.00002 0.00001 0.00004 0.00005 2.54767 R59 2.30155 0.00000 -0.00002 0.00000 -0.00001 2.30154 R60 1.84586 0.00001 0.00000 0.00001 0.00001 1.84587 R61 1.84292 -0.00001 0.00000 -0.00001 -0.00002 1.84290 R62 1.83280 0.00001 0.00000 0.00001 0.00001 1.83282 A1 1.93897 0.00003 0.00007 0.00011 0.00018 1.93915 A2 1.94350 -0.00003 -0.00079 -0.00031 -0.00110 1.94240 A3 1.88150 0.00000 -0.00013 -0.00001 -0.00014 1.88136 A4 1.91755 0.00001 0.00052 0.00017 0.00069 1.91824 A5 1.89190 -0.00001 0.00007 0.00002 0.00008 1.89199 A6 1.88864 0.00001 0.00028 0.00002 0.00030 1.88895 A7 1.94302 0.00000 -0.00001 -0.00001 -0.00002 1.94299 A8 1.93179 0.00000 -0.00019 -0.00005 -0.00023 1.93156 A9 1.92060 0.00001 0.00014 0.00007 0.00021 1.92081 A10 1.88637 0.00000 0.00010 0.00001 0.00011 1.88648 A11 1.88541 0.00000 0.00000 -0.00001 0.00000 1.88541 A12 1.89523 0.00000 -0.00004 -0.00002 -0.00006 1.89517 A13 1.94925 -0.00001 -0.00016 -0.00008 -0.00024 1.94901 A14 1.92609 -0.00001 -0.00010 -0.00005 -0.00015 1.92594 A15 1.92489 0.00001 0.00004 0.00006 0.00011 1.92500 A16 1.88596 0.00001 0.00002 0.00005 0.00006 1.88603 A17 1.88363 0.00000 0.00009 -0.00002 0.00007 1.88369 A18 1.89236 0.00001 0.00012 0.00004 0.00016 1.89253 A19 2.14317 0.00001 0.00056 0.00004 0.00061 2.14378 A20 2.00889 -0.00002 -0.00048 -0.00008 -0.00057 2.00832 A21 2.13109 0.00001 -0.00007 0.00004 -0.00003 2.13106 A22 2.01893 0.00000 0.00000 0.00003 0.00002 2.01895 A23 2.10004 0.00001 0.00032 0.00002 0.00034 2.10038 A24 2.16403 -0.00001 -0.00032 -0.00005 -0.00036 2.16366 A25 2.11945 -0.00001 0.00004 -0.00005 -0.00001 2.11944 A26 2.16701 0.00001 -0.00007 0.00000 -0.00007 2.16695 A27 1.99671 0.00000 0.00003 0.00005 0.00008 1.99679 A28 2.05140 0.00001 -0.00003 0.00003 0.00000 2.05140 A29 2.19928 0.00001 0.00000 0.00000 0.00001 2.19929 A30 2.04480 0.00000 -0.00009 -0.00002 -0.00011 2.04469 A31 2.03875 -0.00001 0.00008 0.00001 0.00010 2.03885 A32 2.04419 -0.00001 0.00006 -0.00004 0.00002 2.04421 A33 2.06400 -0.00002 -0.00004 -0.00004 -0.00008 2.06392 A34 2.07653 0.00001 -0.00003 -0.00001 -0.00004 2.07648 A35 2.03018 0.00000 -0.00003 0.00000 -0.00003 2.03015 A36 1.88662 0.00001 -0.00002 0.00000 -0.00002 1.88660 A37 1.88989 0.00000 0.00000 0.00001 0.00001 1.88990 A38 1.95435 -0.00002 0.00000 -0.00001 0.00000 1.95435 A39 1.92170 0.00000 0.00001 0.00000 0.00001 1.92171 A40 1.89589 0.00000 0.00000 0.00001 0.00000 1.89590 A41 1.91525 0.00000 0.00001 -0.00001 0.00000 1.91525 A42 1.80402 0.00002 -0.00001 0.00005 0.00004 1.80406 A43 1.91922 -0.00001 0.00000 -0.00003 -0.00003 1.91919 A44 1.82798 -0.00002 0.00007 -0.00009 -0.00002 1.82796 A45 1.90504 0.00001 -0.00008 0.00007 -0.00001 1.90502 A46 1.88236 0.00001 -0.00003 0.00005 0.00002 1.88238 A47 2.10164 0.00000 0.00004 -0.00004 0.00001 2.10164 A48 1.84995 0.00000 -0.00001 0.00001 0.00000 1.84995 A49 1.89060 0.00001 0.00001 0.00003 0.00004 1.89064 A50 1.88618 0.00000 -0.00001 0.00000 -0.00001 1.88617 A51 1.93036 -0.00001 0.00001 -0.00002 -0.00001 1.93034 A52 1.94767 0.00000 0.00000 -0.00003 -0.00003 1.94764 A53 1.95459 0.00000 0.00000 0.00002 0.00001 1.95460 A54 2.08300 -0.00003 0.00000 -0.00012 -0.00013 2.08287 A55 2.12726 0.00004 0.00000 0.00014 0.00014 2.12740 A56 2.07153 -0.00001 0.00001 -0.00004 -0.00002 2.07151 A57 2.11353 0.00001 -0.00001 0.00004 0.00003 2.11355 A58 2.08021 0.00000 0.00002 -0.00003 -0.00001 2.08020 A59 2.08939 0.00000 -0.00001 -0.00001 -0.00002 2.08937 A60 2.06902 -0.00001 -0.00001 -0.00001 -0.00002 2.06900 A61 2.12483 0.00000 0.00002 -0.00001 0.00002 2.12484 A62 2.08934 0.00000 -0.00001 0.00002 0.00000 2.08935 A63 2.12874 0.00000 0.00002 -0.00002 0.00000 2.12874 A64 2.07717 0.00001 0.00000 0.00003 0.00003 2.07721 A65 2.07726 -0.00001 -0.00002 -0.00001 -0.00003 2.07723 A66 2.07292 0.00001 -0.00001 0.00002 0.00002 2.07294 A67 2.08897 -0.00001 -0.00003 -0.00003 -0.00006 2.08891 A68 2.12129 0.00000 0.00004 0.00000 0.00004 2.12133 A69 2.11045 0.00000 -0.00001 0.00001 0.00000 2.11045 A70 2.09235 0.00001 -0.00001 0.00003 0.00002 2.09237 A71 2.08032 -0.00001 0.00002 -0.00003 -0.00002 2.08031 A72 2.19973 -0.00003 0.00002 -0.00021 -0.00020 2.19954 A73 2.02449 0.00001 0.00007 0.00008 0.00016 2.02465 A74 2.05874 0.00002 -0.00009 0.00013 0.00004 2.05878 A75 2.16486 -0.00001 -0.00009 0.00002 -0.00007 2.16479 A76 2.10791 -0.00003 -0.00002 -0.00017 -0.00019 2.10772 A77 2.01040 0.00004 0.00012 0.00015 0.00026 2.01066 A78 1.93015 0.00002 0.00009 0.00004 0.00013 1.93028 A79 1.85237 0.00000 0.00001 -0.00005 -0.00003 1.85234 A80 1.89287 -0.00002 -0.00007 -0.00003 -0.00010 1.89277 A81 1.95321 -0.00003 -0.00014 -0.00007 -0.00021 1.95300 A82 1.91415 0.00002 0.00014 0.00010 0.00024 1.91439 A83 1.91946 0.00000 -0.00004 0.00000 -0.00004 1.91942 A84 2.02409 -0.00003 -0.00008 -0.00004 -0.00012 2.02397 A85 1.89450 -0.00001 -0.00011 -0.00012 -0.00024 1.89427 A86 1.90746 0.00002 0.00010 0.00007 0.00017 1.90763 A87 1.87076 0.00002 -0.00003 0.00008 0.00005 1.87081 A88 1.89277 0.00000 0.00009 0.00000 0.00009 1.89286 A89 1.86814 0.00000 0.00004 0.00001 0.00005 1.86818 A90 1.96659 0.00000 0.00002 0.00004 0.00006 1.96664 A91 1.85967 0.00001 0.00007 -0.00002 0.00005 1.85972 A92 1.90962 -0.00001 -0.00007 0.00000 -0.00007 1.90955 A93 1.93285 -0.00002 -0.00011 -0.00007 -0.00018 1.93267 A94 1.88306 0.00001 0.00007 0.00011 0.00018 1.88324 A95 1.91182 0.00000 0.00003 -0.00007 -0.00004 1.91177 A96 1.95951 0.00001 -0.00002 0.00005 0.00003 1.95955 A97 1.90117 -0.00001 -0.00010 0.00003 -0.00007 1.90109 A98 1.96315 0.00001 0.00011 0.00004 0.00015 1.96330 A99 1.87484 0.00001 0.00003 0.00001 0.00004 1.87488 A100 1.89587 -0.00002 -0.00001 -0.00007 -0.00008 1.89580 A101 1.86490 -0.00001 -0.00002 -0.00007 -0.00009 1.86481 A102 1.96223 -0.00001 0.00000 -0.00002 -0.00003 1.96220 A103 2.18937 0.00002 0.00000 0.00004 0.00004 2.18941 A104 2.13153 -0.00001 0.00000 -0.00002 -0.00002 2.13152 A105 1.86039 0.00001 0.00001 0.00002 0.00003 1.86042 A106 1.84637 -0.00002 0.00001 -0.00012 -0.00011 1.84626 A107 1.88996 0.00000 -0.00008 -0.00003 -0.00010 1.88986 D1 3.10697 0.00000 -0.00078 -0.00015 -0.00093 3.10604 D2 -1.07774 0.00000 -0.00078 -0.00018 -0.00096 -1.07870 D3 1.01715 0.00000 -0.00087 -0.00019 -0.00105 1.01610 D4 -1.03268 0.00001 -0.00062 -0.00008 -0.00070 -1.03337 D5 1.06580 0.00000 -0.00062 -0.00010 -0.00073 1.06507 D6 -3.12250 0.00000 -0.00071 -0.00011 -0.00082 -3.12332 D7 1.03647 0.00000 -0.00082 -0.00023 -0.00105 1.03542 D8 3.13495 0.00000 -0.00082 -0.00026 -0.00108 3.13387 D9 -1.05336 0.00000 -0.00090 -0.00026 -0.00117 -1.05452 D10 -3.08721 -0.00001 0.00018 -0.00037 -0.00018 -3.08739 D11 -0.98896 -0.00001 0.00003 -0.00039 -0.00036 -0.98932 D12 1.10148 -0.00001 0.00014 -0.00033 -0.00018 1.10130 D13 1.03755 0.00001 0.00078 -0.00017 0.00061 1.03816 D14 3.13580 0.00001 0.00063 -0.00020 0.00043 3.13623 D15 -1.05694 0.00001 0.00074 -0.00013 0.00061 -1.05634 D16 -1.02298 0.00000 0.00010 -0.00031 -0.00020 -1.02318 D17 1.07527 0.00000 -0.00005 -0.00033 -0.00038 1.07489 D18 -3.11747 0.00000 0.00006 -0.00027 -0.00020 -3.11768 D19 2.26614 -0.00001 -0.00926 -0.00317 -0.01243 2.25372 D20 -0.88482 -0.00001 -0.00847 -0.00247 -0.01094 -0.89575 D21 -1.86127 0.00000 -0.00935 -0.00312 -0.01247 -1.87374 D22 1.27096 0.00001 -0.00856 -0.00242 -0.01098 1.25998 D23 0.20128 0.00000 -0.00881 -0.00299 -0.01180 0.18948 D24 -2.94968 0.00000 -0.00802 -0.00229 -0.01031 -2.95998 D25 -3.13337 0.00001 0.00082 0.00079 0.00161 -3.13176 D26 -0.01208 0.00001 0.00065 0.00080 0.00145 -0.01063 D27 0.01824 0.00001 -0.00003 0.00005 0.00002 0.01826 D28 3.13952 0.00001 -0.00020 0.00005 -0.00014 3.13938 D29 3.10922 -0.00001 -0.00080 -0.00055 -0.00135 3.10788 D30 -0.04167 0.00000 -0.00001 0.00015 0.00014 -0.04153 D31 0.03728 -0.00001 0.00003 -0.00020 -0.00017 0.03711 D32 -3.10962 0.00000 -0.00024 0.00005 -0.00019 -3.10980 D33 -3.08317 -0.00001 0.00019 -0.00021 -0.00002 -3.08318 D34 0.05312 0.00000 -0.00008 0.00005 -0.00003 0.05309 D35 -2.23366 0.00000 0.00174 0.00080 0.00254 -2.23112 D36 0.88471 0.00001 0.00190 0.00098 0.00288 0.88759 D37 0.88585 0.00001 0.00157 0.00081 0.00237 0.88823 D38 -2.27896 0.00001 0.00173 0.00098 0.00271 -2.27625 D39 -0.06542 0.00000 0.00001 0.00015 0.00016 -0.06526 D40 3.08099 0.00000 0.00026 -0.00008 0.00017 3.08116 D41 -2.34478 -0.00001 -0.00003 -0.00075 -0.00078 -2.34556 D42 0.85445 -0.00001 -0.00030 -0.00035 -0.00065 0.85380 D43 0.79184 0.00000 -0.00028 -0.00051 -0.00079 0.79105 D44 -2.29211 0.00000 -0.00055 -0.00012 -0.00066 -2.29278 D45 0.04193 0.00001 -0.00006 0.00007 0.00001 0.04194 D46 -3.12926 -0.00001 -0.00013 -0.00009 -0.00021 -3.12948 D47 0.01171 -0.00001 0.00006 -0.00022 -0.00016 0.01155 D48 -3.10038 0.00001 0.00013 -0.00006 0.00007 -3.10031 D49 -3.03551 0.00001 0.00006 -0.00035 -0.00029 -3.03580 D50 0.61541 0.00001 0.00027 -0.00023 0.00004 0.61545 D51 0.07925 -0.00001 0.00000 -0.00049 -0.00050 0.07876 D52 -2.55301 -0.00001 0.00021 -0.00037 -0.00016 -2.55318 D53 0.92845 0.00000 0.00031 -0.00007 0.00024 0.92868 D54 3.00997 0.00000 0.00032 -0.00007 0.00025 3.01022 D55 -1.15928 -0.00001 0.00033 -0.00008 0.00025 -1.15903 D56 -2.70912 0.00000 0.00011 -0.00020 -0.00009 -2.70921 D57 -0.62760 0.00000 0.00011 -0.00019 -0.00008 -0.62768 D58 1.48634 0.00000 0.00012 -0.00020 -0.00008 1.48626 D59 -1.36078 0.00000 -0.00005 0.00015 0.00011 -1.36067 D60 0.67122 0.00001 -0.00014 0.00024 0.00010 0.67132 D61 2.95286 -0.00001 -0.00004 0.00012 0.00008 2.95294 D62 2.28051 0.00000 0.00017 0.00028 0.00045 2.28095 D63 -1.97068 0.00002 0.00007 0.00038 0.00044 -1.97024 D64 0.31096 0.00000 0.00017 0.00025 0.00042 0.31138 D65 -3.09965 0.00000 0.00000 0.00000 0.00000 -3.09965 D66 -1.02761 0.00000 0.00001 -0.00001 0.00000 -1.02761 D67 1.09350 0.00001 0.00001 0.00003 0.00004 1.09354 D68 1.14153 0.00000 0.00004 -0.00002 0.00001 1.14154 D69 -3.06962 0.00000 0.00005 -0.00003 0.00002 -3.06960 D70 -0.94851 0.00001 0.00005 0.00001 0.00005 -0.94846 D71 -1.17004 -0.00001 0.00006 -0.00006 0.00000 -1.17004 D72 0.90199 -0.00001 0.00007 -0.00007 0.00000 0.90199 D73 3.02311 -0.00001 0.00007 -0.00003 0.00004 3.02314 D74 -3.10319 0.00000 -0.00007 0.00002 -0.00005 -3.10324 D75 0.04973 0.00000 -0.00009 0.00014 0.00005 0.04978 D76 -0.01739 0.00000 0.00019 -0.00036 -0.00016 -0.01756 D77 3.13553 0.00000 0.00017 -0.00024 -0.00007 3.13546 D78 3.08733 0.00000 0.00004 0.00001 0.00005 3.08738 D79 -0.04248 0.00000 0.00019 -0.00017 0.00002 -0.04246 D80 0.00301 0.00000 -0.00023 0.00041 0.00018 0.00319 D81 -3.12680 0.00000 -0.00008 0.00023 0.00015 -3.12665 D82 0.01737 0.00000 -0.00004 0.00008 0.00005 0.01742 D83 -3.12645 0.00000 -0.00003 0.00012 0.00008 -3.12637 D84 -3.13561 0.00000 -0.00001 -0.00004 -0.00005 -3.13566 D85 0.00375 0.00000 -0.00001 -0.00001 -0.00001 0.00374 D86 -0.00300 0.00000 -0.00010 0.00016 0.00006 -0.00294 D87 3.13613 0.00000 0.00012 -0.00021 -0.00009 3.13605 D88 3.14078 0.00000 -0.00010 0.00012 0.00002 3.14080 D89 -0.00327 0.00000 0.00012 -0.00024 -0.00012 -0.00339 D90 -0.01094 0.00000 0.00007 -0.00011 -0.00005 -0.01098 D91 3.13284 0.00000 0.00008 -0.00014 -0.00006 3.13278 D92 3.13311 0.00000 -0.00015 0.00025 0.00010 3.13321 D93 -0.00630 0.00000 -0.00013 0.00023 0.00009 -0.00621 D94 0.01083 0.00000 0.00010 -0.00018 -0.00008 0.01075 D95 3.14071 0.00000 -0.00005 0.00000 -0.00005 3.14066 D96 -3.13299 0.00000 0.00008 -0.00015 -0.00007 -3.13306 D97 -0.00311 0.00000 -0.00007 0.00003 -0.00004 -0.00314 D98 3.12090 0.00001 0.00022 0.00034 0.00056 3.12146 D99 -0.02608 0.00001 0.00027 0.00010 0.00036 -0.02571 D100 0.00294 0.00001 0.00005 0.00016 0.00021 0.00315 D101 3.13914 0.00001 0.00010 -0.00008 0.00002 3.13916 D102 -2.05199 -0.00001 -0.00054 -0.00025 -0.00079 -2.05278 D103 2.10929 0.00000 -0.00043 -0.00016 -0.00059 2.10870 D104 0.04756 0.00001 -0.00036 -0.00012 -0.00047 0.04709 D105 1.09472 -0.00001 -0.00059 -0.00002 -0.00061 1.09411 D106 -1.02719 0.00000 -0.00047 0.00007 -0.00040 -1.02759 D107 -3.08891 0.00001 -0.00040 0.00011 -0.00029 -3.08920 D108 3.08872 0.00000 0.00012 -0.00001 0.00011 3.08882 D109 -1.08835 0.00000 -0.00006 -0.00003 -0.00009 -1.08844 D110 0.94343 0.00000 -0.00002 -0.00005 -0.00007 0.94336 D111 -1.13321 0.00000 0.00010 -0.00009 0.00002 -1.13319 D112 0.97291 0.00000 -0.00007 -0.00010 -0.00018 0.97273 D113 3.00469 0.00000 -0.00004 -0.00012 -0.00016 3.00453 D114 1.00194 0.00000 0.00006 -0.00007 -0.00001 1.00193 D115 3.10805 0.00000 -0.00012 -0.00008 -0.00020 3.10785 D116 -1.14335 0.00000 -0.00008 -0.00010 -0.00019 -1.14354 D117 3.02105 0.00002 0.00147 0.00159 0.00305 3.02411 D118 0.91398 0.00000 0.00143 0.00160 0.00304 0.91702 D119 -1.21812 0.00000 0.00137 0.00153 0.00290 -1.21522 D120 -1.20477 -0.00001 -0.00040 -0.00015 -0.00056 -1.20533 D121 2.95533 0.00000 -0.00032 -0.00008 -0.00041 2.95492 D122 0.88994 -0.00001 -0.00036 0.00001 -0.00034 0.88960 D123 2.95958 0.00000 -0.00018 -0.00003 -0.00021 2.95936 D124 0.83649 0.00001 -0.00010 0.00004 -0.00006 0.83643 D125 -1.22889 0.00001 -0.00014 0.00014 0.00000 -1.22890 D126 0.94821 -0.00001 -0.00026 -0.00009 -0.00034 0.94787 D127 -1.17488 0.00001 -0.00018 -0.00001 -0.00019 -1.17507 D128 3.04292 0.00000 -0.00021 0.00008 -0.00013 3.04279 D129 -3.13813 -0.00001 -0.00012 0.00008 -0.00004 -3.13816 D130 -1.06386 0.00000 -0.00016 0.00014 -0.00001 -1.06388 D131 1.00027 0.00000 -0.00018 0.00010 -0.00008 1.00019 D132 -1.05707 0.00000 -0.00009 0.00003 -0.00006 -1.05713 D133 1.01719 0.00000 -0.00013 0.00009 -0.00003 1.01716 D134 3.08132 0.00000 -0.00015 0.00005 -0.00010 3.08123 D135 1.03510 -0.00001 -0.00008 -0.00002 -0.00011 1.03499 D136 3.10936 0.00000 -0.00012 0.00004 -0.00008 3.10928 D137 -1.10969 0.00000 -0.00014 0.00000 -0.00014 -1.10983 D138 -3.12718 0.00000 -0.00028 0.00052 0.00023 -3.12695 D139 1.01163 0.00000 -0.00029 0.00052 0.00024 1.01186 D140 -1.06324 0.00000 -0.00032 0.00047 0.00015 -1.06308 D141 -2.81171 -0.00001 -0.00019 -0.00017 -0.00035 -2.81206 D142 0.34060 0.00000 -0.00016 -0.00012 -0.00028 0.34031 D143 1.38181 -0.00001 -0.00007 -0.00024 -0.00031 1.38150 D144 -1.74908 0.00000 -0.00005 -0.00019 -0.00024 -1.74932 D145 -0.62945 0.00000 -0.00006 -0.00013 -0.00019 -0.62965 D146 2.52285 0.00001 -0.00004 -0.00008 -0.00012 2.52273 D147 -3.10780 0.00000 -0.00018 0.00005 -0.00013 -3.10793 D148 0.02349 0.00000 -0.00020 0.00000 -0.00020 0.02329 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.042469 0.001800 NO RMS Displacement 0.006741 0.001200 NO Predicted change in Energy=-2.747323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.164808 -3.210370 -0.391964 2 6 0 -0.366810 -4.209546 0.760533 3 1 0 -0.117925 -3.758122 1.727570 4 1 0 -1.406180 -4.547266 0.800931 5 1 0 0.279062 -5.083326 0.617902 6 6 0 -0.467720 -3.865715 -1.754490 7 1 0 -0.274169 -3.178337 -2.586259 8 1 0 0.156377 -4.755360 -1.896631 9 1 0 -1.518700 -4.168412 -1.805014 10 6 0 -1.031170 -1.972131 -0.208295 11 6 0 -0.515856 -0.659094 -0.282542 12 6 0 -1.455561 0.382291 -0.075689 13 7 0 -2.737539 0.119610 0.214753 14 6 0 -3.118085 -1.161118 0.227651 15 7 0 -2.328372 -2.215912 0.021161 16 7 0 -4.464049 -1.425790 0.517703 17 6 0 -4.880614 -2.829065 0.672350 18 1 0 -4.226821 -3.297325 1.409697 19 1 0 -5.910469 -2.842729 1.023353 20 1 0 -4.802889 -3.385428 -0.267313 21 16 0 -5.680465 -0.318066 -0.044851 22 6 0 -5.573851 1.045097 1.123742 23 1 0 -6.355361 1.751897 0.834032 24 1 0 -5.761712 0.654191 2.124876 25 1 0 -4.582621 1.486612 1.037945 26 8 0 -5.334924 0.166675 -1.379857 27 8 0 -6.950764 -1.010274 0.187167 28 6 0 -1.125720 1.834917 -0.150471 29 6 0 -1.598421 2.699615 0.848448 30 6 0 -1.350700 4.069297 0.790777 31 6 0 -0.639408 4.570538 -0.293061 32 6 0 -0.170202 3.746862 -1.309958 33 6 0 -0.411649 2.378192 -1.228796 34 1 0 -0.049490 1.729475 -2.018664 35 1 0 0.373908 4.178635 -2.142983 36 9 0 -0.399855 5.895720 -0.361733 37 1 0 -1.699194 4.745507 1.564404 38 1 0 -2.156866 2.288600 1.683514 39 6 0 0.927249 -0.434242 -0.535577 40 6 0 1.744707 0.329919 0.197224 41 6 0 3.211242 0.507088 -0.086756 42 6 0 4.058510 -0.023053 1.086264 43 6 0 5.578412 0.031474 0.894791 44 6 0 6.078641 -0.960185 -0.173083 45 6 0 7.579212 -0.902112 -0.351088 46 8 0 7.979391 -1.437961 -1.521680 47 1 0 8.954653 -1.384676 -1.533951 48 8 0 8.368703 -0.442216 0.454225 49 1 0 5.823990 -1.981567 0.141943 50 1 0 5.604397 -0.801016 -1.147586 51 8 0 6.154565 -0.256930 2.155870 52 1 0 7.119554 -0.205936 2.024526 53 1 0 5.872711 1.049676 0.577757 54 1 0 3.823280 0.566088 1.980159 55 1 0 3.772388 -1.060632 1.300495 56 8 0 3.409052 1.909319 -0.297418 57 1 0 4.361571 2.073533 -0.377525 58 1 0 3.458804 -0.050854 -1.006125 59 1 0 1.369462 0.880186 1.058571 60 1 0 1.351201 -0.963663 -1.390053 61 1 0 0.884337 -2.898418 -0.384186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687300 0.0545045 0.0438223 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5235662180 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000056 0.000032 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634603 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023023 0.000012071 0.000020744 2 6 0.000003410 0.000006647 -0.000013159 3 1 0.000002145 -0.000001947 0.000001606 4 1 0.000001067 0.000002344 0.000001986 5 1 0.000003492 0.000003189 -0.000000133 6 6 0.000000099 -0.000014445 -0.000006294 7 1 0.000003279 0.000010459 -0.000003982 8 1 0.000006769 0.000002045 -0.000003573 9 1 -0.000001922 0.000007948 0.000001338 10 6 0.000016494 -0.000010810 -0.000034526 11 6 0.000009468 -0.000015018 0.000046960 12 6 0.000043871 0.000017049 -0.000022542 13 7 -0.000019381 -0.000025414 -0.000006351 14 6 -0.000027602 0.000004057 0.000000485 15 7 0.000024328 0.000015529 0.000006653 16 7 0.000002448 -0.000002485 0.000021744 17 6 0.000006161 -0.000004679 -0.000003230 18 1 -0.000001359 -0.000007647 0.000005445 19 1 -0.000000366 0.000002759 -0.000002831 20 1 0.000002640 0.000008343 -0.000010368 21 16 0.000005473 0.000035880 -0.000044019 22 6 0.000004652 -0.000012410 -0.000001399 23 1 0.000002449 -0.000001724 -0.000001161 24 1 0.000006827 0.000000380 -0.000001951 25 1 0.000002938 0.000005860 0.000003420 26 8 -0.000001489 -0.000003002 0.000010498 27 8 -0.000000656 -0.000009509 0.000015288 28 6 -0.000035364 0.000011964 0.000030828 29 6 0.000013286 -0.000000611 -0.000016145 30 6 0.000008186 -0.000010178 0.000005022 31 6 0.000007202 0.000015374 -0.000011917 32 6 0.000000076 -0.000008313 0.000004557 33 6 0.000009402 -0.000003429 -0.000008741 34 1 -0.000001765 -0.000001809 -0.000006309 35 1 0.000000105 -0.000002553 -0.000001873 36 9 -0.000005138 -0.000008829 0.000002701 37 1 0.000001030 -0.000004835 -0.000000070 38 1 -0.000000669 -0.000005038 -0.000000954 39 6 -0.000069564 0.000002396 0.000005335 40 6 -0.000007625 -0.000014640 -0.000038633 41 6 -0.000008711 -0.000017020 0.000053035 42 6 -0.000005049 -0.000013191 -0.000008953 43 6 -0.000004547 0.000029640 0.000008738 44 6 0.000027758 -0.000009697 0.000001894 45 6 0.000002628 0.000002049 0.000003043 46 8 0.000001217 0.000006547 0.000002764 47 1 -0.000009136 -0.000005058 0.000001118 48 8 -0.000011951 -0.000003114 -0.000007048 49 1 -0.000004763 0.000008835 0.000003603 50 1 -0.000009726 0.000006319 0.000004884 51 8 0.000006312 -0.000020296 0.000005765 52 1 -0.000001858 -0.000001183 0.000002576 53 1 -0.000002350 -0.000000450 0.000000793 54 1 0.000001750 0.000006067 0.000004219 55 1 -0.000001637 -0.000004644 0.000000305 56 8 0.000011056 0.000005898 -0.000029032 57 1 -0.000004549 0.000002055 -0.000000600 58 1 0.000010627 0.000005533 -0.000000971 59 1 0.000000611 0.000004953 0.000017734 60 1 0.000015795 0.000002424 -0.000000356 61 1 -0.000004853 -0.000000634 -0.000007960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069564 RMS 0.000013870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037000 RMS 0.000008691 Search for a local minimum. Step number 37 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -2.29D-07 DEPred=-2.75D-07 R= 8.35D-01 Trust test= 8.35D-01 RLast= 2.96D-02 DXMaxT set to 4.73D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 ITU= 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00148 0.00185 0.00230 0.00235 Eigenvalues --- 0.00243 0.00251 0.00270 0.00295 0.00465 Eigenvalues --- 0.00492 0.00497 0.00541 0.00679 0.00808 Eigenvalues --- 0.01242 0.01311 0.01368 0.01472 0.01557 Eigenvalues --- 0.01635 0.01761 0.01764 0.01765 0.01765 Eigenvalues --- 0.01768 0.01777 0.01787 0.01851 0.01871 Eigenvalues --- 0.01973 0.02112 0.02226 0.02366 0.03107 Eigenvalues --- 0.03240 0.03416 0.03656 0.03924 0.04204 Eigenvalues --- 0.04328 0.04684 0.04701 0.04832 0.04981 Eigenvalues --- 0.05068 0.05165 0.05215 0.05408 0.05455 Eigenvalues --- 0.05471 0.05545 0.05565 0.06105 0.06416 Eigenvalues --- 0.07042 0.07268 0.07460 0.07805 0.08787 Eigenvalues --- 0.08867 0.09291 0.09645 0.12442 0.12888 Eigenvalues --- 0.13920 0.14440 0.15335 0.15633 0.15784 Eigenvalues --- 0.15871 0.15927 0.15951 0.15975 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16017 Eigenvalues --- 0.16021 0.16030 0.16064 0.16125 0.16176 Eigenvalues --- 0.16425 0.16521 0.16968 0.17203 0.17467 Eigenvalues --- 0.18175 0.18974 0.19640 0.19968 0.21698 Eigenvalues --- 0.21874 0.22029 0.22633 0.22833 0.23079 Eigenvalues --- 0.23805 0.24160 0.24260 0.24576 0.24874 Eigenvalues --- 0.24975 0.25016 0.25195 0.25422 0.25821 Eigenvalues --- 0.26535 0.26831 0.27546 0.27620 0.28211 Eigenvalues --- 0.28279 0.28339 0.28436 0.28560 0.28674 Eigenvalues --- 0.28797 0.29044 0.29312 0.30311 0.30672 Eigenvalues --- 0.31796 0.32289 0.32689 0.33135 0.33281 Eigenvalues --- 0.34018 0.34146 0.34517 0.34617 0.34672 Eigenvalues --- 0.34709 0.34784 0.34787 0.34800 0.34801 Eigenvalues --- 0.34810 0.34812 0.34812 0.34813 0.34815 Eigenvalues --- 0.34815 0.34817 0.34820 0.34821 0.34829 Eigenvalues --- 0.34849 0.34883 0.34915 0.35054 0.35135 Eigenvalues --- 0.35661 0.35987 0.38308 0.38688 0.39825 Eigenvalues --- 0.39864 0.40289 0.40856 0.41059 0.41573 Eigenvalues --- 0.41777 0.41799 0.41855 0.41926 0.42713 Eigenvalues --- 0.44330 0.48961 0.49965 0.50297 0.56014 Eigenvalues --- 0.64786 0.75812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.08978166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29267 0.13193 -0.37087 -0.19234 0.13861 Iteration 1 RMS(Cart)= 0.00559319 RMS(Int)= 0.00001401 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90760 0.00000 0.00015 0.00004 0.00019 2.90780 R2 2.91393 -0.00001 -0.00011 -0.00008 -0.00019 2.91374 R3 2.87683 0.00000 -0.00006 0.00001 -0.00005 2.87678 R4 2.06843 0.00001 -0.00003 0.00001 -0.00003 2.06841 R5 2.07086 0.00000 0.00002 0.00001 0.00002 2.07088 R6 2.06662 0.00000 0.00006 0.00001 0.00007 2.06669 R7 2.07094 0.00000 -0.00001 0.00000 -0.00001 2.07093 R8 2.07163 0.00001 -0.00003 0.00002 -0.00002 2.07162 R9 2.07110 -0.00001 0.00000 -0.00001 -0.00002 2.07108 R10 2.06900 0.00000 -0.00006 0.00000 -0.00006 2.06894 R11 2.66922 -0.00004 -0.00011 -0.00010 -0.00021 2.66901 R12 2.53168 0.00001 0.00013 0.00003 0.00016 2.53184 R13 2.67936 0.00003 0.00011 0.00006 0.00017 2.67953 R14 2.80109 0.00003 0.00005 0.00008 0.00014 2.80123 R15 2.53310 -0.00001 -0.00008 -0.00002 -0.00010 2.53299 R16 2.81849 -0.00001 -0.00001 -0.00003 -0.00004 2.81845 R17 2.52492 0.00000 0.00008 0.00001 0.00009 2.52501 R18 2.52041 -0.00002 -0.00010 -0.00003 -0.00013 2.52028 R19 2.64953 0.00002 -0.00001 0.00004 0.00003 2.64955 R20 2.78157 -0.00001 0.00003 -0.00002 0.00001 2.78158 R21 3.28573 0.00002 0.00001 0.00005 0.00006 3.28579 R22 2.06179 0.00001 -0.00001 0.00002 0.00001 2.06180 R23 2.05624 0.00000 -0.00001 0.00000 -0.00001 2.05623 R24 2.06884 0.00000 0.00000 -0.00001 -0.00001 2.06883 R25 3.39898 0.00001 0.00000 0.00001 0.00001 3.39899 R26 2.76224 0.00000 0.00000 0.00001 0.00001 2.76225 R27 2.76872 0.00001 -0.00002 0.00007 0.00005 2.76877 R28 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R29 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05697 -0.00001 0.00000 -0.00001 -0.00001 2.05696 R31 2.65168 0.00002 -0.00001 0.00004 0.00004 2.65171 R32 2.65090 0.00000 0.00002 -0.00001 0.00000 2.65090 R33 2.63257 0.00000 0.00001 -0.00002 -0.00001 2.63257 R34 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R35 2.62657 0.00001 -0.00002 0.00002 0.00000 2.62657 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62711 0.00000 0.00002 -0.00001 0.00001 2.62712 R38 2.54813 -0.00001 0.00000 -0.00002 -0.00002 2.54810 R39 2.63082 0.00000 -0.00002 0.00001 -0.00002 2.63081 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04919 0.00000 -0.00001 0.00000 0.00000 2.04918 R42 2.52770 0.00001 0.00000 0.00000 -0.00001 2.52769 R43 2.06158 -0.00001 0.00004 -0.00004 -0.00001 2.06157 R44 2.84261 -0.00002 0.00000 -0.00005 -0.00006 2.84255 R45 2.05756 -0.00001 0.00001 -0.00001 0.00000 2.05757 R46 2.91220 0.00000 0.00000 -0.00002 -0.00002 2.91218 R47 2.70552 0.00003 0.00010 0.00005 0.00015 2.70566 R48 2.08541 -0.00001 -0.00003 -0.00001 -0.00004 2.08537 R49 2.89673 -0.00002 -0.00004 -0.00003 -0.00007 2.89667 R50 2.07136 0.00000 -0.00001 0.00000 -0.00001 2.07135 R51 2.07382 0.00000 0.00001 0.00000 0.00001 2.07383 R52 2.91163 -0.00001 -0.00006 0.00000 -0.00006 2.91157 R53 2.67612 0.00002 0.00007 0.00003 0.00010 2.67622 R54 2.09057 0.00000 -0.00004 0.00001 -0.00003 2.09053 R55 2.85766 0.00001 -0.00001 0.00002 0.00002 2.85767 R56 2.07639 0.00000 0.00000 0.00000 -0.00001 2.07638 R57 2.07000 0.00001 0.00002 0.00001 0.00003 2.07003 R58 2.54767 0.00000 0.00002 -0.00001 0.00001 2.54768 R59 2.30154 0.00001 -0.00001 0.00001 0.00000 2.30153 R60 1.84587 0.00001 0.00000 0.00001 0.00001 1.84588 R61 1.84290 0.00000 -0.00001 0.00000 -0.00001 1.84289 R62 1.83282 0.00000 0.00000 0.00000 0.00001 1.83282 A1 1.93915 0.00001 0.00010 0.00008 0.00018 1.93933 A2 1.94240 -0.00002 -0.00069 -0.00022 -0.00091 1.94149 A3 1.88136 0.00000 -0.00011 -0.00005 -0.00017 1.88119 A4 1.91824 0.00001 0.00044 0.00016 0.00060 1.91884 A5 1.89199 -0.00001 0.00005 0.00003 0.00008 1.89206 A6 1.88895 0.00000 0.00022 0.00002 0.00024 1.88918 A7 1.94299 0.00000 -0.00001 0.00003 0.00002 1.94302 A8 1.93156 0.00000 -0.00015 -0.00003 -0.00018 1.93137 A9 1.92081 0.00000 0.00012 0.00002 0.00014 1.92095 A10 1.88648 0.00000 0.00008 0.00001 0.00009 1.88657 A11 1.88541 0.00000 0.00000 -0.00001 -0.00001 1.88540 A12 1.89517 0.00000 -0.00004 -0.00002 -0.00005 1.89511 A13 1.94901 0.00000 -0.00015 -0.00002 -0.00017 1.94884 A14 1.92594 -0.00001 -0.00009 -0.00004 -0.00012 1.92582 A15 1.92500 0.00001 0.00005 0.00007 0.00012 1.92512 A16 1.88603 0.00001 0.00003 0.00003 0.00006 1.88608 A17 1.88369 0.00000 0.00006 -0.00005 0.00001 1.88371 A18 1.89253 0.00000 0.00010 0.00001 0.00011 1.89264 A19 2.14378 -0.00002 0.00042 -0.00004 0.00038 2.14416 A20 2.00832 0.00001 -0.00037 0.00000 -0.00038 2.00794 A21 2.13106 0.00001 -0.00004 0.00004 0.00000 2.13106 A22 2.01895 0.00000 0.00001 0.00000 0.00000 2.01895 A23 2.10038 -0.00001 0.00024 -0.00003 0.00021 2.10059 A24 2.16366 0.00001 -0.00025 0.00003 -0.00021 2.16345 A25 2.11944 -0.00001 0.00001 -0.00003 -0.00002 2.11942 A26 2.16695 0.00001 -0.00006 0.00003 -0.00003 2.16692 A27 1.99679 0.00000 0.00005 0.00000 0.00005 1.99684 A28 2.05140 0.00001 0.00000 0.00003 0.00002 2.05143 A29 2.19929 -0.00001 -0.00002 -0.00001 -0.00003 2.19926 A30 2.04469 0.00002 -0.00007 0.00004 -0.00003 2.04466 A31 2.03885 -0.00002 0.00009 -0.00003 0.00006 2.03890 A32 2.04421 0.00000 0.00004 -0.00003 0.00001 2.04422 A33 2.06392 -0.00001 -0.00001 -0.00004 -0.00005 2.06387 A34 2.07648 0.00003 0.00000 0.00004 0.00004 2.07652 A35 2.03015 -0.00002 -0.00004 -0.00003 -0.00007 2.03008 A36 1.88660 0.00001 -0.00003 0.00007 0.00004 1.88663 A37 1.88990 0.00000 0.00001 0.00000 0.00001 1.88990 A38 1.95435 -0.00002 0.00000 -0.00008 -0.00008 1.95427 A39 1.92171 0.00000 0.00001 0.00001 0.00002 1.92173 A40 1.89590 0.00000 0.00000 0.00002 0.00002 1.89592 A41 1.91525 0.00000 0.00000 -0.00001 -0.00001 1.91525 A42 1.80406 0.00002 0.00003 0.00001 0.00004 1.80411 A43 1.91919 -0.00001 0.00000 -0.00001 -0.00001 1.91918 A44 1.82796 -0.00002 0.00001 -0.00011 -0.00009 1.82786 A45 1.90502 0.00001 -0.00004 0.00009 0.00005 1.90507 A46 1.88238 0.00000 -0.00002 0.00002 0.00000 1.88238 A47 2.10164 0.00000 0.00002 0.00000 0.00002 2.10166 A48 1.84995 0.00000 -0.00001 -0.00002 -0.00003 1.84992 A49 1.89064 0.00001 0.00002 0.00002 0.00004 1.89069 A50 1.88617 0.00000 -0.00001 0.00000 0.00000 1.88617 A51 1.93034 0.00000 0.00000 -0.00002 -0.00002 1.93032 A52 1.94764 0.00000 -0.00001 -0.00001 -0.00002 1.94762 A53 1.95460 0.00000 0.00001 0.00002 0.00003 1.95463 A54 2.08287 -0.00002 -0.00005 -0.00005 -0.00010 2.08277 A55 2.12740 0.00003 0.00005 0.00010 0.00015 2.12755 A56 2.07151 -0.00001 0.00000 -0.00003 -0.00004 2.07147 A57 2.11355 0.00001 0.00001 0.00003 0.00004 2.11360 A58 2.08020 -0.00001 0.00001 -0.00003 -0.00002 2.08018 A59 2.08937 0.00000 -0.00002 -0.00001 -0.00002 2.08935 A60 2.06900 0.00000 -0.00001 -0.00001 -0.00002 2.06897 A61 2.12484 0.00000 0.00002 -0.00001 0.00000 2.12485 A62 2.08935 0.00000 0.00000 0.00002 0.00002 2.08937 A63 2.12874 0.00000 0.00001 -0.00002 -0.00001 2.12873 A64 2.07721 0.00001 0.00001 0.00002 0.00003 2.07724 A65 2.07723 0.00000 -0.00002 0.00000 -0.00002 2.07721 A66 2.07294 0.00001 0.00000 0.00002 0.00003 2.07296 A67 2.08891 0.00000 -0.00004 0.00000 -0.00003 2.08888 A68 2.12133 0.00000 0.00003 -0.00003 0.00001 2.12134 A69 2.11045 0.00000 0.00000 0.00001 0.00000 2.11045 A70 2.09237 0.00000 0.00000 0.00003 0.00003 2.09240 A71 2.08031 -0.00001 0.00000 -0.00003 -0.00003 2.08028 A72 2.19954 -0.00004 -0.00005 -0.00018 -0.00024 2.19930 A73 2.02465 0.00001 0.00008 0.00006 0.00013 2.02478 A74 2.05878 0.00002 -0.00002 0.00013 0.00011 2.05889 A75 2.16479 0.00001 -0.00007 0.00008 0.00001 2.16480 A76 2.10772 -0.00002 -0.00008 -0.00009 -0.00018 2.10754 A77 2.01066 0.00001 0.00016 0.00001 0.00017 2.01083 A78 1.93028 0.00001 0.00007 0.00003 0.00010 1.93039 A79 1.85234 0.00000 -0.00001 -0.00005 -0.00007 1.85227 A80 1.89277 -0.00001 -0.00008 0.00001 -0.00007 1.89270 A81 1.95300 -0.00001 -0.00012 -0.00001 -0.00013 1.95287 A82 1.91439 0.00001 0.00016 0.00004 0.00019 1.91458 A83 1.91942 0.00000 -0.00002 -0.00001 -0.00004 1.91938 A84 2.02397 -0.00002 -0.00006 -0.00001 -0.00007 2.02390 A85 1.89427 0.00000 -0.00013 -0.00001 -0.00014 1.89413 A86 1.90763 0.00001 0.00009 0.00002 0.00011 1.90774 A87 1.87081 0.00001 0.00002 0.00003 0.00005 1.87086 A88 1.89286 0.00000 0.00006 -0.00002 0.00003 1.89290 A89 1.86818 0.00000 0.00003 -0.00001 0.00002 1.86821 A90 1.96664 -0.00001 0.00003 -0.00004 0.00000 1.96664 A91 1.85972 0.00000 0.00005 -0.00002 0.00003 1.85975 A92 1.90955 0.00000 -0.00005 0.00002 -0.00003 1.90952 A93 1.93267 0.00000 -0.00012 0.00005 -0.00006 1.93261 A94 1.88324 0.00000 0.00010 -0.00003 0.00008 1.88331 A95 1.91177 0.00000 -0.00002 0.00001 -0.00001 1.91176 A96 1.95955 0.00001 0.00000 0.00004 0.00004 1.95959 A97 1.90109 0.00000 -0.00006 0.00007 0.00001 1.90110 A98 1.96330 0.00000 0.00010 -0.00002 0.00009 1.96339 A99 1.87488 0.00000 0.00003 0.00001 0.00004 1.87492 A100 1.89580 -0.00001 -0.00004 -0.00006 -0.00010 1.89570 A101 1.86481 0.00000 -0.00004 -0.00004 -0.00008 1.86473 A102 1.96220 -0.00001 -0.00002 -0.00003 -0.00005 1.96216 A103 2.18941 0.00002 0.00002 0.00003 0.00005 2.18946 A104 2.13152 -0.00001 0.00000 -0.00001 0.00000 2.13151 A105 1.86042 0.00000 0.00000 -0.00001 -0.00001 1.86041 A106 1.84626 0.00000 -0.00003 0.00001 -0.00002 1.84624 A107 1.88986 0.00000 -0.00006 0.00000 -0.00006 1.88979 D1 3.10604 0.00000 -0.00066 -0.00022 -0.00088 3.10517 D2 -1.07870 0.00000 -0.00067 -0.00021 -0.00088 -1.07957 D3 1.01610 0.00000 -0.00073 -0.00024 -0.00097 1.01512 D4 -1.03337 0.00000 -0.00050 -0.00013 -0.00063 -1.03400 D5 1.06507 0.00000 -0.00052 -0.00011 -0.00063 1.06445 D6 -3.12332 0.00000 -0.00058 -0.00014 -0.00072 -3.12404 D7 1.03542 0.00000 -0.00070 -0.00027 -0.00097 1.03445 D8 3.13387 0.00000 -0.00071 -0.00026 -0.00097 3.13290 D9 -1.05452 0.00000 -0.00078 -0.00029 -0.00106 -1.05559 D10 -3.08739 -0.00001 0.00002 -0.00026 -0.00024 -3.08763 D11 -0.98932 -0.00001 -0.00009 -0.00026 -0.00036 -0.98968 D12 1.10130 -0.00001 0.00001 -0.00023 -0.00022 1.10107 D13 1.03816 0.00000 0.00052 -0.00014 0.00038 1.03854 D14 3.13623 0.00000 0.00040 -0.00014 0.00026 3.13649 D15 -1.05634 0.00000 0.00051 -0.00011 0.00040 -1.05594 D16 -1.02318 0.00000 -0.00002 -0.00026 -0.00029 -1.02347 D17 1.07489 0.00000 -0.00014 -0.00027 -0.00041 1.07448 D18 -3.11768 0.00000 -0.00004 -0.00024 -0.00028 -3.11795 D19 2.25372 -0.00001 -0.00779 -0.00229 -0.01007 2.24364 D20 -0.89575 -0.00001 -0.00707 -0.00223 -0.00930 -0.90506 D21 -1.87374 0.00000 -0.00782 -0.00223 -0.01006 -1.88379 D22 1.25998 0.00000 -0.00711 -0.00218 -0.00929 1.25069 D23 0.18948 0.00000 -0.00739 -0.00210 -0.00948 0.18000 D24 -2.95998 0.00000 -0.00667 -0.00204 -0.00872 -2.96870 D25 -3.13176 0.00000 0.00077 0.00020 0.00098 -3.13078 D26 -0.01063 0.00000 0.00066 0.00018 0.00084 -0.00979 D27 0.01826 0.00001 0.00001 0.00015 0.00016 0.01841 D28 3.13938 0.00001 -0.00010 0.00012 0.00002 3.13940 D29 3.10788 0.00000 -0.00071 -0.00010 -0.00080 3.10707 D30 -0.04153 0.00000 0.00000 -0.00004 -0.00004 -0.04157 D31 0.03711 0.00000 -0.00002 -0.00010 -0.00012 0.03699 D32 -3.10980 0.00000 -0.00026 -0.00022 -0.00048 -3.11029 D33 -3.08318 0.00000 0.00009 -0.00007 0.00001 -3.08317 D34 0.05309 0.00000 -0.00016 -0.00019 -0.00034 0.05274 D35 -2.23112 0.00000 0.00152 0.00079 0.00231 -2.22881 D36 0.88759 0.00000 0.00178 0.00085 0.00263 0.89021 D37 0.88823 0.00000 0.00140 0.00076 0.00217 0.89039 D38 -2.27625 0.00000 0.00166 0.00082 0.00248 -2.27377 D39 -0.06526 0.00000 0.00002 -0.00004 -0.00003 -0.06529 D40 3.08116 0.00000 0.00024 0.00006 0.00030 3.08146 D41 -2.34556 0.00000 -0.00025 -0.00017 -0.00042 -2.34597 D42 0.85380 0.00000 -0.00029 -0.00044 -0.00072 0.85308 D43 0.79105 0.00000 -0.00048 -0.00027 -0.00075 0.79030 D44 -2.29278 0.00000 -0.00051 -0.00055 -0.00106 -2.29384 D45 0.04194 0.00001 0.00000 0.00017 0.00017 0.04210 D46 -3.12948 0.00000 -0.00006 0.00022 0.00015 -3.12933 D47 0.01155 -0.00001 -0.00001 -0.00013 -0.00013 0.01142 D48 -3.10031 0.00000 0.00006 -0.00017 -0.00012 -3.10042 D49 -3.03580 0.00000 0.00008 0.00004 0.00013 -3.03568 D50 0.61545 0.00001 0.00022 0.00010 0.00032 0.61577 D51 0.07876 0.00000 0.00003 0.00009 0.00011 0.07887 D52 -2.55318 0.00000 0.00016 0.00014 0.00030 -2.55287 D53 0.92868 -0.00001 0.00000 -0.00057 -0.00057 0.92812 D54 3.01022 0.00000 0.00000 -0.00053 -0.00052 3.00969 D55 -1.15903 -0.00001 0.00001 -0.00059 -0.00057 -1.15960 D56 -2.70921 0.00000 -0.00012 -0.00060 -0.00072 -2.70993 D57 -0.62768 0.00001 -0.00012 -0.00056 -0.00068 -0.62836 D58 1.48626 0.00000 -0.00011 -0.00062 -0.00073 1.48553 D59 -1.36067 -0.00001 -0.00005 -0.00011 -0.00017 -1.36084 D60 0.67132 0.00001 -0.00009 -0.00001 -0.00009 0.67123 D61 2.95294 -0.00001 -0.00005 -0.00010 -0.00015 2.95279 D62 2.28095 -0.00001 0.00007 -0.00006 0.00001 2.28097 D63 -1.97024 0.00001 0.00004 0.00005 0.00008 -1.97015 D64 0.31138 0.00000 0.00007 -0.00004 0.00003 0.31141 D65 -3.09965 0.00001 0.00002 0.00009 0.00011 -3.09954 D66 -1.02761 0.00001 0.00002 0.00007 0.00009 -1.02752 D67 1.09354 0.00001 0.00004 0.00011 0.00015 1.09369 D68 1.14154 0.00000 0.00002 0.00006 0.00008 1.14163 D69 -3.06960 0.00000 0.00003 0.00004 0.00006 -3.06954 D70 -0.94846 0.00000 0.00004 0.00008 0.00012 -0.94833 D71 -1.17004 -0.00001 0.00004 -0.00001 0.00003 -1.17002 D72 0.90199 -0.00001 0.00004 -0.00004 0.00001 0.90200 D73 3.02314 -0.00001 0.00006 0.00001 0.00007 3.02321 D74 -3.10324 0.00000 -0.00002 -0.00013 -0.00015 -3.10339 D75 0.04978 0.00000 -0.00001 -0.00007 -0.00008 0.04970 D76 -0.01756 0.00000 0.00001 0.00014 0.00015 -0.01740 D77 3.13546 0.00000 0.00003 0.00019 0.00022 3.13568 D78 3.08738 0.00000 0.00002 0.00013 0.00015 3.08753 D79 -0.04246 0.00000 0.00007 0.00006 0.00013 -0.04233 D80 0.00319 0.00000 -0.00002 -0.00014 -0.00015 0.00304 D81 -3.12665 0.00000 0.00003 -0.00021 -0.00017 -3.12682 D82 0.01742 0.00000 -0.00001 0.00000 -0.00001 0.01741 D83 -3.12637 0.00000 0.00000 0.00006 0.00006 -3.12631 D84 -3.13566 0.00000 -0.00003 -0.00005 -0.00008 -3.13574 D85 0.00374 0.00000 -0.00002 0.00000 -0.00001 0.00372 D86 -0.00294 0.00000 0.00001 -0.00015 -0.00014 -0.00308 D87 3.13605 0.00000 -0.00003 0.00023 0.00020 3.13625 D88 3.14080 0.00000 0.00000 -0.00021 -0.00020 3.14060 D89 -0.00339 0.00000 -0.00004 0.00018 0.00013 -0.00326 D90 -0.01098 0.00000 -0.00001 0.00015 0.00014 -0.01084 D91 3.13278 0.00000 -0.00002 0.00020 0.00019 3.13297 D92 3.13321 0.00000 0.00003 -0.00023 -0.00020 3.13301 D93 -0.00621 0.00000 0.00003 -0.00018 -0.00015 -0.00636 D94 0.01075 0.00000 0.00002 -0.00001 0.00001 0.01076 D95 3.14066 0.00000 -0.00003 0.00006 0.00003 3.14069 D96 -3.13306 0.00000 0.00002 -0.00006 -0.00004 -3.13310 D97 -0.00314 0.00000 -0.00003 0.00001 -0.00002 -0.00316 D98 3.12146 0.00000 0.00034 0.00006 0.00040 3.12186 D99 -0.02571 0.00000 0.00025 0.00004 0.00029 -0.02542 D100 0.00315 0.00000 0.00007 0.00001 0.00008 0.00324 D101 3.13916 0.00000 -0.00002 -0.00001 -0.00003 3.13914 D102 -2.05278 -0.00001 -0.00073 -0.00050 -0.00123 -2.05401 D103 2.10870 0.00000 -0.00062 -0.00047 -0.00108 2.10762 D104 0.04709 0.00000 -0.00054 -0.00043 -0.00097 0.04612 D105 1.09411 -0.00001 -0.00065 -0.00048 -0.00112 1.09299 D106 -1.02759 0.00000 -0.00053 -0.00045 -0.00098 -1.02857 D107 -3.08920 0.00000 -0.00046 -0.00041 -0.00086 -3.09007 D108 3.08882 0.00000 -0.00010 0.00029 0.00019 3.08902 D109 -1.08844 0.00000 -0.00022 0.00031 0.00010 -1.08834 D110 0.94336 0.00000 -0.00020 0.00031 0.00011 0.94347 D111 -1.13319 0.00000 -0.00015 0.00024 0.00009 -1.13310 D112 0.97273 0.00000 -0.00027 0.00026 -0.00001 0.97273 D113 3.00453 0.00000 -0.00025 0.00026 0.00001 3.00454 D114 1.00193 0.00000 -0.00015 0.00024 0.00009 1.00202 D115 3.10785 0.00000 -0.00027 0.00026 -0.00001 3.10784 D116 -1.14354 0.00000 -0.00025 0.00026 0.00001 -1.14353 D117 3.02411 0.00001 0.00182 0.00007 0.00189 3.02600 D118 0.91702 0.00000 0.00181 0.00007 0.00189 0.91891 D119 -1.21522 0.00000 0.00171 0.00004 0.00176 -1.21346 D120 -1.20533 0.00000 -0.00029 0.00022 -0.00007 -1.20540 D121 2.95492 0.00000 -0.00020 0.00019 -0.00001 2.95491 D122 0.88960 0.00000 -0.00018 0.00018 0.00000 0.88960 D123 2.95936 0.00000 -0.00010 0.00022 0.00012 2.95949 D124 0.83643 0.00000 -0.00001 0.00019 0.00018 0.83661 D125 -1.22890 0.00000 0.00002 0.00017 0.00020 -1.22870 D126 0.94787 0.00000 -0.00017 0.00022 0.00005 0.94792 D127 -1.17507 0.00000 -0.00008 0.00019 0.00012 -1.17496 D128 3.04279 0.00000 -0.00005 0.00018 0.00013 3.04292 D129 -3.13816 0.00000 -0.00002 -0.00005 -0.00008 -3.13824 D130 -1.06388 0.00000 -0.00002 0.00003 0.00000 -1.06387 D131 1.00019 0.00000 -0.00005 0.00001 -0.00004 1.00015 D132 -1.05713 -0.00001 -0.00002 -0.00006 -0.00008 -1.05721 D133 1.01716 0.00000 -0.00002 0.00002 -0.00001 1.01715 D134 3.08123 0.00000 -0.00005 0.00000 -0.00005 3.08117 D135 1.03499 0.00000 -0.00006 -0.00003 -0.00009 1.03491 D136 3.10928 0.00000 -0.00005 0.00004 -0.00001 3.10927 D137 -1.10983 0.00000 -0.00008 0.00003 -0.00006 -1.10989 D138 -3.12695 0.00000 -0.00004 0.00032 0.00029 -3.12666 D139 1.01186 0.00000 -0.00004 0.00035 0.00031 1.01217 D140 -1.06308 0.00000 -0.00008 0.00034 0.00026 -1.06282 D141 -2.81206 0.00000 -0.00026 -0.00032 -0.00057 -2.81263 D142 0.34031 0.00000 -0.00027 -0.00038 -0.00065 0.33967 D143 1.38150 -0.00001 -0.00020 -0.00043 -0.00063 1.38086 D144 -1.74932 -0.00001 -0.00022 -0.00049 -0.00071 -1.75002 D145 -0.62965 0.00000 -0.00015 -0.00036 -0.00051 -0.63015 D146 2.52273 0.00000 -0.00016 -0.00042 -0.00058 2.52215 D147 -3.10793 0.00000 -0.00016 0.00017 0.00001 -3.10792 D148 0.02329 0.00000 -0.00015 0.00022 0.00008 0.02337 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.035259 0.001800 NO RMS Displacement 0.005593 0.001200 NO Predicted change in Energy=-1.381724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.165777 -3.210637 -0.391794 2 6 0 -0.359459 -4.202120 0.768883 3 1 0 -0.103338 -3.744336 1.731041 4 1 0 -1.398649 -4.539203 0.819063 5 1 0 0.285039 -5.077092 0.627391 6 6 0 -0.477608 -3.875062 -1.747783 7 1 0 -0.290182 -3.192920 -2.585234 8 1 0 0.146217 -4.765143 -1.888304 9 1 0 -1.528666 -4.178749 -1.789205 10 6 0 -1.031650 -1.971924 -0.209249 11 6 0 -0.516146 -0.659075 -0.283437 12 6 0 -1.455697 0.382530 -0.076391 13 7 0 -2.737667 0.120042 0.214013 14 6 0 -3.118494 -1.160653 0.226679 15 7 0 -2.328984 -2.215506 0.020160 16 7 0 -4.464571 -1.425043 0.516531 17 6 0 -4.881396 -2.828257 0.671085 18 1 0 -4.227432 -3.296838 1.408088 19 1 0 -5.911125 -2.841759 1.022447 20 1 0 -4.804147 -3.384392 -0.268747 21 16 0 -5.680760 -0.317221 -0.046416 22 6 0 -5.574402 1.046031 1.122108 23 1 0 -6.355869 1.752784 0.832161 24 1 0 -5.762479 0.655241 2.123248 25 1 0 -4.583178 1.487572 1.036453 26 8 0 -5.334847 0.167340 -1.381396 27 8 0 -6.951142 -1.009415 0.185371 28 6 0 -1.125435 1.835072 -0.150517 29 6 0 -1.598632 2.699497 0.848430 30 6 0 -1.350466 4.069130 0.791593 31 6 0 -0.638180 4.570639 -0.291467 32 6 0 -0.168298 3.747241 -1.308286 33 6 0 -0.410213 2.378614 -1.227946 34 1 0 -0.047483 1.730163 -2.017769 35 1 0 0.376734 4.179224 -2.140599 36 9 0 -0.397954 5.895732 -0.359275 37 1 0 -1.699312 4.745075 1.565292 38 1 0 -2.157787 2.288266 1.682913 39 6 0 0.927029 -0.434148 -0.536429 40 6 0 1.744759 0.328087 0.198066 41 6 0 3.211160 0.505992 -0.085973 42 6 0 4.058934 -0.025579 1.086024 43 6 0 5.578716 0.029922 0.894164 44 6 0 6.079052 -0.959935 -0.175285 45 6 0 7.579534 -0.900889 -0.353794 46 8 0 7.979515 -1.435535 -1.525011 47 1 0 8.954747 -1.381730 -1.537625 48 8 0 8.369110 -0.441200 0.451553 49 1 0 5.824965 -1.981890 0.138324 50 1 0 5.604440 -0.799661 -1.149446 51 8 0 6.155455 -0.260140 2.154656 52 1 0 7.120364 -0.208241 2.023103 53 1 0 5.872423 1.048732 0.578601 54 1 0 3.823650 0.562244 1.980766 55 1 0 3.773325 -1.063584 1.298891 56 8 0 3.408555 1.908681 -0.294488 57 1 0 4.360921 2.072976 -0.376284 58 1 0 3.458520 -0.050381 -1.006324 59 1 0 1.369635 0.876112 1.060896 60 1 0 1.350573 -0.961440 -1.392417 61 1 0 0.883250 -2.898245 -0.393097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687533 0.0545001 0.0438190 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4985174174 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 -0.000045 0.000054 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634613 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012827 0.000001623 0.000005719 2 6 0.000003867 0.000005599 -0.000004696 3 1 -0.000001292 0.000000049 0.000002012 4 1 0.000000076 0.000001753 0.000001181 5 1 0.000000001 0.000002078 0.000001581 6 6 0.000006499 -0.000015078 -0.000004971 7 1 0.000002987 0.000006644 0.000000094 8 1 0.000002090 0.000003272 -0.000001014 9 1 -0.000002549 0.000008058 0.000001518 10 6 0.000005702 0.000025299 0.000001911 11 6 0.000018811 -0.000003292 0.000010002 12 6 0.000020070 -0.000018814 -0.000023430 13 7 -0.000004049 -0.000000082 0.000016442 14 6 -0.000012902 0.000017477 -0.000013768 15 7 0.000004153 -0.000012641 0.000000040 16 7 0.000008859 -0.000013639 0.000008413 17 6 0.000002944 0.000003035 -0.000007038 18 1 0.000000118 0.000001192 -0.000000308 19 1 0.000001117 0.000003314 0.000000015 20 1 -0.000000309 0.000002419 0.000000509 21 16 0.000007039 0.000019815 0.000005999 22 6 0.000001730 -0.000002890 -0.000001684 23 1 0.000002436 -0.000002010 -0.000002137 24 1 0.000001364 -0.000000145 -0.000000394 25 1 0.000001011 0.000000070 -0.000000475 26 8 0.000007704 -0.000006938 0.000004405 27 8 -0.000011724 -0.000007029 -0.000018875 28 6 -0.000028588 0.000001184 0.000015599 29 6 0.000014655 0.000004357 -0.000013269 30 6 0.000004459 -0.000005115 0.000009624 31 6 -0.000009774 -0.000010479 -0.000012575 32 6 0.000006695 -0.000000204 -0.000003701 33 6 0.000009530 0.000000763 0.000000677 34 1 0.000000662 0.000000888 -0.000005235 35 1 -0.000000763 -0.000002172 -0.000000006 36 9 0.000001690 0.000002767 -0.000000148 37 1 0.000000886 -0.000004018 0.000000396 38 1 -0.000001837 -0.000002197 0.000000302 39 6 -0.000045574 -0.000001947 -0.000004097 40 6 -0.000001833 -0.000003755 -0.000000069 41 6 0.000004040 -0.000005151 0.000013766 42 6 -0.000000545 -0.000000438 -0.000002929 43 6 -0.000001448 0.000001891 0.000004370 44 6 0.000010361 -0.000005947 0.000006896 45 6 0.000003194 0.000001951 -0.000003034 46 8 -0.000002211 0.000001887 0.000002177 47 1 -0.000007220 -0.000002134 0.000002075 48 8 -0.000005871 -0.000000668 0.000003379 49 1 -0.000006207 0.000004922 0.000003674 50 1 -0.000001422 0.000002387 0.000000799 51 8 -0.000001110 0.000000790 0.000004247 52 1 0.000000334 0.000001346 0.000001312 53 1 -0.000003069 -0.000001561 -0.000000734 54 1 0.000000810 -0.000001799 0.000003595 55 1 -0.000002354 -0.000000048 0.000000623 56 8 -0.000000506 0.000001621 -0.000005990 57 1 0.000000239 0.000001296 -0.000002023 58 1 0.000000878 -0.000001768 0.000000331 59 1 0.000000585 0.000001005 0.000004302 60 1 0.000008386 0.000000355 0.000000615 61 1 0.000000007 0.000000857 -0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045574 RMS 0.000007797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030060 RMS 0.000004719 Search for a local minimum. Step number 38 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -9.79D-08 DEPred=-1.38D-07 R= 7.08D-01 Trust test= 7.08D-01 RLast= 2.46D-02 DXMaxT set to 4.73D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 ITU= -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00148 0.00196 0.00224 0.00233 Eigenvalues --- 0.00243 0.00247 0.00274 0.00289 0.00467 Eigenvalues --- 0.00492 0.00497 0.00545 0.00680 0.00808 Eigenvalues --- 0.01244 0.01307 0.01383 0.01485 0.01557 Eigenvalues --- 0.01649 0.01761 0.01764 0.01765 0.01765 Eigenvalues --- 0.01769 0.01778 0.01818 0.01848 0.01863 Eigenvalues --- 0.02034 0.02148 0.02327 0.02400 0.03129 Eigenvalues --- 0.03261 0.03412 0.03660 0.03925 0.04211 Eigenvalues --- 0.04344 0.04673 0.04703 0.04831 0.04983 Eigenvalues --- 0.05081 0.05158 0.05218 0.05410 0.05455 Eigenvalues --- 0.05461 0.05542 0.05565 0.06105 0.06418 Eigenvalues --- 0.07043 0.07277 0.07457 0.07806 0.08790 Eigenvalues --- 0.08881 0.09269 0.09632 0.12429 0.12961 Eigenvalues --- 0.13856 0.14410 0.15276 0.15629 0.15814 Eigenvalues --- 0.15871 0.15929 0.15950 0.15981 0.15991 Eigenvalues --- 0.16000 0.16004 0.16005 0.16010 0.16022 Eigenvalues --- 0.16030 0.16049 0.16077 0.16118 0.16175 Eigenvalues --- 0.16467 0.16559 0.16924 0.17273 0.17534 Eigenvalues --- 0.18181 0.18836 0.19651 0.19978 0.21645 Eigenvalues --- 0.21825 0.22013 0.22680 0.22998 0.23061 Eigenvalues --- 0.23699 0.24175 0.24249 0.24451 0.24844 Eigenvalues --- 0.24982 0.25008 0.25196 0.25455 0.25800 Eigenvalues --- 0.26574 0.26872 0.27444 0.27670 0.28210 Eigenvalues --- 0.28220 0.28360 0.28436 0.28542 0.28688 Eigenvalues --- 0.28718 0.28999 0.29217 0.30283 0.30901 Eigenvalues --- 0.32055 0.32343 0.32735 0.33107 0.33523 Eigenvalues --- 0.33997 0.34165 0.34533 0.34611 0.34669 Eigenvalues --- 0.34711 0.34777 0.34789 0.34801 0.34802 Eigenvalues --- 0.34810 0.34812 0.34812 0.34813 0.34815 Eigenvalues --- 0.34816 0.34817 0.34820 0.34822 0.34830 Eigenvalues --- 0.34852 0.34890 0.34918 0.35107 0.35168 Eigenvalues --- 0.35564 0.36170 0.38305 0.38692 0.39811 Eigenvalues --- 0.39871 0.40386 0.41054 0.41102 0.41506 Eigenvalues --- 0.41758 0.41849 0.41870 0.41950 0.42955 Eigenvalues --- 0.44475 0.47228 0.49179 0.50613 0.56091 Eigenvalues --- 0.64905 0.75811 Eigenvalue 1 is 7.68D-05 Eigenvector: D21 D19 D23 D22 D20 1 0.42897 0.42605 0.40380 0.38429 0.38137 D24 D36 D38 D35 D37 1 0.35912 -0.07563 -0.06891 -0.06432 -0.05760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.36342930D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99485 0.35272 -0.32138 0.03067 -0.05686 Iteration 1 RMS(Cart)= 0.00397749 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90780 0.00000 0.00010 0.00004 0.00014 2.90794 R2 2.91374 -0.00001 -0.00008 -0.00007 -0.00014 2.91359 R3 2.87678 0.00000 -0.00004 0.00000 -0.00004 2.87674 R4 2.06841 0.00000 -0.00002 -0.00001 -0.00003 2.06838 R5 2.07088 0.00000 0.00001 0.00000 0.00001 2.07089 R6 2.06669 0.00000 0.00004 0.00001 0.00005 2.06674 R7 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R8 2.07162 0.00000 -0.00002 0.00001 -0.00001 2.07160 R9 2.07108 0.00000 0.00000 -0.00001 -0.00001 2.07107 R10 2.06894 0.00000 -0.00004 0.00000 -0.00004 2.06890 R11 2.66901 -0.00001 -0.00008 -0.00004 -0.00012 2.66890 R12 2.53184 -0.00001 0.00008 0.00000 0.00008 2.53192 R13 2.67953 0.00001 0.00007 0.00002 0.00010 2.67962 R14 2.80123 0.00002 0.00005 0.00007 0.00012 2.80135 R15 2.53299 0.00001 -0.00005 0.00002 -0.00004 2.53296 R16 2.81845 0.00000 -0.00001 -0.00001 -0.00003 2.81842 R17 2.52501 -0.00001 0.00005 0.00000 0.00004 2.52505 R18 2.52028 0.00000 -0.00007 -0.00001 -0.00008 2.52021 R19 2.64955 0.00001 -0.00002 0.00005 0.00003 2.64959 R20 2.78158 0.00000 0.00002 -0.00002 0.00000 2.78158 R21 3.28579 0.00000 0.00001 0.00003 0.00004 3.28582 R22 2.06180 0.00000 0.00000 0.00000 0.00000 2.06181 R23 2.05623 0.00000 -0.00001 0.00000 -0.00001 2.05622 R24 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R25 3.39899 0.00000 0.00000 0.00000 0.00000 3.39900 R26 2.76225 -0.00001 -0.00001 -0.00001 -0.00001 2.76224 R27 2.76877 -0.00002 0.00000 -0.00005 -0.00005 2.76872 R28 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R29 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05696 0.00000 0.00000 0.00000 0.00000 2.05695 R31 2.65171 0.00001 0.00000 0.00004 0.00003 2.65175 R32 2.65090 0.00000 0.00001 -0.00001 0.00000 2.65090 R33 2.63257 -0.00001 0.00000 -0.00002 -0.00001 2.63255 R34 2.05114 0.00000 0.00000 0.00000 0.00000 2.05113 R35 2.62657 0.00001 -0.00001 0.00002 0.00001 2.62658 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62712 0.00000 0.00001 -0.00001 0.00000 2.62712 R38 2.54810 0.00000 0.00000 -0.00001 0.00000 2.54810 R39 2.63081 0.00000 -0.00001 0.00001 0.00000 2.63081 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04918 0.00000 0.00000 0.00000 -0.00001 2.04918 R42 2.52769 0.00000 -0.00001 -0.00001 -0.00002 2.52768 R43 2.06157 -0.00001 0.00002 -0.00003 -0.00001 2.06156 R44 2.84255 -0.00001 0.00000 -0.00004 -0.00003 2.84252 R45 2.05757 0.00000 0.00001 0.00000 0.00000 2.05757 R46 2.91218 0.00000 0.00000 -0.00001 -0.00002 2.91216 R47 2.70566 0.00001 0.00006 0.00002 0.00008 2.70574 R48 2.08537 0.00000 -0.00002 0.00000 -0.00001 2.08536 R49 2.89667 0.00000 -0.00003 0.00000 -0.00003 2.89664 R50 2.07135 0.00000 -0.00001 0.00001 0.00000 2.07135 R51 2.07383 0.00000 0.00001 0.00000 0.00000 2.07383 R52 2.91157 0.00000 -0.00003 0.00000 -0.00003 2.91154 R53 2.67622 0.00000 0.00003 -0.00001 0.00003 2.67624 R54 2.09053 0.00000 -0.00003 0.00002 -0.00001 2.09053 R55 2.85767 0.00001 0.00000 0.00002 0.00002 2.85769 R56 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 R57 2.07003 0.00000 0.00001 0.00000 0.00001 2.07005 R58 2.54768 0.00001 0.00002 0.00000 0.00002 2.54770 R59 2.30153 0.00000 -0.00001 0.00000 0.00000 2.30153 R60 1.84588 0.00001 0.00000 0.00001 0.00001 1.84589 R61 1.84289 0.00000 -0.00001 0.00000 -0.00001 1.84289 R62 1.83282 0.00000 0.00000 0.00000 0.00000 1.83283 A1 1.93933 0.00000 0.00006 0.00003 0.00010 1.93943 A2 1.94149 -0.00001 -0.00045 -0.00021 -0.00066 1.94083 A3 1.88119 0.00000 -0.00006 -0.00003 -0.00009 1.88110 A4 1.91884 0.00000 0.00029 0.00014 0.00042 1.91927 A5 1.89206 0.00000 0.00004 0.00004 0.00008 1.89214 A6 1.88918 0.00000 0.00013 0.00003 0.00016 1.88934 A7 1.94302 0.00000 -0.00001 0.00002 0.00002 1.94304 A8 1.93137 0.00000 -0.00010 -0.00003 -0.00013 1.93125 A9 1.92095 0.00000 0.00008 0.00001 0.00009 1.92104 A10 1.88657 0.00000 0.00005 0.00002 0.00007 1.88664 A11 1.88540 0.00000 0.00000 -0.00001 -0.00001 1.88539 A12 1.89511 0.00000 -0.00002 -0.00001 -0.00004 1.89507 A13 1.94884 0.00000 -0.00009 -0.00002 -0.00012 1.94873 A14 1.92582 0.00000 -0.00006 -0.00002 -0.00008 1.92574 A15 1.92512 0.00001 0.00004 0.00006 0.00010 1.92522 A16 1.88608 0.00000 0.00002 0.00001 0.00003 1.88612 A17 1.88371 -0.00001 0.00003 -0.00004 -0.00001 1.88370 A18 1.89264 0.00000 0.00007 0.00001 0.00007 1.89271 A19 2.14416 -0.00002 0.00026 0.00001 0.00027 2.14443 A20 2.00794 0.00001 -0.00024 -0.00005 -0.00029 2.00765 A21 2.13106 0.00001 -0.00002 0.00004 0.00002 2.13109 A22 2.01895 0.00000 0.00001 -0.00001 0.00000 2.01895 A23 2.10059 -0.00001 0.00014 0.00000 0.00014 2.10073 A24 2.16345 0.00001 -0.00015 0.00000 -0.00015 2.16330 A25 2.11942 -0.00001 0.00000 -0.00003 -0.00002 2.11939 A26 2.16692 0.00001 -0.00003 0.00003 -0.00001 2.16691 A27 1.99684 0.00000 0.00003 0.00000 0.00003 1.99687 A28 2.05143 0.00001 0.00000 0.00003 0.00003 2.05145 A29 2.19926 0.00000 0.00000 -0.00001 -0.00001 2.19925 A30 2.04466 0.00000 -0.00004 0.00001 -0.00004 2.04462 A31 2.03890 0.00000 0.00004 0.00000 0.00004 2.03895 A32 2.04422 -0.00001 0.00001 -0.00002 0.00000 2.04422 A33 2.06387 0.00000 -0.00003 -0.00001 -0.00004 2.06384 A34 2.07652 0.00000 -0.00002 -0.00003 -0.00004 2.07648 A35 2.03008 -0.00001 -0.00001 -0.00004 -0.00005 2.03003 A36 1.88663 0.00000 -0.00001 0.00003 0.00001 1.88665 A37 1.88990 0.00000 0.00000 -0.00001 -0.00001 1.88990 A38 1.95427 0.00000 0.00000 -0.00001 0.00000 1.95427 A39 1.92173 0.00000 0.00000 0.00000 0.00001 1.92174 A40 1.89592 0.00000 0.00000 -0.00001 -0.00001 1.89592 A41 1.91525 0.00000 0.00000 -0.00001 0.00000 1.91524 A42 1.80411 0.00000 0.00001 -0.00003 -0.00001 1.80410 A43 1.91918 0.00000 -0.00001 0.00001 0.00000 1.91918 A44 1.82786 0.00000 0.00000 -0.00001 -0.00001 1.82785 A45 1.90507 0.00000 -0.00001 0.00003 0.00002 1.90509 A46 1.88238 0.00000 0.00001 -0.00001 -0.00001 1.88237 A47 2.10166 0.00000 0.00000 0.00000 0.00001 2.10167 A48 1.84992 0.00000 0.00000 0.00001 0.00000 1.84993 A49 1.89069 0.00000 0.00001 -0.00001 0.00001 1.89069 A50 1.88617 0.00000 0.00000 -0.00001 -0.00001 1.88616 A51 1.93032 0.00000 0.00000 0.00000 -0.00001 1.93032 A52 1.94762 0.00000 -0.00001 0.00001 0.00000 1.94762 A53 1.95463 0.00000 0.00000 0.00001 0.00001 1.95464 A54 2.08277 -0.00001 -0.00004 -0.00004 -0.00008 2.08269 A55 2.12755 0.00002 0.00004 0.00008 0.00012 2.12767 A56 2.07147 -0.00001 -0.00001 -0.00003 -0.00004 2.07143 A57 2.11360 0.00000 0.00001 0.00002 0.00003 2.11363 A58 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 A59 2.08935 0.00000 -0.00001 0.00000 0.00000 2.08935 A60 2.06897 0.00000 -0.00001 0.00000 -0.00001 2.06897 A61 2.12485 0.00000 0.00001 -0.00001 -0.00001 2.12484 A62 2.08937 0.00000 0.00000 0.00001 0.00001 2.08938 A63 2.12873 0.00000 0.00000 -0.00002 -0.00002 2.12872 A64 2.07724 0.00000 0.00001 0.00001 0.00002 2.07725 A65 2.07721 0.00000 -0.00001 0.00001 0.00000 2.07721 A66 2.07296 0.00000 0.00000 0.00001 0.00002 2.07298 A67 2.08888 0.00000 -0.00002 0.00001 -0.00001 2.08887 A68 2.12134 0.00000 0.00002 -0.00003 -0.00001 2.12133 A69 2.11045 0.00000 0.00000 0.00001 0.00001 2.11046 A70 2.09240 0.00000 0.00000 0.00003 0.00003 2.09243 A71 2.08028 -0.00001 0.00000 -0.00004 -0.00004 2.08024 A72 2.19930 -0.00003 -0.00006 -0.00014 -0.00020 2.19910 A73 2.02478 0.00001 0.00006 0.00005 0.00011 2.02490 A74 2.05889 0.00002 0.00001 0.00009 0.00009 2.05898 A75 2.16480 0.00001 -0.00003 0.00006 0.00003 2.16483 A76 2.10754 -0.00001 -0.00006 -0.00005 -0.00011 2.10743 A77 2.01083 0.00000 0.00009 -0.00002 0.00007 2.01091 A78 1.93039 0.00000 0.00005 -0.00001 0.00004 1.93043 A79 1.85227 0.00000 -0.00001 -0.00003 -0.00003 1.85223 A80 1.89270 0.00000 -0.00003 0.00000 -0.00004 1.89266 A81 1.95287 0.00000 -0.00008 0.00005 -0.00003 1.95284 A82 1.91458 0.00000 0.00009 -0.00001 0.00008 1.91466 A83 1.91938 0.00000 -0.00001 0.00000 -0.00002 1.91936 A84 2.02390 0.00000 -0.00004 0.00003 -0.00001 2.02388 A85 1.89413 0.00000 -0.00008 0.00005 -0.00004 1.89409 A86 1.90774 0.00000 0.00006 -0.00004 0.00003 1.90777 A87 1.87086 0.00000 0.00001 0.00002 0.00003 1.87089 A88 1.89290 0.00000 0.00004 -0.00005 -0.00001 1.89288 A89 1.86821 0.00000 0.00002 -0.00001 0.00000 1.86821 A90 1.96664 0.00000 0.00002 -0.00003 -0.00001 1.96663 A91 1.85975 0.00000 0.00002 -0.00002 0.00000 1.85976 A92 1.90952 0.00000 -0.00003 0.00005 0.00002 1.90954 A93 1.93261 0.00000 -0.00007 0.00005 -0.00002 1.93259 A94 1.88331 0.00000 0.00006 -0.00004 0.00002 1.88333 A95 1.91176 0.00000 -0.00001 0.00000 -0.00002 1.91174 A96 1.95959 0.00000 0.00001 0.00001 0.00002 1.95961 A97 1.90110 0.00000 -0.00003 0.00007 0.00004 1.90114 A98 1.96339 0.00000 0.00006 -0.00005 0.00001 1.96339 A99 1.87492 0.00000 0.00002 -0.00001 0.00001 1.87493 A100 1.89570 0.00000 -0.00002 -0.00001 -0.00003 1.89567 A101 1.86473 0.00000 -0.00003 -0.00002 -0.00004 1.86468 A102 1.96216 0.00000 -0.00001 -0.00001 -0.00001 1.96214 A103 2.18946 0.00000 0.00001 0.00001 0.00002 2.18949 A104 2.13151 0.00000 -0.00001 -0.00001 -0.00001 2.13150 A105 1.86041 0.00001 0.00001 0.00001 0.00002 1.86043 A106 1.84624 0.00000 -0.00003 0.00002 -0.00002 1.84622 A107 1.88979 0.00001 -0.00004 0.00005 0.00001 1.88980 D1 3.10517 0.00000 -0.00040 -0.00028 -0.00067 3.10449 D2 -1.07957 0.00000 -0.00040 -0.00026 -0.00066 -1.08023 D3 1.01512 0.00000 -0.00044 -0.00028 -0.00073 1.01440 D4 -1.03400 0.00000 -0.00030 -0.00022 -0.00052 -1.03452 D5 1.06445 0.00000 -0.00031 -0.00020 -0.00051 1.06394 D6 -3.12404 0.00000 -0.00035 -0.00023 -0.00058 -3.12462 D7 1.03445 0.00000 -0.00044 -0.00033 -0.00076 1.03369 D8 3.13290 0.00000 -0.00045 -0.00031 -0.00075 3.13215 D9 -1.05559 0.00000 -0.00049 -0.00033 -0.00082 -1.05641 D10 -3.08763 0.00000 -0.00003 -0.00018 -0.00022 -3.08784 D11 -0.98968 0.00000 -0.00011 -0.00019 -0.00030 -0.98998 D12 1.10107 0.00000 -0.00004 -0.00016 -0.00020 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0.00000 -0.00010 -0.00003 -0.00014 -3.03581 D50 0.61577 0.00000 0.00001 0.00014 0.00015 0.61591 D51 0.07887 -0.00001 -0.00017 -0.00015 -0.00031 0.07856 D52 -2.55287 0.00000 -0.00005 0.00002 -0.00003 -2.55290 D53 0.92812 0.00000 0.00010 0.00035 0.00045 0.92857 D54 3.00969 0.00000 0.00010 0.00037 0.00046 3.01016 D55 -1.15960 0.00000 0.00010 0.00035 0.00045 -1.15915 D56 -2.70993 0.00000 -0.00002 0.00019 0.00018 -2.70976 D57 -0.62836 0.00000 -0.00002 0.00021 0.00019 -0.62817 D58 1.48553 0.00000 -0.00001 0.00019 0.00018 1.48571 D59 -1.36084 0.00000 0.00004 -0.00018 -0.00014 -1.36098 D60 0.67123 0.00000 0.00004 -0.00016 -0.00013 0.67110 D61 2.95279 0.00000 0.00003 -0.00016 -0.00012 2.95267 D62 2.28097 0.00000 0.00016 -0.00003 0.00013 2.28110 D63 -1.97015 0.00000 0.00015 -0.00001 0.00015 -1.97001 D64 0.31141 0.00000 0.00015 0.00000 0.00015 0.31156 D65 -3.09954 0.00000 0.00000 0.00005 0.00005 -3.09949 D66 -1.02752 0.00000 0.00000 0.00004 0.00004 -1.02748 D67 1.09369 0.00000 0.00001 0.00004 0.00005 1.09374 D68 1.14163 0.00000 0.00001 0.00004 0.00004 1.14167 D69 -3.06954 0.00000 0.00001 0.00003 0.00004 -3.06950 D70 -0.94833 0.00000 0.00002 0.00003 0.00005 -0.94828 D71 -1.17002 0.00000 0.00001 0.00002 0.00003 -1.16999 D72 0.90200 0.00000 0.00001 0.00001 0.00002 0.90202 D73 3.02321 0.00000 0.00002 0.00001 0.00003 3.02324 D74 -3.10339 0.00000 -0.00002 -0.00006 -0.00007 -3.10347 D75 0.04970 0.00000 0.00001 -0.00003 -0.00002 0.04968 D76 -0.01740 0.00000 -0.00005 0.00000 -0.00005 -0.01745 D77 3.13568 0.00000 -0.00002 0.00003 0.00001 3.13569 D78 3.08753 0.00000 0.00002 0.00004 0.00006 3.08758 D79 -0.04233 0.00000 0.00002 0.00005 0.00007 -0.04226 D80 0.00304 0.00000 0.00005 -0.00001 0.00004 0.00307 D81 -3.12682 0.00000 0.00005 0.00000 0.00005 -3.12677 D82 0.01741 0.00000 0.00001 0.00000 0.00001 0.01742 D83 -3.12631 0.00000 0.00003 -0.00001 0.00001 -3.12630 D84 -3.13574 0.00000 -0.00002 -0.00003 -0.00005 -3.13579 D85 0.00372 0.00000 0.00000 -0.00004 -0.00005 0.00368 D86 -0.00308 0.00000 0.00002 0.00003 0.00004 -0.00304 D87 3.13625 0.00000 -0.00002 -0.00012 -0.00014 3.13611 D88 3.14060 0.00000 0.00000 0.00004 0.00004 3.14064 D89 -0.00326 0.00000 -0.00003 -0.00011 -0.00014 -0.00340 D90 -0.01084 0.00000 -0.00001 -0.00004 -0.00006 -0.01090 D91 3.13297 0.00000 -0.00002 -0.00004 -0.00006 3.13291 D92 3.13301 0.00000 0.00003 0.00010 0.00013 3.13314 D93 -0.00636 0.00000 0.00002 0.00011 0.00013 -0.00623 D94 0.01076 0.00000 -0.00002 0.00003 0.00001 0.01077 D95 3.14069 0.00000 -0.00002 0.00003 0.00000 3.14070 D96 -3.13310 0.00000 -0.00002 0.00003 0.00001 -3.13308 D97 -0.00316 0.00000 -0.00002 0.00002 0.00000 -0.00316 D98 3.12186 0.00000 0.00021 0.00007 0.00028 3.12214 D99 -0.02542 0.00000 0.00014 0.00000 0.00014 -0.02529 D100 0.00324 0.00000 0.00007 0.00003 0.00010 0.00334 D101 3.13914 0.00000 0.00001 -0.00005 -0.00004 3.13910 D102 -2.05401 0.00000 -0.00028 -0.00048 -0.00077 -2.05477 D103 2.10762 0.00000 -0.00021 -0.00052 -0.00073 2.10688 D104 0.04612 0.00000 -0.00017 -0.00050 -0.00067 0.04544 D105 1.09299 0.00000 -0.00022 -0.00041 -0.00063 1.09236 D106 -1.02857 0.00000 -0.00015 -0.00045 -0.00060 -1.02917 D107 -3.09007 0.00000 -0.00011 -0.00043 -0.00054 -3.09061 D108 3.08902 0.00000 0.00004 -0.00016 -0.00012 3.08890 D109 -1.08834 0.00000 -0.00003 -0.00008 -0.00011 -1.08845 D110 0.94347 0.00000 -0.00003 -0.00009 -0.00011 0.94336 D111 -1.13310 0.00000 0.00002 -0.00017 -0.00016 -1.13326 D112 0.97273 0.00000 -0.00006 -0.00009 -0.00015 0.97258 D113 3.00454 0.00000 -0.00006 -0.00009 -0.00015 3.00439 D114 1.00202 0.00000 0.00000 -0.00015 -0.00014 1.00187 D115 3.10784 0.00000 -0.00007 -0.00006 -0.00014 3.10771 D116 -1.14353 0.00000 -0.00007 -0.00007 -0.00014 -1.14367 D117 3.02600 0.00000 0.00109 -0.00035 0.00074 3.02674 D118 0.91891 0.00000 0.00108 -0.00035 0.00073 0.91964 D119 -1.21346 0.00000 0.00103 -0.00037 0.00067 -1.21280 D120 -1.20540 0.00000 -0.00022 0.00025 0.00003 -1.20537 D121 2.95491 0.00000 -0.00017 0.00022 0.00005 2.95497 D122 0.88960 0.00000 -0.00015 0.00021 0.00006 0.88966 D123 2.95949 0.00000 -0.00010 0.00015 0.00006 2.95954 D124 0.83661 0.00000 -0.00004 0.00012 0.00008 0.83669 D125 -1.22870 0.00000 -0.00002 0.00011 0.00009 -1.22861 D126 0.94792 0.00000 -0.00014 0.00018 0.00004 0.94796 D127 -1.17496 0.00000 -0.00009 0.00015 0.00007 -1.17489 D128 3.04292 0.00000 -0.00007 0.00014 0.00007 3.04299 D129 -3.13824 0.00000 -0.00002 0.00011 0.00009 -3.13815 D130 -1.06387 0.00000 -0.00001 0.00015 0.00014 -1.06373 D131 1.00015 0.00000 -0.00003 0.00015 0.00011 1.00026 D132 -1.05721 0.00000 -0.00002 0.00010 0.00008 -1.05714 D133 1.01715 0.00000 -0.00002 0.00014 0.00013 1.01728 D134 3.08117 0.00000 -0.00004 0.00014 0.00010 3.08128 D135 1.03491 0.00000 -0.00003 0.00009 0.00006 1.03497 D136 3.10927 0.00000 -0.00003 0.00014 0.00011 3.10938 D137 -1.10989 0.00000 -0.00005 0.00013 0.00008 -1.10981 D138 -3.12666 0.00000 0.00006 0.00011 0.00017 -3.12649 D139 1.01217 0.00000 0.00006 0.00013 0.00019 1.01236 D140 -1.06282 0.00000 0.00003 0.00015 0.00018 -1.06264 D141 -2.81263 0.00000 -0.00011 -0.00016 -0.00027 -2.81290 D142 0.33967 0.00000 -0.00009 -0.00015 -0.00024 0.33943 D143 1.38086 0.00000 -0.00009 -0.00024 -0.00034 1.38053 D144 -1.75002 0.00000 -0.00007 -0.00024 -0.00030 -1.75033 D145 -0.63015 0.00000 -0.00005 -0.00022 -0.00027 -0.63043 D146 2.52215 0.00000 -0.00003 -0.00021 -0.00024 2.52190 D147 -3.10792 0.00000 -0.00006 0.00010 0.00004 -3.10788 D148 0.02337 0.00000 -0.00008 0.00010 0.00001 0.02338 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.025560 0.001800 NO RMS Displacement 0.003978 0.001200 NO Predicted change in Energy=-6.724383D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166163 -3.210814 -0.391744 2 6 0 -0.353859 -4.196611 0.774842 3 1 0 -0.092627 -3.734164 1.733397 4 1 0 -1.392863 -4.533234 0.832025 5 1 0 0.289704 -5.072423 0.634310 6 6 0 -0.484232 -3.881946 -1.742885 7 1 0 -0.301262 -3.203685 -2.584454 8 1 0 0.139501 -4.772288 -1.882107 9 1 0 -1.535277 -4.186421 -1.777794 10 6 0 -1.031811 -1.971816 -0.210233 11 6 0 -0.516237 -0.659052 -0.284267 12 6 0 -1.455708 0.382627 -0.076883 13 7 0 -2.737698 0.120159 0.213360 14 6 0 -3.118626 -1.160532 0.225811 15 7 0 -2.329174 -2.215376 0.019289 16 7 0 -4.464739 -1.424828 0.515669 17 6 0 -4.881697 -2.828048 0.669815 18 1 0 -4.228035 -3.296814 1.406971 19 1 0 -5.911558 -2.841550 1.020783 20 1 0 -4.804132 -3.384012 -0.270094 21 16 0 -5.680807 -0.316838 -0.047274 22 6 0 -5.574458 1.046250 1.121442 23 1 0 -6.355872 1.753082 0.831547 24 1 0 -5.762620 0.655338 2.122519 25 1 0 -4.583210 1.487753 1.035900 26 8 0 -5.334733 0.167849 -1.382159 27 8 0 -6.951231 -1.008964 0.184317 28 6 0 -1.125283 1.835141 -0.150546 29 6 0 -1.598748 2.699286 0.848541 30 6 0 -1.350435 4.068910 0.792299 31 6 0 -0.637719 4.570747 -0.290335 32 6 0 -0.167614 3.747664 -1.307304 33 6 0 -0.409676 2.379029 -1.227544 34 1 0 -0.046748 1.730873 -2.017514 35 1 0 0.377709 4.179894 -2.139298 36 9 0 -0.397470 5.895858 -0.357678 37 1 0 -1.699489 4.744596 1.566130 38 1 0 -2.158193 2.287797 1.682700 39 6 0 0.926981 -0.433975 -0.537244 40 6 0 1.744779 0.327100 0.198359 41 6 0 3.211088 0.505669 -0.085645 42 6 0 4.059159 -0.026764 1.085733 43 6 0 5.578881 0.029211 0.893647 44 6 0 6.079198 -0.959568 -0.176786 45 6 0 7.579658 -0.900186 -0.355460 46 8 0 7.979542 -1.433998 -1.527101 47 1 0 8.954773 -1.380095 -1.539826 48 8 0 8.369302 -0.440955 0.450081 49 1 0 5.825257 -1.981860 0.135837 50 1 0 5.604456 -0.798428 -1.150748 51 8 0 6.155916 -0.261918 2.153772 52 1 0 7.120782 -0.209552 2.022108 53 1 0 5.872352 1.048364 0.578990 54 1 0 3.823881 0.560240 1.981014 55 1 0 3.773814 -1.065017 1.297750 56 8 0 3.408049 1.908662 -0.292803 57 1 0 4.360316 2.073237 -0.375211 58 1 0 3.458451 -0.049696 -1.006597 59 1 0 1.369643 0.873689 1.062098 60 1 0 1.350329 -0.959889 -1.394170 61 1 0 0.882707 -2.898038 -0.399532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687621 0.0544992 0.0438176 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4975053645 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000034 0.000016 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634612 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012494 0.000009275 -0.000001608 2 6 0.000003296 0.000000887 -0.000001450 3 1 -0.000002569 0.000001219 0.000002536 4 1 -0.000001009 0.000001477 -0.000000344 5 1 -0.000002031 0.000002064 0.000002126 6 6 0.000004989 -0.000013672 -0.000002082 7 1 0.000002382 0.000003878 0.000001902 8 1 -0.000000475 0.000004215 0.000000661 9 1 -0.000002443 0.000006057 0.000000853 10 6 0.000013497 0.000013824 0.000016257 11 6 0.000014616 -0.000000919 -0.000012588 12 6 -0.000010031 -0.000006274 -0.000005373 13 7 0.000002155 -0.000000664 0.000013605 14 6 0.000009220 0.000006422 -0.000020073 15 7 -0.000005721 -0.000007423 -0.000002669 16 7 -0.000002029 -0.000005242 0.000005443 17 6 -0.000000374 0.000001692 -0.000006789 18 1 0.000000255 0.000001475 0.000000067 19 1 0.000002825 0.000000931 0.000000313 20 1 0.000000272 0.000001624 0.000000022 21 16 -0.000003412 0.000002121 -0.000012605 22 6 0.000000696 -0.000001568 -0.000001994 23 1 0.000001767 -0.000001648 -0.000002051 24 1 0.000000250 -0.000000490 -0.000000240 25 1 0.000001286 -0.000001012 -0.000001737 26 8 0.000003776 -0.000000349 0.000000418 27 8 0.000005440 0.000004649 0.000005429 28 6 -0.000008170 0.000001704 0.000002748 29 6 0.000006061 -0.000002462 -0.000010515 30 6 0.000000620 -0.000004821 0.000005710 31 6 -0.000006072 0.000004047 -0.000002240 32 6 0.000007573 -0.000001651 -0.000006679 33 6 0.000006066 -0.000005372 0.000003742 34 1 -0.000000464 -0.000000265 -0.000002084 35 1 -0.000000715 -0.000001865 0.000000235 36 9 0.000001135 -0.000004923 -0.000002155 37 1 0.000000801 -0.000003135 -0.000000063 38 1 -0.000000669 -0.000001369 0.000000047 39 6 -0.000018108 -0.000000091 0.000000470 40 6 0.000003034 0.000002964 0.000008897 41 6 0.000006512 0.000001187 -0.000005169 42 6 -0.000000714 0.000005708 -0.000000986 43 6 0.000000121 -0.000007970 -0.000000527 44 6 -0.000001711 -0.000001494 0.000005927 45 6 -0.000002449 -0.000002171 0.000000108 46 8 -0.000001487 0.000000875 0.000000611 47 1 -0.000000368 0.000000796 0.000003965 48 8 -0.000002893 0.000002655 0.000003816 49 1 -0.000005578 0.000001978 0.000002855 50 1 0.000000115 -0.000000314 -0.000000699 51 8 -0.000000409 0.000005564 0.000003479 52 1 -0.000000527 -0.000001069 0.000002432 53 1 -0.000001579 0.000001642 0.000000809 54 1 -0.000000889 -0.000003267 0.000003026 55 1 -0.000002165 0.000000576 0.000001603 56 8 -0.000003962 -0.000002045 0.000007193 57 1 0.000000428 -0.000002080 0.000000188 58 1 -0.000002362 -0.000004386 -0.000000385 59 1 0.000000089 -0.000001889 -0.000001574 60 1 0.000004316 0.000000584 0.000000771 61 1 0.000000284 -0.000000190 -0.000003584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020073 RMS 0.000004984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019373 RMS 0.000003194 Search for a local minimum. Step number 39 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 1.22D-08 DEPred=-6.72D-08 R=-1.81D-01 Trust test=-1.81D-01 RLast= 1.74D-02 DXMaxT set to 2.37D-01 ITU= -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 ITU= 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00145 0.00193 0.00225 0.00232 Eigenvalues --- 0.00243 0.00261 0.00271 0.00287 0.00472 Eigenvalues --- 0.00492 0.00496 0.00542 0.00683 0.00814 Eigenvalues --- 0.01248 0.01307 0.01386 0.01495 0.01557 Eigenvalues --- 0.01653 0.01761 0.01764 0.01765 0.01765 Eigenvalues --- 0.01768 0.01777 0.01833 0.01846 0.01863 Eigenvalues --- 0.02036 0.02256 0.02348 0.02612 0.03103 Eigenvalues --- 0.03299 0.03475 0.03675 0.03950 0.04216 Eigenvalues --- 0.04331 0.04693 0.04805 0.04868 0.04980 Eigenvalues --- 0.05089 0.05167 0.05216 0.05409 0.05452 Eigenvalues --- 0.05467 0.05537 0.05565 0.06108 0.06419 Eigenvalues --- 0.07042 0.07276 0.07455 0.07987 0.08796 Eigenvalues --- 0.08873 0.09247 0.09682 0.12491 0.12946 Eigenvalues --- 0.13929 0.14452 0.15230 0.15613 0.15809 Eigenvalues --- 0.15877 0.15929 0.15946 0.15976 0.15989 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16014 Eigenvalues --- 0.16026 0.16052 0.16071 0.16114 0.16217 Eigenvalues --- 0.16453 0.16591 0.16939 0.17334 0.17531 Eigenvalues --- 0.18189 0.19191 0.19654 0.20087 0.21718 Eigenvalues --- 0.21942 0.22028 0.22480 0.22985 0.23101 Eigenvalues --- 0.24008 0.24138 0.24281 0.24377 0.24793 Eigenvalues --- 0.24977 0.25039 0.25171 0.25370 0.25865 Eigenvalues --- 0.26332 0.26878 0.27323 0.27639 0.28202 Eigenvalues --- 0.28280 0.28344 0.28436 0.28579 0.28678 Eigenvalues --- 0.28702 0.29021 0.29685 0.30325 0.31189 Eigenvalues --- 0.32273 0.32382 0.32759 0.33184 0.33858 Eigenvalues --- 0.34019 0.34353 0.34601 0.34640 0.34660 Eigenvalues --- 0.34709 0.34782 0.34790 0.34801 0.34806 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34815 Eigenvalues --- 0.34817 0.34819 0.34822 0.34825 0.34843 Eigenvalues --- 0.34877 0.34888 0.34941 0.35115 0.35163 Eigenvalues --- 0.35450 0.37566 0.38323 0.38700 0.39798 Eigenvalues --- 0.39957 0.40289 0.40797 0.41082 0.41625 Eigenvalues --- 0.41691 0.41818 0.41860 0.42012 0.43166 Eigenvalues --- 0.44909 0.48746 0.50257 0.51303 0.57543 Eigenvalues --- 0.65084 0.75932 Eigenvalue 1 is 1.83D-05 Eigenvector: D21 D19 D23 D22 D20 1 0.42827 0.42585 0.40271 0.38316 0.38073 D24 D36 D38 D35 D37 1 0.35759 -0.08085 -0.07295 -0.06985 -0.06196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-6.01404065D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98171 0.12791 0.11390 -0.06757 -0.15596 Iteration 1 RMS(Cart)= 0.00500092 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90794 0.00000 0.00011 0.00008 0.00019 2.90812 R2 2.91359 -0.00001 -0.00008 -0.00010 -0.00018 2.91341 R3 2.87674 0.00001 -0.00004 0.00001 -0.00002 2.87671 R4 2.06838 0.00000 -0.00002 -0.00001 -0.00004 2.06834 R5 2.07089 0.00000 0.00001 0.00000 0.00001 2.07090 R6 2.06674 0.00000 0.00004 0.00002 0.00006 2.06680 R7 2.07093 0.00000 -0.00001 0.00000 0.00000 2.07093 R8 2.07160 0.00000 -0.00002 0.00000 -0.00002 2.07159 R9 2.07107 0.00000 0.00000 -0.00001 -0.00001 2.07106 R10 2.06890 0.00000 -0.00004 -0.00001 -0.00005 2.06885 R11 2.66890 0.00000 -0.00008 -0.00003 -0.00012 2.66878 R12 2.53192 -0.00001 0.00008 0.00001 0.00009 2.53201 R13 2.67962 -0.00001 0.00008 0.00002 0.00010 2.67972 R14 2.80135 0.00000 0.00004 0.00006 0.00011 2.80145 R15 2.53296 0.00001 -0.00006 0.00001 -0.00005 2.53291 R16 2.81842 0.00000 -0.00001 -0.00001 -0.00003 2.81839 R17 2.52505 -0.00001 0.00005 -0.00001 0.00004 2.52509 R18 2.52021 0.00001 -0.00007 -0.00001 -0.00008 2.52012 R19 2.64959 0.00000 0.00000 0.00002 0.00002 2.64961 R20 2.78158 0.00000 0.00002 -0.00002 0.00000 2.78158 R21 3.28582 0.00001 0.00001 0.00003 0.00004 3.28587 R22 2.06181 0.00000 0.00000 0.00001 0.00001 2.06182 R23 2.05622 0.00000 -0.00001 0.00001 0.00000 2.05622 R24 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R25 3.39900 0.00000 0.00000 0.00000 0.00001 3.39900 R26 2.76224 0.00000 -0.00001 0.00001 0.00000 2.76224 R27 2.76872 0.00001 -0.00001 0.00002 0.00002 2.76874 R28 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R29 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05695 0.00000 0.00000 0.00000 -0.00001 2.05695 R31 2.65175 0.00000 0.00000 0.00003 0.00003 2.65177 R32 2.65090 0.00000 0.00001 -0.00002 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-1.06249 D141 -2.81290 0.00000 -0.00017 -0.00015 -0.00032 -2.81322 D142 0.33943 0.00000 -0.00016 -0.00013 -0.00029 0.33914 D143 1.38053 0.00000 -0.00015 -0.00026 -0.00041 1.38012 D144 -1.75033 0.00000 -0.00015 -0.00023 -0.00038 -1.75071 D145 -0.63043 0.00000 -0.00011 -0.00024 -0.00035 -0.63077 D146 2.52190 0.00000 -0.00010 -0.00021 -0.00032 2.52159 D147 -3.10788 0.00000 -0.00006 0.00014 0.00008 -3.10780 D148 0.02338 0.00000 -0.00006 0.00012 0.00005 0.02344 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.032386 0.001800 NO RMS Displacement 0.005001 0.001200 NO Predicted change in Energy=-7.639320D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166815 -3.211027 -0.392196 2 6 0 -0.346751 -4.189814 0.781624 3 1 0 -0.078933 -3.721688 1.735600 4 1 0 -1.385465 -4.525794 0.847738 5 1 0 0.295599 -5.066669 0.642051 6 6 0 -0.492944 -3.890388 -1.737178 7 1 0 -0.315678 -3.216968 -2.583827 8 1 0 0.130594 -4.781084 -1.874962 9 1 0 -1.543952 -4.195734 -1.763755 10 6 0 -1.032105 -1.971654 -0.211645 11 6 0 -0.516405 -0.658991 -0.285415 12 6 0 -1.455759 0.382778 -0.077612 13 7 0 -2.737742 0.120377 0.212600 14 6 0 -3.118824 -1.160291 0.224764 15 7 0 -2.329503 -2.215138 0.018034 16 7 0 -4.464962 -1.424485 0.514646 17 6 0 -4.882049 -2.827708 0.668397 18 1 0 -4.228402 -3.296785 1.405375 19 1 0 -5.911894 -2.841217 1.019406 20 1 0 -4.804585 -3.383377 -0.271694 21 16 0 -5.680948 -0.316268 -0.048099 22 6 0 -5.574550 1.046554 1.120929 23 1 0 -6.355962 1.753463 0.831217 24 1 0 -5.762701 0.655422 2.121923 25 1 0 -4.583303 1.488066 1.035458 26 8 0 -5.334819 0.168654 -1.382886 27 8 0 -6.951415 -1.008387 0.183322 28 6 0 -1.125096 1.835254 -0.150670 29 6 0 -1.598864 2.699083 0.848569 30 6 0 -1.350333 4.068688 0.793010 31 6 0 -0.637078 4.570874 -0.289113 32 6 0 -0.166659 3.748133 -1.306210 33 6 0 -0.408952 2.379498 -1.227124 34 1 0 -0.045755 1.731648 -2.017221 35 1 0 0.379102 4.180615 -2.137786 36 9 0 -0.396602 5.895974 -0.355815 37 1 0 -1.699607 4.744090 1.566990 38 1 0 -2.158694 2.287322 1.682334 39 6 0 0.926858 -0.433756 -0.538327 40 6 0 1.744773 0.325837 0.198657 41 6 0 3.211011 0.505094 -0.085233 42 6 0 4.059335 -0.028791 1.085281 43 6 0 5.579014 0.027968 0.893170 44 6 0 6.079597 -0.959124 -0.178686 45 6 0 7.580038 -0.899053 -0.357358 46 8 0 7.980031 -1.431443 -1.529615 47 1 0 8.955252 -1.377286 -1.542312 48 8 0 8.369591 -0.440488 0.448651 49 1 0 5.825950 -1.981955 0.132406 50 1 0 5.604795 -0.796702 -1.152410 51 8 0 6.156213 -0.264755 2.152856 52 1 0 7.121046 -0.211742 2.021233 53 1 0 5.872138 1.047664 0.579947 54 1 0 3.823907 0.556825 1.981432 55 1 0 3.774362 -1.067450 1.295807 56 8 0 3.407634 1.908452 -0.290408 57 1 0 4.359836 2.073331 -0.372974 58 1 0 3.458367 -0.048870 -1.007025 59 1 0 1.369690 0.870684 1.063522 60 1 0 1.349961 -0.957953 -1.396415 61 1 0 0.881827 -2.897870 -0.408268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687752 0.0544964 0.0438153 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4818034542 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000042 0.000026 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634615 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005791 0.000008610 -0.000011368 2 6 0.000002807 -0.000000997 0.000000512 3 1 -0.000003033 0.000001806 0.000002730 4 1 -0.000001970 0.000000880 -0.000001790 5 1 -0.000003049 0.000002197 0.000003012 6 6 0.000004645 -0.000010499 0.000001350 7 1 0.000002547 0.000001209 0.000003571 8 1 -0.000002797 0.000004997 0.000001372 9 1 -0.000002833 0.000004742 0.000000330 10 6 0.000009290 0.000014610 0.000031281 11 6 0.000010666 0.000002671 -0.000026888 12 6 -0.000025111 -0.000011495 -0.000000148 13 7 0.000009435 0.000007785 0.000015863 14 6 0.000021830 0.000003412 -0.000019960 15 7 -0.000015085 -0.000011222 -0.000006172 16 7 -0.000001515 -0.000002874 -0.000002483 17 6 -0.000000164 0.000003883 -0.000004085 18 1 0.000000704 0.000005400 -0.000002352 19 1 0.000003371 0.000000943 0.000000542 20 1 0.000000068 -0.000000553 0.000002787 21 16 -0.000005878 -0.000003989 0.000007356 22 6 -0.000000906 0.000000934 -0.000001822 23 1 0.000001035 -0.000001077 -0.000002224 24 1 -0.000001656 -0.000000894 -0.000000080 25 1 0.000000437 -0.000002789 -0.000003136 26 8 0.000007371 -0.000002075 -0.000003439 27 8 0.000003816 0.000004941 -0.000005182 28 6 0.000004024 0.000002725 -0.000004985 29 6 0.000001410 -0.000005209 -0.000006696 30 6 -0.000002054 -0.000003007 0.000002582 31 6 -0.000005624 0.000003099 0.000001364 32 6 0.000006732 -0.000000073 -0.000007574 33 6 0.000001802 -0.000007913 0.000003424 34 1 0.000000429 -0.000000149 -0.000000452 35 1 -0.000000137 -0.000001281 0.000000137 36 9 0.000001870 -0.000005487 -0.000001903 37 1 0.000000668 -0.000002277 -0.000000466 38 1 -0.000000682 -0.000000682 -0.000000370 39 6 0.000004268 0.000002230 0.000001311 40 6 0.000003664 0.000003631 0.000017201 41 6 0.000004958 0.000007617 -0.000016129 42 6 0.000001141 0.000010046 0.000000717 43 6 0.000000496 -0.000010709 -0.000001898 44 6 -0.000008758 0.000002506 0.000002490 45 6 -0.000005653 -0.000007327 0.000001660 46 8 -0.000001054 0.000000356 0.000001362 47 1 0.000003859 0.000003437 0.000004021 48 8 0.000002240 0.000005199 0.000005875 49 1 -0.000003867 -0.000000269 0.000001930 50 1 0.000001713 -0.000000545 -0.000000742 51 8 -0.000004700 0.000004595 0.000000662 52 1 -0.000000460 -0.000003648 0.000002474 53 1 -0.000000516 0.000000785 0.000003425 54 1 -0.000003031 -0.000005437 0.000000927 55 1 -0.000001448 0.000002161 0.000002623 56 8 -0.000004590 -0.000003951 0.000012661 57 1 0.000000664 -0.000001788 0.000001989 58 1 -0.000004868 -0.000005420 0.000000381 59 1 0.000000955 -0.000003397 -0.000005320 60 1 -0.000002178 -0.000000691 0.000000221 61 1 0.000000495 0.000000312 -0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031281 RMS 0.000006417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022950 RMS 0.000004080 Search for a local minimum. Step number 40 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -2.93D-08 DEPred=-7.64D-08 R= 3.84D-01 Trust test= 3.84D-01 RLast= 2.19D-02 DXMaxT set to 2.37D-01 ITU= 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 ITU= 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- -0.00014 0.00000 0.00147 0.00184 0.00229 Eigenvalues --- 0.00233 0.00244 0.00260 0.00280 0.00443 Eigenvalues --- 0.00492 0.00494 0.00543 0.00637 0.00733 Eigenvalues --- 0.00990 0.01258 0.01338 0.01406 0.01540 Eigenvalues --- 0.01557 0.01660 0.01761 0.01763 0.01765 Eigenvalues --- 0.01765 0.01768 0.01775 0.01836 0.01858 Eigenvalues --- 0.01893 0.02074 0.02295 0.02378 0.03089 Eigenvalues --- 0.03175 0.03376 0.03638 0.03882 0.04175 Eigenvalues --- 0.04309 0.04525 0.04692 0.04817 0.04979 Eigenvalues --- 0.05081 0.05123 0.05218 0.05409 0.05450 Eigenvalues --- 0.05469 0.05524 0.05566 0.06109 0.06418 Eigenvalues --- 0.07040 0.07259 0.07451 0.07760 0.08786 Eigenvalues --- 0.08841 0.09261 0.09611 0.12388 0.12877 Eigenvalues --- 0.13801 0.14387 0.14730 0.15391 0.15664 Eigenvalues --- 0.15836 0.15872 0.15934 0.15944 0.15980 Eigenvalues --- 0.15991 0.15999 0.16000 0.16005 0.16011 Eigenvalues --- 0.16014 0.16025 0.16053 0.16092 0.16169 Eigenvalues --- 0.16413 0.16466 0.16812 0.17228 0.17550 Eigenvalues --- 0.18152 0.18642 0.19635 0.19844 0.20778 Eigenvalues --- 0.21656 0.22020 0.22388 0.22937 0.23050 Eigenvalues --- 0.23272 0.24122 0.24181 0.24310 0.24741 Eigenvalues --- 0.24968 0.25002 0.25135 0.25356 0.25727 Eigenvalues --- 0.26302 0.26729 0.26986 0.27633 0.27853 Eigenvalues --- 0.28133 0.28212 0.28379 0.28437 0.28603 Eigenvalues --- 0.28691 0.28777 0.28933 0.30168 0.30430 Eigenvalues --- 0.31774 0.32242 0.32474 0.32753 0.33232 Eigenvalues --- 0.33862 0.34048 0.34418 0.34610 0.34638 Eigenvalues --- 0.34705 0.34762 0.34786 0.34796 0.34800 Eigenvalues --- 0.34809 0.34811 0.34812 0.34813 0.34814 Eigenvalues --- 0.34814 0.34815 0.34817 0.34822 0.34826 Eigenvalues --- 0.34847 0.34885 0.34920 0.35037 0.35156 Eigenvalues --- 0.35460 0.35562 0.38304 0.38657 0.39685 Eigenvalues --- 0.39825 0.40088 0.40525 0.41065 0.41378 Eigenvalues --- 0.41680 0.41813 0.41853 0.41886 0.42626 Eigenvalues --- 0.44233 0.47309 0.47994 0.50559 0.55309 Eigenvalues --- 0.64935 0.75808 Eigenvalue 2 is 1.06D-06 Eigenvector: D21 D19 D23 D117 D118 1 -0.29343 -0.29319 -0.28583 0.22474 0.22384 D119 D22 D20 D54 D55 1 0.20625 -0.19954 -0.19930 0.19769 0.19701 Use linear search instead of GDIIS. RFO step: Lambda=-1.45286609D-04 EMin=-1.44818713D-04 I= 1 Eig= -1.45D-04 Dot1= 4.88D-06 I= 1 Stepn= 5.92D-01 RXN= 5.92D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.88D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.92D-01 in eigenvector direction(s). Step.Grad= 4.63D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11860513 RMS(Int)= 0.00595657 Iteration 2 RMS(Cart)= 0.01107785 RMS(Int)= 0.00006923 Iteration 3 RMS(Cart)= 0.00007617 RMS(Int)= 0.00006060 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90812 0.00000 0.00000 0.00650 0.00650 2.91463 R2 2.91341 0.00000 0.00000 -0.00351 -0.00351 2.90990 R3 2.87671 0.00001 0.00000 0.00419 0.00419 2.88090 R4 2.06834 0.00000 0.00000 -0.00105 -0.00105 2.06730 R5 2.07090 0.00000 0.00000 -0.00083 -0.00083 2.07008 R6 2.06680 0.00000 0.00000 0.00056 0.00056 2.06736 R7 2.07093 0.00000 0.00000 0.00061 0.00061 2.07154 R8 2.07159 0.00000 0.00000 -0.00133 -0.00133 2.07026 R9 2.07106 0.00000 0.00000 0.00052 0.00052 2.07158 R10 2.06885 0.00000 0.00000 -0.00161 -0.00161 2.06724 R11 2.66878 0.00001 0.00000 0.00426 0.00424 2.67302 R12 2.53201 -0.00001 0.00000 -0.00130 -0.00130 2.53071 R13 2.67972 -0.00002 0.00000 -0.00432 -0.00434 2.67538 R14 2.80145 -0.00001 0.00000 -0.00758 -0.00758 2.79387 R15 2.53291 0.00001 0.00000 -0.00098 -0.00098 2.53193 R16 2.81839 0.00000 0.00000 0.00126 0.00126 2.81966 R17 2.52509 -0.00001 0.00000 -0.00224 -0.00221 2.52288 R18 2.52012 0.00002 0.00000 0.00277 0.00280 2.52292 R19 2.64961 0.00000 0.00000 -0.00540 -0.00540 2.64421 R20 2.78158 0.00000 0.00000 -0.00074 -0.00074 2.78084 R21 3.28587 0.00000 0.00000 -0.00089 -0.00089 3.28498 R22 2.06182 0.00000 0.00000 0.00034 0.00034 2.06215 R23 2.05622 0.00000 0.00000 0.00086 0.00086 2.05708 R24 2.06883 0.00000 0.00000 -0.00075 -0.00075 2.06808 R25 3.39900 0.00000 0.00000 0.00087 0.00087 3.39987 R26 2.76224 0.00000 0.00000 0.00344 0.00344 2.76568 R27 2.76874 0.00000 0.00000 0.01657 0.01657 2.78531 R28 2.06513 0.00000 0.00000 -0.00008 -0.00008 2.06505 R29 2.06177 0.00000 0.00000 0.00004 0.00004 2.06181 R30 2.05695 0.00000 0.00000 0.00003 0.00003 2.05698 R31 2.65177 0.00000 0.00000 -0.00302 -0.00307 2.64871 R32 2.65089 0.00000 0.00000 -0.00131 -0.00136 2.64953 R33 2.63254 0.00000 0.00000 -0.00002 -0.00002 2.63252 R34 2.05113 0.00000 0.00000 0.00033 0.00033 2.05146 R35 2.62659 0.00000 0.00000 -0.00097 -0.00091 2.62568 R36 2.05034 0.00000 0.00000 0.00005 0.00005 2.05039 R37 2.62712 -0.00001 0.00000 -0.00072 -0.00067 2.62645 R38 2.54810 0.00000 0.00000 0.00007 0.00007 2.54816 R39 2.63081 0.00000 0.00000 0.00023 0.00023 2.63104 R40 2.04965 0.00000 0.00000 0.00002 0.00002 2.04967 R41 2.04918 0.00000 0.00000 0.00116 0.00116 2.05034 R42 2.52765 -0.00001 0.00000 -0.00069 -0.00069 2.52696 R43 2.06155 0.00000 0.00000 0.00023 0.00023 2.06178 R44 2.84250 0.00000 0.00000 0.00514 0.00514 2.84764 R45 2.05758 0.00000 0.00000 0.00054 0.00054 2.05812 R46 2.91214 0.00000 0.00000 -0.00105 -0.00105 2.91108 R47 2.70579 -0.00001 0.00000 -0.01019 -0.01019 2.69560 R48 2.08536 0.00000 0.00000 0.00151 0.00151 2.08686 R49 2.89662 0.00000 0.00000 0.00326 0.00326 2.89988 R50 2.07135 0.00000 0.00000 0.00008 0.00008 2.07143 R51 2.07383 0.00000 0.00000 -0.00003 -0.00003 2.07381 R52 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-0.02654 0.81011 D125 -1.22864 0.00000 0.00000 -0.02585 -0.02585 -1.25449 D126 0.94792 0.00000 0.00000 -0.01763 -0.01763 0.93029 D127 -1.17493 0.00000 0.00000 -0.02185 -0.02185 -1.19677 D128 3.04297 0.00000 0.00000 -0.02115 -0.02115 3.02182 D129 -3.13810 0.00000 0.00000 -0.01205 -0.01206 3.13303 D130 -1.06362 0.00000 0.00000 -0.01170 -0.01170 -1.07532 D131 1.00036 0.00000 0.00000 -0.00909 -0.00909 0.99127 D132 -1.05711 0.00000 0.00000 -0.01222 -0.01222 -1.06933 D133 1.01737 0.00000 0.00000 -0.01187 -0.01186 1.00551 D134 3.08135 0.00000 0.00000 -0.00926 -0.00925 3.07210 D135 1.03499 0.00000 0.00000 -0.00827 -0.00827 1.02672 D136 3.10947 0.00000 0.00000 -0.00791 -0.00791 3.10156 D137 -1.10974 0.00000 0.00000 -0.00530 -0.00530 -1.11504 D138 -3.12635 0.00000 0.00000 -0.01135 -0.01135 -3.13770 D139 1.01251 0.00000 0.00000 -0.01545 -0.01545 0.99707 D140 -1.06249 0.00000 0.00000 -0.01608 -0.01608 -1.07857 D141 -2.81322 0.00000 0.00000 -0.00170 -0.00171 -2.81493 D142 0.33914 0.00000 0.00000 -0.00559 -0.00559 0.33355 D143 1.38012 0.00000 0.00000 -0.00280 -0.00280 1.37732 D144 -1.75071 0.00000 0.00000 -0.00668 -0.00668 -1.75739 D145 -0.63077 0.00000 0.00000 -0.00603 -0.00603 -0.63680 D146 2.52159 0.00000 0.00000 -0.00991 -0.00991 2.51167 D147 -3.10780 0.00000 0.00000 0.00137 0.00136 -3.10644 D148 0.02344 0.00000 0.00000 0.00509 0.00509 0.02853 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.663649 0.001800 NO RMS Displacement 0.121480 0.001200 NO Predicted change in Energy=-3.011707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.193879 -3.199277 -0.514488 2 6 0 -0.152684 -4.075181 0.754352 3 1 0 0.274226 -3.530198 1.603306 4 1 0 -1.161657 -4.398701 1.026638 5 1 0 0.462426 -4.965096 0.577240 6 6 0 -0.713372 -4.004165 -1.720070 7 1 0 -0.690424 -3.411028 -2.640859 8 1 0 -0.095795 -4.896193 -1.876952 9 1 0 -1.745671 -4.323154 -1.548884 10 6 0 -1.046251 -1.957447 -0.279030 11 6 0 -0.529043 -0.642047 -0.334059 12 6 0 -1.468135 0.394766 -0.116192 13 7 0 -2.740659 0.134166 0.212351 14 6 0 -3.121671 -1.145350 0.217621 15 7 0 -2.341298 -2.198145 -0.037451 16 7 0 -4.462251 -1.418212 0.511399 17 6 0 -4.867349 -2.822919 0.679281 18 1 0 -4.145255 -3.308882 1.337487 19 1 0 -5.856722 -2.843863 1.132779 20 1 0 -4.886274 -3.357762 -0.275318 21 16 0 -5.695073 -0.307259 -0.006035 22 6 0 -5.575100 1.038914 1.181529 23 1 0 -6.370992 1.740808 0.920634 24 1 0 -5.736315 0.630193 2.180218 25 1 0 -4.591427 1.494062 1.081148 26 8 0 -5.382162 0.198709 -1.343204 27 8 0 -6.962751 -1.017521 0.240885 28 6 0 -1.133720 1.847811 -0.172593 29 6 0 -1.604222 2.710022 0.827308 30 6 0 -1.350185 4.078578 0.771097 31 6 0 -0.633952 4.577923 -0.309754 32 6 0 -0.150021 3.752638 -1.317928 33 6 0 -0.400282 2.385255 -1.239842 34 1 0 -0.028556 1.730582 -2.021144 35 1 0 0.414712 4.180324 -2.139269 36 9 0 -0.350504 5.895607 -0.350118 37 1 0 -1.693814 4.755625 1.546203 38 1 0 -2.170614 2.301411 1.658413 39 6 0 0.910928 -0.411044 -0.576849 40 6 0 1.736599 0.312565 0.186560 41 6 0 3.209910 0.477113 -0.083723 42 6 0 4.037884 -0.150765 1.053511 43 6 0 5.563109 -0.054932 0.914430 44 6 0 6.120679 -0.952072 -0.210224 45 6 0 7.621710 -0.837712 -0.342382 46 8 0 8.067263 -1.277339 -1.535031 47 1 0 9.039231 -1.194824 -1.512894 48 8 0 8.374514 -0.409073 0.513711 49 1 0 5.889800 -2.001124 0.021425 50 1 0 5.666957 -0.731399 -1.181643 51 8 0 6.100555 -0.424383 2.169418 52 1 0 7.069105 -0.357781 2.074901 53 1 0 5.842887 0.990588 0.681943 54 1 0 3.773232 0.344991 1.994646 55 1 0 3.762655 -1.207675 1.160753 56 8 0 3.440241 1.879901 -0.201564 57 1 0 4.397916 2.032178 -0.182727 58 1 0 3.456582 -0.027277 -1.034652 59 1 0 1.377279 0.831676 1.074016 60 1 0 1.331932 -0.900921 -1.456142 61 1 0 0.832733 -2.883936 -0.722788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1691537 0.0542156 0.0436861 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3610.1764823098 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002880 -0.000707 0.000535 Ang= -0.35 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75548410 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001144735 -0.002521186 0.000096882 2 6 -0.000120095 0.000868563 -0.000188998 3 1 0.000247439 -0.000096480 -0.000165961 4 1 0.000248740 -0.000145200 0.000308293 5 1 0.000298672 0.000007625 -0.000049602 6 6 0.000243518 0.000374087 -0.000165947 7 1 0.000034122 0.000360486 -0.000202157 8 1 0.000258374 -0.000200929 -0.000328820 9 1 0.000034481 0.000172573 -0.000010333 10 6 -0.002434943 0.002970200 -0.000644317 11 6 0.000427503 0.000264815 0.002896176 12 6 0.004738809 -0.004283430 -0.003530244 13 7 -0.000293188 0.001630118 0.001237961 14 6 -0.003406984 0.002587484 0.001226964 15 7 0.000595131 -0.002013998 -0.000298685 16 7 0.002815900 -0.001686994 -0.000439797 17 6 0.000962096 0.000670849 0.000514345 18 1 0.000100076 0.000618442 -0.000488638 19 1 -0.000228392 0.000631222 0.000052693 20 1 -0.000139299 -0.000168703 0.000550365 21 16 0.002434269 0.003186031 0.008338854 22 6 0.000046316 0.000187121 0.000097321 23 1 0.000035274 0.000003134 -0.000028102 24 1 -0.000049100 0.000002752 -0.000018072 25 1 -0.000209792 -0.000040389 0.000110951 26 8 0.001515328 -0.001903168 0.000318723 27 8 -0.004758999 -0.002823950 -0.008208741 28 6 -0.002891500 -0.000241247 0.001722595 29 6 0.001323123 0.001415805 0.000123674 30 6 0.000540927 0.000330161 0.000481125 31 6 -0.000951782 -0.004446174 -0.001920117 32 6 -0.000451254 0.000732136 0.000607279 33 6 0.000083526 0.001308732 -0.000754912 34 1 0.000466148 0.000363173 -0.000504363 35 1 0.000082373 0.000035714 -0.000084382 36 9 0.000346353 0.002144466 0.000370100 37 1 -0.000011127 -0.000060209 0.000028699 38 1 -0.000291056 -0.000071016 -0.000017831 39 6 -0.002885784 -0.000291856 -0.001032235 40 6 -0.001061602 -0.001572571 -0.000534602 41 6 -0.000808807 -0.000106341 0.002534542 42 6 0.000384950 -0.000867022 0.000046008 43 6 -0.000355667 0.001763044 0.000894331 44 6 0.001782056 -0.000368725 -0.000108259 45 6 0.000974452 0.000213937 -0.000470489 46 8 -0.000182672 0.000179306 0.000455813 47 1 -0.001070547 -0.000345462 -0.000540116 48 8 0.000034870 -0.000430610 0.000304041 49 1 0.000161066 0.000292478 0.000038398 50 1 -0.000091903 0.000592529 0.000304986 51 8 -0.000889229 -0.001177890 -0.000241440 52 1 0.000281813 0.000245418 -0.000309965 53 1 -0.000273640 -0.000940019 0.000009349 54 1 0.000082458 -0.000032653 -0.000175732 55 1 0.000037787 0.000106861 -0.000086152 56 8 0.000634437 0.000368180 -0.002361580 57 1 0.000119762 0.000799452 -0.000384948 58 1 0.000381579 0.000538973 0.000319438 59 1 0.000218248 0.000525571 0.000691173 60 1 -0.000118740 -0.000301218 -0.000037883 61 1 -0.000140613 0.000646003 -0.000347656 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338854 RMS 0.001502416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009881112 RMS 0.000866447 Search for a local minimum. Step number 41 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 40 ITU= 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 ITU= 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99720. Iteration 1 RMS(Cart)= 0.11814427 RMS(Int)= 0.00595950 Iteration 2 RMS(Cart)= 0.01108737 RMS(Int)= 0.00003251 Iteration 3 RMS(Cart)= 0.00007130 RMS(Int)= 0.00000017 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91463 -0.00031 -0.00649 0.00000 -0.00649 2.90814 R2 2.90990 -0.00032 0.00350 0.00000 0.00350 2.91340 R3 2.88090 -0.00186 -0.00418 0.00000 -0.00418 2.87672 R4 2.06730 0.00012 0.00105 0.00000 0.00105 2.06834 R5 2.07008 0.00028 0.00083 0.00000 0.00083 2.07090 R6 2.06736 0.00034 -0.00056 0.00000 -0.00056 2.06680 R7 2.07154 -0.00025 -0.00061 0.00000 -0.00061 2.07093 R8 2.07026 0.00036 0.00133 0.00000 0.00133 2.07158 R9 2.07158 -0.00023 -0.00052 0.00000 -0.00052 2.07106 R10 2.06724 0.00007 0.00160 0.00000 0.00160 2.06884 R11 2.67302 -0.00094 -0.00422 0.00000 -0.00422 2.66879 R12 2.53071 0.00023 0.00129 0.00000 0.00129 2.53200 R13 2.67538 0.00180 0.00433 0.00000 0.00433 2.67970 R14 2.79387 0.00256 0.00756 0.00000 0.00756 2.80143 R15 2.53193 0.00138 0.00098 0.00000 0.00098 2.53290 R16 2.81966 0.00002 -0.00126 0.00000 -0.00126 2.81840 R17 2.52288 0.00080 0.00220 0.00000 0.00220 2.52508 R18 2.52292 -0.00042 -0.00279 0.00000 -0.00279 2.52013 R19 2.64421 0.00178 0.00538 0.00000 0.00538 2.64959 R20 2.78084 0.00014 0.00073 0.00000 0.00073 2.78158 R21 3.28498 -0.00178 0.00089 0.00000 0.00089 3.28587 R22 2.06215 -0.00066 -0.00034 0.00000 -0.00034 2.06182 R23 2.05708 -0.00002 -0.00085 0.00000 -0.00085 2.05622 R24 2.06808 0.00028 0.00074 0.00000 0.00074 2.06883 R25 3.39987 -0.00028 -0.00087 0.00000 -0.00087 3.39900 R26 2.76568 -0.00235 -0.00343 0.00000 -0.00343 2.76225 R27 2.78531 -0.00988 -0.01653 0.00000 -0.01653 2.76878 R28 2.06505 0.00003 0.00008 0.00000 0.00008 2.06513 R29 2.06181 -0.00004 -0.00004 0.00000 -0.00004 2.06177 R30 2.05698 0.00003 -0.00003 0.00000 -0.00003 2.05695 R31 2.64871 0.00095 0.00306 0.00000 0.00306 2.65177 R32 2.64953 0.00115 0.00136 0.00000 0.00136 2.65088 R33 2.63252 0.00013 0.00002 0.00000 0.00002 2.63254 R34 2.05146 -0.00020 -0.00033 0.00000 -0.00033 2.05113 R35 2.62568 0.00049 0.00091 0.00000 0.00091 2.62659 R36 2.05039 -0.00002 -0.00005 0.00000 -0.00005 2.05034 R37 2.62645 0.00035 0.00067 0.00000 0.00067 2.62711 R38 2.54816 0.00019 -0.00007 0.00000 -0.00007 2.54810 R39 2.63104 -0.00004 -0.00023 0.00000 -0.00023 2.63081 R40 2.04967 0.00000 -0.00002 0.00000 -0.00002 2.04965 R41 2.05034 -0.00058 -0.00116 0.00000 -0.00116 2.04918 R42 2.52696 -0.00009 0.00069 0.00000 0.00069 2.52765 R43 2.06178 0.00004 -0.00023 0.00000 -0.00023 2.06155 R44 2.84764 -0.00134 -0.00513 0.00000 -0.00513 2.84252 R45 2.05812 -0.00011 -0.00054 0.00000 -0.00054 2.05758 R46 2.91108 0.00081 0.00105 0.00000 0.00105 2.91213 R47 2.69560 0.00306 0.01016 0.00000 0.01016 2.70576 R48 2.08686 -0.00006 -0.00150 0.00000 -0.00150 2.08536 R49 2.89988 -0.00044 -0.00325 0.00000 -0.00325 2.89663 R50 2.07143 0.00014 -0.00008 0.00000 -0.00008 2.07135 R51 2.07381 -0.00011 0.00003 0.00000 0.00003 2.07383 R52 2.91569 -0.00149 -0.00415 0.00000 -0.00415 2.91154 R53 2.67270 0.00071 0.00354 0.00000 0.00354 2.67624 R54 2.09192 -0.00031 -0.00139 0.00000 -0.00139 2.09053 R55 2.85570 0.00049 0.00201 0.00000 0.00201 2.85771 R56 2.07653 -0.00007 -0.00015 0.00000 -0.00015 2.07638 R57 2.06855 0.00060 0.00150 0.00000 0.00150 2.07005 R58 2.54531 0.00110 0.00239 0.00000 0.00239 2.54771 R59 2.30154 0.00015 -0.00001 0.00000 -0.00001 2.30153 R60 1.84384 0.00114 0.00205 0.00000 0.00205 1.84589 R61 1.84329 -0.00015 -0.00041 0.00000 -0.00041 1.84288 R62 1.83282 -0.00028 0.00001 0.00000 0.00001 1.83283 A1 1.93504 0.00090 0.00447 0.00000 0.00447 1.93951 A2 1.92887 -0.00050 0.01112 0.00000 0.01112 1.93999 A3 1.87054 0.00030 0.01037 0.00000 0.01037 1.88091 A4 1.93701 -0.00058 -0.01713 0.00000 -0.01713 1.91988 A5 1.89462 -0.00026 -0.00237 0.00000 -0.00237 1.89225 A6 1.89578 0.00016 -0.00621 0.00000 -0.00620 1.88957 A7 1.94490 -0.00013 -0.00183 0.00000 -0.00183 1.94307 A8 1.92630 0.00032 0.00477 0.00000 0.00477 1.93106 A9 1.92101 0.00022 0.00013 0.00000 0.00013 1.92114 A10 1.88984 -0.00016 -0.00311 0.00000 -0.00311 1.88674 A11 1.88642 -0.00004 -0.00104 0.00000 -0.00104 1.88538 A12 1.89405 -0.00023 0.00097 0.00000 0.00097 1.89502 A13 1.94762 -0.00004 0.00096 0.00000 0.00096 1.94859 A14 1.92551 -0.00055 0.00014 0.00000 0.00014 1.92565 A15 1.92651 0.00018 -0.00117 0.00000 -0.00117 1.92534 A16 1.88439 0.00030 0.00176 0.00000 0.00176 1.88614 A17 1.88511 -0.00010 -0.00141 0.00000 -0.00141 1.88370 A18 1.89308 0.00023 -0.00028 0.00000 -0.00028 1.89280 A19 2.14965 -0.00035 -0.00486 0.00000 -0.00486 2.14479 A20 2.00660 -0.00102 0.00070 0.00000 0.00070 2.00730 A21 2.12675 0.00139 0.00434 0.00000 0.00434 2.13109 A22 2.01807 -0.00021 0.00087 0.00000 0.00087 2.01894 A23 2.10345 -0.00042 -0.00253 0.00000 -0.00253 2.10092 A24 2.16144 0.00062 0.00168 0.00000 0.00168 2.16312 A25 2.12385 -0.00142 -0.00445 0.00000 -0.00445 2.11940 A26 2.16361 0.00110 0.00328 0.00000 0.00328 2.16689 A27 1.99494 0.00037 0.00194 0.00000 0.00194 1.99688 A28 2.04703 0.00117 0.00443 0.00000 0.00443 2.05146 A29 2.19962 -0.00057 -0.00038 0.00000 -0.00038 2.19924 A30 2.05008 -0.00184 -0.00546 0.00000 -0.00546 2.04463 A31 2.03347 0.00242 0.00548 0.00000 0.00548 2.03895 A32 2.04652 -0.00028 -0.00228 0.00000 -0.00228 2.04424 A33 2.06444 0.00271 -0.00065 0.00000 -0.00065 2.06380 A34 2.08557 -0.00126 -0.00907 0.00000 -0.00907 2.07650 A35 2.03620 -0.00156 -0.00618 0.00000 -0.00618 2.03002 A36 1.88783 -0.00072 -0.00115 0.00000 -0.00115 1.88668 A37 1.89241 -0.00016 -0.00250 0.00000 -0.00250 1.88991 A38 1.95170 0.00084 0.00253 0.00000 0.00253 1.95424 A39 1.91938 0.00048 0.00234 0.00000 0.00234 1.92173 A40 1.89645 -0.00005 -0.00054 0.00000 -0.00054 1.89592 A41 1.91588 -0.00040 -0.00063 0.00000 -0.00063 1.91524 A42 1.80742 0.00001 -0.00331 0.00000 -0.00331 1.80411 A43 1.91907 0.00002 0.00011 0.00000 0.00011 1.91918 A44 1.82567 -0.00012 0.00215 0.00000 0.00215 1.82782 A45 1.90726 -0.00042 -0.00213 0.00000 -0.00213 1.90513 A46 1.88319 -0.00012 -0.00082 0.00000 -0.00082 1.88237 A47 2.09849 0.00058 0.00316 0.00000 0.00316 2.10165 A48 1.84880 0.00012 0.00112 0.00000 0.00112 1.84992 A49 1.89024 0.00003 0.00045 0.00000 0.00045 1.89070 A50 1.88836 -0.00037 -0.00220 0.00000 -0.00220 1.88617 A51 1.93000 0.00000 0.00031 0.00000 0.00031 1.93030 A52 1.94721 0.00011 0.00040 0.00000 0.00040 1.94761 A53 1.95474 0.00010 -0.00009 0.00000 -0.00009 1.95465 A54 2.09076 -0.00154 -0.00811 0.00000 -0.00811 2.08265 A55 2.11683 0.00239 0.01090 0.00000 0.01090 2.12773 A56 2.07467 -0.00087 -0.00326 0.00000 -0.00326 2.07141 A57 2.11101 0.00047 0.00263 0.00000 0.00263 2.11364 A58 2.08260 -0.00041 -0.00246 0.00000 -0.00246 2.08014 A59 2.08956 -0.00005 -0.00022 0.00000 -0.00022 2.08934 A60 2.06968 0.00004 -0.00072 0.00000 -0.00072 2.06896 A61 2.12520 -0.00006 -0.00037 0.00000 -0.00037 2.12483 A62 2.08830 0.00002 0.00109 0.00000 0.00109 2.08939 A63 2.12982 -0.00019 -0.00111 0.00000 -0.00111 2.12871 A64 2.07468 0.00043 0.00258 0.00000 0.00258 2.07726 A65 2.07756 -0.00016 -0.00034 0.00000 -0.00034 2.07722 A66 2.07134 0.00022 0.00165 0.00000 0.00165 2.07299 A67 2.09029 -0.00023 -0.00141 0.00000 -0.00141 2.08888 A68 2.12154 0.00002 -0.00022 0.00000 -0.00022 2.12131 A69 2.10969 0.00034 0.00078 0.00000 0.00078 2.11047 A70 2.08986 0.00026 0.00259 0.00000 0.00259 2.09245 A71 2.08361 -0.00060 -0.00339 0.00000 -0.00339 2.08021 A72 2.20456 -0.00122 -0.00566 0.00000 -0.00566 2.19890 A73 2.02419 0.00085 0.00083 0.00000 0.00083 2.02502 A74 2.05421 0.00036 0.00485 0.00000 0.00485 2.05906 A75 2.16564 -0.00024 -0.00076 0.00000 -0.00076 2.16488 A76 2.11695 -0.00080 -0.00957 0.00000 -0.00957 2.10738 A77 2.00058 0.00103 0.01034 0.00000 0.01034 2.01091 A78 1.92685 -0.00026 0.00360 0.00000 0.00360 1.93045 A79 1.85467 -0.00026 -0.00246 0.00000 -0.00246 1.85221 A80 1.89966 -0.00055 -0.00699 0.00000 -0.00699 1.89267 A81 1.95522 0.00070 -0.00239 0.00000 -0.00239 1.95283 A82 1.90654 0.00036 0.00814 0.00000 0.00814 1.91468 A83 1.91980 -0.00005 -0.00046 0.00000 -0.00046 1.91934 A84 2.02846 -0.00004 -0.00456 0.00000 -0.00456 2.02390 A85 1.89624 0.00014 -0.00217 0.00000 -0.00217 1.89407 A86 1.90698 -0.00016 0.00081 0.00000 0.00081 1.90779 A87 1.86454 0.00025 0.00635 0.00000 0.00635 1.87089 A88 1.89471 -0.00021 -0.00183 0.00000 -0.00183 1.89288 A89 1.86620 0.00003 0.00200 0.00000 0.00200 1.86820 A90 1.97027 -0.00139 -0.00362 0.00000 -0.00362 1.96665 A91 1.85559 0.00116 0.00414 0.00000 0.00414 1.85973 A92 1.90627 0.00065 0.00327 0.00000 0.00327 1.90954 A93 1.93647 -0.00013 -0.00387 0.00000 -0.00387 1.93260 A94 1.88047 0.00036 0.00286 0.00000 0.00286 1.88333 A95 1.91456 -0.00066 -0.00281 0.00000 -0.00281 1.91174 A96 1.95918 -0.00047 0.00045 0.00000 0.00045 1.95963 A97 1.90235 0.00006 -0.00115 0.00000 -0.00115 1.90120 A98 1.96044 0.00006 0.00293 0.00000 0.00293 1.96337 A99 1.87484 0.00012 0.00010 0.00000 0.00010 1.87494 A100 1.89531 0.00044 0.00031 0.00000 0.00031 1.89562 A101 1.86759 -0.00019 -0.00293 0.00000 -0.00293 1.86465 A102 1.96201 0.00046 0.00012 0.00000 0.00012 1.96213 A103 2.18844 -0.00030 0.00107 0.00000 0.00107 2.18951 A104 2.13271 -0.00016 -0.00122 0.00000 -0.00122 2.13150 A105 1.85650 0.00092 0.00393 0.00000 0.00393 1.86043 A106 1.84783 -0.00024 -0.00162 0.00000 -0.00162 1.84621 A107 1.88834 0.00136 0.00147 0.00000 0.00147 1.88981 D1 3.07960 0.00034 0.02397 0.00000 0.02397 3.10357 D2 -1.10317 0.00027 0.02204 0.00000 0.02204 -1.08113 D3 0.98702 0.00033 0.02637 0.00000 0.02637 1.01338 D4 -1.04821 -0.00013 0.01301 0.00000 0.01301 -1.03520 D5 1.05220 -0.00020 0.01108 0.00000 0.01108 1.06328 D6 -3.14079 -0.00014 0.01541 0.00000 0.01541 -3.12539 D7 1.01468 -0.00003 0.01801 0.00000 0.01801 1.03269 D8 3.11509 -0.00010 0.01608 0.00000 0.01608 3.13118 D9 -1.07790 -0.00004 0.02041 0.00000 0.02041 -1.05749 D10 -3.08154 -0.00040 -0.00647 0.00000 -0.00647 -3.08802 D11 -0.98674 -0.00042 -0.00353 0.00000 -0.00353 -0.99027 D12 1.10526 -0.00037 -0.00454 0.00000 -0.00454 1.10071 D13 1.05095 0.00002 -0.01174 0.00000 -0.01174 1.03921 D14 -3.13743 0.00000 -0.00880 0.00000 -0.00880 3.13696 D15 -1.04543 0.00004 -0.00981 0.00000 -0.00981 -1.05524 D16 -1.03129 0.00033 0.00731 0.00000 0.00731 -1.02398 D17 1.06351 0.00031 0.01025 0.00000 0.01025 1.07377 D18 -3.12767 0.00036 0.00924 0.00000 0.00924 -3.11843 D19 2.04590 -0.00045 0.18050 0.00000 0.18050 2.22640 D20 -1.11649 0.00053 0.19609 0.00000 0.19609 -0.92040 D21 -2.08305 -0.00006 0.18194 0.00000 0.18194 -1.90111 D22 1.03775 0.00092 0.19753 0.00000 0.19753 1.23528 D23 -0.00151 -0.00063 0.16524 0.00000 0.16524 0.16372 D24 3.11929 0.00035 0.18083 0.00000 0.18083 -2.98307 D25 3.12056 0.00111 0.03387 0.00000 0.03387 -3.12876 D26 -0.04305 0.00094 0.03494 0.00000 0.03494 -0.00811 D27 0.00116 0.00009 0.01724 0.00000 0.01724 0.01840 D28 3.12073 -0.00007 0.01831 0.00000 0.01831 3.13904 D29 3.10518 -0.00039 0.00034 0.00000 0.00034 3.10552 D30 -0.05690 0.00056 0.01567 0.00000 0.01567 -0.04123 D31 0.07811 -0.00086 -0.04142 0.00000 -0.04142 0.03669 D32 -3.10863 0.00054 -0.00210 0.00000 -0.00210 -3.11073 D33 -3.04065 -0.00068 -0.04247 0.00000 -0.04247 -3.08312 D34 0.05580 0.00073 -0.00315 0.00000 -0.00315 0.05265 D35 -2.19563 0.00013 -0.03007 0.00000 -0.03007 -2.22569 D36 0.92265 0.00012 -0.02893 0.00000 -0.02893 0.89372 D37 0.92207 -0.00006 -0.02892 0.00000 -0.02892 0.89315 D38 -2.24284 -0.00007 -0.02779 0.00000 -0.02779 -2.27063 D39 -0.09581 0.00078 0.03078 0.00000 0.03078 -0.06503 D40 3.08686 -0.00052 -0.00501 0.00000 -0.00501 3.08186 D41 -2.34916 -0.00055 0.00250 0.00000 0.00250 -2.34666 D42 0.83913 -0.00013 0.01316 0.00000 0.01316 0.85229 D43 0.75028 0.00071 0.03919 0.00000 0.03919 0.78947 D44 -2.34461 0.00113 0.04985 0.00000 0.04985 -2.29476 D45 0.03597 0.00003 0.00624 0.00000 0.00624 0.04221 D46 -3.10094 -0.00131 -0.02847 0.00000 -0.02847 -3.12941 D47 0.04041 -0.00068 -0.02939 0.00000 -0.02939 0.01101 D48 -3.10583 0.00064 0.00519 0.00000 0.00519 -3.10064 D49 -3.01738 0.00021 -0.01844 0.00000 -0.01844 -3.03582 D50 0.59795 0.00086 0.01801 0.00000 0.01801 0.61597 D51 0.12845 -0.00099 -0.04989 0.00000 -0.04989 0.07856 D52 -2.53940 -0.00034 -0.01344 0.00000 -0.01344 -2.55284 D53 0.82428 0.00051 0.10401 0.00000 0.10401 0.92829 D54 2.90514 0.00059 0.10476 0.00000 0.10476 3.00990 D55 -1.26332 0.00052 0.10389 0.00000 0.10389 -1.15942 D56 -2.77777 -0.00008 0.06769 0.00000 0.06769 -2.71008 D57 -0.69691 0.00000 0.06843 0.00000 0.06843 -0.62848 D58 1.41782 -0.00007 0.06757 0.00000 0.06757 1.48539 D59 -1.34841 0.00036 -0.01266 0.00000 -0.01266 -1.36107 D60 0.68787 -0.00011 -0.01680 0.00000 -0.01680 0.67106 D61 2.96386 0.00054 -0.01128 0.00000 -0.01128 2.95258 D62 2.25946 -0.00013 0.02162 0.00000 0.02162 2.28108 D63 -1.98745 -0.00060 0.01747 0.00000 0.01747 -1.96997 D64 0.28855 0.00004 0.02300 0.00000 0.02300 0.31155 D65 -3.09380 -0.00003 -0.00559 0.00000 -0.00559 -3.09939 D66 -1.02298 0.00005 -0.00441 0.00000 -0.00441 -1.02739 D67 1.09939 -0.00004 -0.00554 0.00000 -0.00554 1.09385 D68 1.14481 0.00014 -0.00307 0.00000 -0.00307 1.14175 D69 -3.06756 0.00022 -0.00188 0.00000 -0.00188 -3.06944 D70 -0.94519 0.00013 -0.00301 0.00000 -0.00301 -0.94820 D71 -1.16498 -0.00021 -0.00494 0.00000 -0.00494 -1.16992 D72 0.90583 -0.00013 -0.00376 0.00000 -0.00376 0.90208 D73 3.02820 -0.00022 -0.00489 0.00000 -0.00489 3.02331 D74 -3.09800 -0.00023 -0.00551 0.00000 -0.00551 -3.10351 D75 0.04843 0.00002 0.00123 0.00000 0.00123 0.04966 D76 -0.00198 -0.00055 -0.01543 0.00000 -0.01543 -0.01741 D77 -3.13874 -0.00030 -0.00869 0.00000 -0.00869 3.13576 D78 3.08533 0.00004 0.00230 0.00000 0.00230 3.08763 D79 -0.04724 0.00013 0.00501 0.00000 0.00501 -0.04223 D80 -0.00998 0.00047 0.01302 0.00000 0.01302 0.00304 D81 3.14063 0.00056 0.01573 0.00000 0.01573 -3.12682 D82 0.01543 0.00007 0.00199 0.00000 0.00199 0.01742 D83 -3.12352 -0.00008 -0.00274 0.00000 -0.00274 -3.12626 D84 -3.13102 -0.00019 -0.00479 0.00000 -0.00479 -3.13581 D85 0.01322 -0.00033 -0.00953 0.00000 -0.00953 0.00369 D86 -0.01763 0.00052 0.01454 0.00000 0.01454 -0.00308 D87 -3.10764 -0.00132 -0.03932 0.00000 -0.03932 3.13622 D88 3.12138 0.00066 0.01917 0.00000 0.01917 3.14056 D89 0.03136 -0.00117 -0.03469 0.00000 -0.03469 -0.00333 D90 0.00602 -0.00059 -0.01687 0.00000 -0.01687 -0.01085 D91 -3.12929 -0.00075 -0.02090 0.00000 -0.02090 3.13299 D92 3.09596 0.00126 0.03708 0.00000 0.03708 3.13304 D93 -0.03936 0.00111 0.03305 0.00000 0.03305 -0.00631 D94 0.00804 0.00009 0.00272 0.00000 0.00272 0.01076 D95 3.14064 0.00000 0.00006 0.00000 0.00006 3.14070 D96 -3.13995 0.00024 0.00683 0.00000 0.00683 -3.13312 D97 -0.00735 0.00016 0.00417 0.00000 0.00417 -0.00318 D98 3.10401 0.00035 0.01834 0.00000 0.01834 3.12234 D99 -0.03087 0.00010 0.00572 0.00000 0.00572 -0.02516 D100 -0.01391 0.00036 0.01723 0.00000 0.01723 0.00332 D101 3.13440 0.00010 0.00461 0.00000 0.00461 3.13901 D102 -2.02047 0.00003 -0.03489 0.00000 -0.03489 -2.05536 D103 2.13885 -0.00051 -0.03253 0.00000 -0.03253 2.10632 D104 0.07201 -0.00002 -0.02709 0.00000 -0.02709 0.04491 D105 1.11481 0.00027 -0.02297 0.00000 -0.02297 1.09185 D106 -1.00905 -0.00027 -0.02061 0.00000 -0.02061 -1.02966 D107 -3.07589 0.00021 -0.01517 0.00000 -0.01517 -3.09107 D108 -3.13898 -0.00074 -0.05501 0.00000 -0.05501 3.08920 D109 -1.03667 -0.00033 -0.05149 0.00000 -0.05149 -1.08816 D110 0.99350 -0.00030 -0.04986 0.00000 -0.04986 0.94364 D111 -1.07572 -0.00078 -0.05726 0.00000 -0.05726 -1.13298 D112 1.02659 -0.00037 -0.05374 0.00000 -0.05374 0.97285 D113 3.05676 -0.00035 -0.05211 0.00000 -0.05211 3.00465 D114 1.05588 -0.00013 -0.05375 0.00000 -0.05375 1.00214 D115 -3.12499 0.00028 -0.05023 0.00000 -0.05023 3.10796 D116 -1.09482 0.00031 -0.04860 0.00000 -0.04860 -1.14342 D117 2.92978 0.00049 0.09701 0.00000 0.09701 3.02679 D118 0.82412 0.00057 0.09556 0.00000 0.09556 0.91969 D119 -1.29990 -0.00034 0.08713 0.00000 0.08713 -1.21276 D120 -1.22679 0.00028 0.02129 0.00000 0.02129 -1.20550 D121 2.92933 0.00050 0.02549 0.00000 0.02549 2.95483 D122 0.86474 0.00029 0.02480 0.00000 0.02480 0.88954 D123 2.93717 -0.00007 0.02226 0.00000 0.02226 2.95943 D124 0.81011 0.00015 0.02647 0.00000 0.02647 0.83658 D125 -1.25449 -0.00005 0.02577 0.00000 0.02577 -1.22871 D126 0.93029 -0.00013 0.01758 0.00000 0.01758 0.94787 D127 -1.19677 0.00009 0.02179 0.00000 0.02179 -1.17499 D128 3.02182 -0.00011 0.02109 0.00000 0.02109 3.04291 D129 3.13303 0.00020 0.01202 0.00000 0.01202 -3.13813 D130 -1.07532 0.00009 0.01167 0.00000 0.01167 -1.06365 D131 0.99127 -0.00007 0.00906 0.00000 0.00906 1.00033 D132 -1.06933 0.00065 0.01218 0.00000 0.01218 -1.05714 D133 1.00551 0.00054 0.01183 0.00000 0.01183 1.01734 D134 3.07210 0.00038 0.00923 0.00000 0.00923 3.08132 D135 1.02672 0.00000 0.00825 0.00000 0.00825 1.03497 D136 3.10156 -0.00011 0.00789 0.00000 0.00789 3.10945 D137 -1.11504 -0.00027 0.00529 0.00000 0.00529 -1.10975 D138 -3.13770 -0.00044 0.01132 0.00000 0.01132 -3.12638 D139 0.99707 0.00059 0.01540 0.00000 0.01540 1.01247 D140 -1.07857 0.00064 0.01604 0.00000 0.01604 -1.06253 D141 -2.81493 -0.00013 0.00170 0.00000 0.00170 -2.81323 D142 0.33355 0.00017 0.00557 0.00000 0.00557 0.33912 D143 1.37732 0.00000 0.00279 0.00000 0.00279 1.38011 D144 -1.75739 0.00030 0.00666 0.00000 0.00666 -1.75073 D145 -0.63680 -0.00006 0.00601 0.00000 0.00601 -0.63079 D146 2.51167 0.00024 0.00989 0.00000 0.00989 2.52156 D147 -3.10644 0.00006 -0.00136 0.00000 -0.00136 -3.10780 D148 0.02853 -0.00023 -0.00508 0.00000 -0.00508 0.02345 Item Value Threshold Converged? Maximum Force 0.009881 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.661773 0.001800 NO RMS Displacement 0.121140 0.001200 NO Predicted change in Energy=-1.218142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166891 -3.210999 -0.392535 2 6 0 -0.346244 -4.189511 0.781616 3 1 0 -0.077949 -3.721161 1.735348 4 1 0 -1.384929 -4.525467 0.848316 5 1 0 0.296028 -5.066405 0.641929 6 6 0 -0.493606 -3.890724 -1.737186 7 1 0 -0.316745 -3.217520 -2.584089 8 1 0 0.129906 -4.781430 -1.875021 9 1 0 -1.544611 -4.196116 -1.763208 10 6 0 -1.032144 -1.971616 -0.211832 11 6 0 -0.516439 -0.658946 -0.285550 12 6 0 -1.455791 0.382812 -0.077720 13 7 0 -2.737749 0.120419 0.212598 14 6 0 -3.118834 -1.160246 0.224743 15 7 0 -2.329537 -2.215090 0.017879 16 7 0 -4.464956 -1.424462 0.514636 17 6 0 -4.882012 -2.827689 0.668427 18 1 0 -4.228163 -3.296815 1.405195 19 1 0 -5.911759 -2.841215 1.019729 20 1 0 -4.804816 -3.383300 -0.271719 21 16 0 -5.680989 -0.316235 -0.047984 22 6 0 -5.574553 1.046540 1.121097 23 1 0 -6.356006 1.753438 0.831464 24 1 0 -5.762629 0.655360 2.122085 25 1 0 -4.583326 1.488090 1.035583 26 8 0 -5.334952 0.168745 -1.382778 27 8 0 -6.951451 -1.008403 0.183481 28 6 0 -1.125115 1.835290 -0.150732 29 6 0 -1.598874 2.699115 0.848508 30 6 0 -1.350327 4.068716 0.792946 31 6 0 -0.637062 4.570893 -0.289174 32 6 0 -0.166604 3.748144 -1.306245 33 6 0 -0.408921 2.379513 -1.227160 34 1 0 -0.045699 1.731643 -2.017232 35 1 0 0.379211 4.180612 -2.137792 36 9 0 -0.396463 5.895975 -0.355804 37 1 0 -1.699585 4.744124 1.566928 38 1 0 -2.158725 2.287363 1.682264 39 6 0 0.926815 -0.433696 -0.538432 40 6 0 1.744752 0.325796 0.198629 41 6 0 3.211012 0.505012 -0.085219 42 6 0 4.059279 -0.029142 1.085212 43 6 0 5.578976 0.027735 0.893240 44 6 0 6.079716 -0.959111 -0.178778 45 6 0 7.580162 -0.898881 -0.357331 46 8 0 7.980281 -1.431013 -1.529659 47 1 0 8.955495 -1.376771 -1.542265 48 8 0 8.369616 -0.440393 0.448818 49 1 0 5.826132 -1.982025 0.132093 50 1 0 5.604971 -0.796525 -1.152501 51 8 0 6.156066 -0.265201 2.152920 52 1 0 7.120911 -0.212145 2.021397 53 1 0 5.872063 1.047512 0.580240 54 1 0 3.823771 0.556229 1.981502 55 1 0 3.774330 -1.067865 1.295451 56 8 0 3.407733 1.908376 -0.290150 57 1 0 4.359964 2.073233 -0.372430 58 1 0 3.458365 -0.048817 -1.007097 59 1 0 1.369714 0.870575 1.063557 60 1 0 1.349913 -0.957800 -1.396580 61 1 0 0.881737 -2.897829 -0.409150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687759 0.0544955 0.0438149 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4734790788 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000002 0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002872 0.000705 -0.000533 Ang= 0.34 deg. 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(RB3LYP) = -1968.75634617 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002170 0.000002198 -0.000010253 2 6 0.000002749 0.000001364 -0.000000522 3 1 -0.000002459 0.000001275 0.000002370 4 1 -0.000001260 0.000000911 -0.000000955 5 1 -0.000002083 0.000002209 0.000002883 6 6 0.000005431 -0.000009297 0.000000808 7 1 0.000002812 0.000002023 0.000002940 8 1 -0.000001881 0.000004451 0.000000632 9 1 -0.000002806 0.000005437 0.000000426 10 6 0.000001714 0.000022300 0.000027993 11 6 0.000011754 0.000003302 -0.000018022 12 6 -0.000011084 -0.000023111 -0.000009988 13 7 0.000008250 0.000012208 0.000018922 14 6 0.000011600 0.000010265 -0.000015686 15 7 -0.000013608 -0.000016739 -0.000006247 16 7 0.000006784 -0.000007581 -0.000003858 17 6 0.000002366 0.000005953 -0.000002833 18 1 0.000000907 0.000007099 -0.000003791 19 1 0.000002518 0.000002641 0.000000394 20 1 -0.000000445 -0.000001099 0.000004381 21 16 0.000001343 0.000005363 0.000031460 22 6 -0.000000820 0.000001432 -0.000001568 23 1 0.000001124 -0.000001068 -0.000002300 24 1 -0.000001808 -0.000000875 -0.000000130 25 1 -0.000000151 -0.000002906 -0.000002810 26 8 0.000011711 -0.000007357 -0.000002554 27 8 -0.000009978 -0.000003545 -0.000028747 28 6 -0.000003988 0.000002020 -0.000000199 29 6 0.000005047 -0.000001207 -0.000006289 30 6 -0.000000625 -0.000002073 0.000003910 31 6 -0.000008295 -0.000009251 -0.000004433 32 6 0.000005551 0.000002021 -0.000005944 33 6 0.000002136 -0.000004321 0.000001406 34 1 0.000001678 0.000000818 -0.000001823 35 1 0.000000080 -0.000001178 -0.000000098 36 9 0.000002824 0.000000411 -0.000000383 37 1 0.000000619 -0.000002436 -0.000000380 38 1 -0.000001521 -0.000000865 -0.000000430 39 6 -0.000003999 0.000001560 -0.000002108 40 6 0.000000607 -0.000000667 0.000015238 41 6 0.000002928 0.000006416 -0.000009032 42 6 0.000002175 0.000007657 0.000000632 43 6 -0.000000265 -0.000005824 0.000000848 44 6 -0.000003928 0.000001481 0.000001782 45 6 -0.000002964 -0.000006617 0.000000209 46 8 -0.000001451 0.000000798 0.000002646 47 1 0.000000757 0.000002504 0.000002697 48 8 0.000002475 0.000003914 0.000006631 49 1 -0.000003362 0.000000599 0.000002069 50 1 0.000001603 0.000001156 0.000000216 51 8 -0.000007238 0.000001366 -0.000000011 52 1 0.000000252 -0.000002887 0.000001561 53 1 -0.000001209 -0.000001834 0.000003354 54 1 -0.000002768 -0.000005470 0.000000357 55 1 -0.000001309 0.000002474 0.000002361 56 8 -0.000002865 -0.000002354 0.000006428 57 1 0.000000807 0.000000630 0.000001118 58 1 -0.000003966 -0.000003945 0.000001386 59 1 0.000001526 -0.000001996 -0.000003277 60 1 -0.000002484 -0.000001329 -0.000000429 61 1 0.000000661 0.000001573 -0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031460 RMS 0.000006704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000028849 RMS 0.000004243 Search for a local minimum. Step number 42 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 ITU= -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- -0.03467 0.00000 0.00132 0.00195 0.00214 Eigenvalues --- 0.00232 0.00242 0.00257 0.00275 0.00411 Eigenvalues --- 0.00475 0.00492 0.00507 0.00672 0.00706 Eigenvalues --- 0.00841 0.01244 0.01322 0.01418 0.01495 Eigenvalues --- 0.01557 0.01664 0.01755 0.01764 0.01765 Eigenvalues --- 0.01766 0.01768 0.01771 0.01782 0.01851 Eigenvalues --- 0.01902 0.02147 0.02287 0.02580 0.03098 Eigenvalues --- 0.03288 0.03333 0.03601 0.03892 0.04096 Eigenvalues --- 0.04291 0.04576 0.04713 0.04820 0.04965 Eigenvalues --- 0.04996 0.05119 0.05171 0.05328 0.05432 Eigenvalues --- 0.05459 0.05499 0.05568 0.06111 0.06403 Eigenvalues --- 0.06792 0.07051 0.07366 0.07473 0.08524 Eigenvalues --- 0.08847 0.08965 0.09584 0.09952 0.12460 Eigenvalues --- 0.12917 0.13823 0.14476 0.15114 0.15523 Eigenvalues --- 0.15657 0.15880 0.15901 0.15946 0.15981 Eigenvalues --- 0.15991 0.15999 0.16001 0.16006 0.16011 Eigenvalues --- 0.16019 0.16037 0.16109 0.16119 0.16179 Eigenvalues --- 0.16435 0.16515 0.16727 0.17053 0.17460 Eigenvalues --- 0.17727 0.18274 0.19334 0.19689 0.20258 Eigenvalues --- 0.21461 0.21728 0.22047 0.22961 0.23048 Eigenvalues --- 0.23340 0.23918 0.24226 0.24266 0.24698 Eigenvalues --- 0.24980 0.25031 0.25165 0.25339 0.25789 Eigenvalues --- 0.25972 0.26642 0.26909 0.27567 0.28154 Eigenvalues --- 0.28206 0.28321 0.28425 0.28526 0.28597 Eigenvalues --- 0.28696 0.28969 0.29362 0.30266 0.31058 Eigenvalues --- 0.31498 0.31930 0.32639 0.32813 0.33227 Eigenvalues --- 0.33914 0.34311 0.34550 0.34587 0.34670 Eigenvalues --- 0.34689 0.34750 0.34786 0.34799 0.34802 Eigenvalues --- 0.34807 0.34811 0.34811 0.34812 0.34814 Eigenvalues --- 0.34815 0.34815 0.34820 0.34823 0.34838 Eigenvalues --- 0.34848 0.34890 0.34925 0.35065 0.35179 Eigenvalues --- 0.35609 0.35937 0.38312 0.38682 0.39762 Eigenvalues --- 0.39883 0.40234 0.40711 0.41202 0.41466 Eigenvalues --- 0.41664 0.41839 0.41864 0.42204 0.42703 Eigenvalues --- 0.44298 0.49515 0.50204 0.54732 0.61396 Eigenvalues --- 0.65730 0.76017 Eigenvalue 2 is 2.40D-07 Eigenvector: D21 D19 D23 D22 D20 1 -0.43066 -0.42641 -0.40352 -0.38979 -0.38553 D24 D36 D38 D25 D35 1 -0.36265 0.05841 0.05453 0.04163 0.04129 Use linear search instead of GDIIS. RFO step: Lambda=-3.46734527D-02 EMin=-3.46734259D-02 I= 1 Eig= -3.47D-02 Dot1= 1.78D-05 I= 1 Stepn= 5.92D-01 RXN= 5.92D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.78D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.92D-01 in eigenvector direction(s). Step.Grad= -1.64D-06. Quartic linear search produced a step of 0.00010. Maximum step size ( 0.237) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.21909553 RMS(Int)= 0.01054036 Iteration 2 RMS(Cart)= 0.05998154 RMS(Int)= 0.00100332 Iteration 3 RMS(Cart)= 0.00093185 RMS(Int)= 0.00094018 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00094018 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90814 0.00000 0.00000 -0.00648 -0.00648 2.90166 R2 2.91340 0.00000 0.00000 -0.02847 -0.02847 2.88493 R3 2.87672 0.00000 0.00000 0.02387 0.02387 2.90060 R4 2.06834 0.00000 0.00000 0.00861 0.00861 2.07695 R5 2.07090 0.00000 0.00000 -0.00566 -0.00566 2.06524 R6 2.06680 0.00000 0.00000 -0.01309 -0.01309 2.05371 R7 2.07093 0.00000 0.00000 0.00619 0.00619 2.07711 R8 2.07158 0.00000 0.00000 -0.00214 -0.00214 2.06944 R9 2.07106 0.00000 0.00000 -0.00248 -0.00248 2.06858 R10 2.06884 0.00000 0.00000 0.00820 0.00820 2.07704 R11 2.66879 0.00001 0.00000 0.02805 0.02852 2.69731 R12 2.53200 -0.00001 0.00000 -0.02773 -0.02739 2.50461 R13 2.67970 -0.00001 0.00000 -0.04079 -0.04070 2.63901 R14 2.80143 0.00000 0.00000 0.02163 0.02164 2.82307 R15 2.53290 0.00002 0.00000 0.03804 0.03770 2.57061 R16 2.81840 0.00000 0.00000 -0.01045 -0.01045 2.80794 R17 2.52508 -0.00001 0.00000 -0.02614 -0.02653 2.49855 R18 2.52013 0.00002 0.00000 0.03717 0.03698 2.55711 R19 2.64959 0.00000 0.00000 0.00268 0.00268 2.65227 R20 2.78158 0.00000 0.00000 -0.00837 -0.00837 2.77320 R21 3.28587 -0.00001 0.00000 0.04023 0.04023 3.32609 R22 2.06182 -0.00001 0.00000 0.00230 0.00230 2.06412 R23 2.05622 0.00000 0.00000 -0.00091 -0.00091 2.05531 R24 2.06883 0.00000 0.00000 0.00682 0.00682 2.07565 R25 3.39900 0.00000 0.00000 -0.00377 -0.00377 3.39523 R26 2.76225 -0.00001 0.00000 -0.01090 -0.01090 2.75135 R27 2.76878 -0.00003 0.00000 0.02082 0.02082 2.78960 R28 2.06513 0.00000 0.00000 0.00017 0.00017 2.06530 R29 2.06177 0.00000 0.00000 -0.00152 -0.00152 2.06026 R30 2.05695 0.00000 0.00000 0.00060 0.00060 2.05755 R31 2.65177 0.00000 0.00000 0.02215 0.02208 2.67385 R32 2.65088 0.00000 0.00000 -0.01818 -0.01823 2.63266 R33 2.63254 0.00000 0.00000 -0.01943 -0.01946 2.61308 R34 2.05113 0.00000 0.00000 -0.00161 -0.00161 2.04953 R35 2.62659 0.00000 0.00000 0.01488 0.01493 2.64152 R36 2.05034 0.00000 0.00000 0.00045 0.00045 2.05079 R37 2.62711 0.00000 0.00000 -0.01597 -0.01590 2.61121 R38 2.54810 0.00000 0.00000 -0.00854 -0.00854 2.53955 R39 2.63081 0.00000 0.00000 0.01554 0.01557 2.64638 R40 2.04965 0.00000 0.00000 0.00081 0.00081 2.05046 R41 2.04918 0.00000 0.00000 0.00325 0.00325 2.05243 R42 2.52765 -0.00001 0.00000 -0.01146 -0.01146 2.51619 R43 2.06155 0.00000 0.00000 -0.01573 -0.01573 2.04582 R44 2.84252 0.00000 0.00000 -0.00778 -0.00778 2.83474 R45 2.05758 0.00000 0.00000 0.00830 0.00830 2.06588 R46 2.91213 0.00000 0.00000 -0.01736 -0.01736 2.89477 R47 2.70576 -0.00001 0.00000 -0.01016 -0.01016 2.69560 R48 2.08536 0.00000 0.00000 -0.00346 -0.00346 2.08190 R49 2.89663 0.00000 0.00000 -0.00427 -0.00427 2.89236 R50 2.07135 0.00000 0.00000 0.00031 0.00031 2.07166 R51 2.07383 0.00000 0.00000 0.00398 0.00398 2.07782 R52 2.91154 0.00000 0.00000 0.01032 0.01032 2.92187 R53 2.67624 0.00000 0.00000 -0.00999 -0.00999 2.66625 R54 2.09053 0.00000 0.00000 -0.00568 -0.00568 2.08485 R55 2.85771 0.00000 0.00000 -0.00390 -0.00390 2.85380 R56 2.07638 0.00000 0.00000 0.00031 0.00031 2.07669 R57 2.07005 0.00000 0.00000 0.00214 0.00214 2.07219 R58 2.54771 0.00000 0.00000 -0.00438 -0.00438 2.54332 R59 2.30153 -0.00001 0.00000 -0.00305 -0.00305 2.29848 R60 1.84589 0.00000 0.00000 -0.01001 -0.01001 1.83588 R61 1.84288 0.00000 0.00000 -0.00301 -0.00301 1.83987 R62 1.83283 0.00000 0.00000 0.00083 0.00083 1.83366 A1 1.93951 -0.00001 0.00000 -0.00923 -0.00943 1.93008 A2 1.93999 0.00000 0.00000 0.00064 0.00037 1.94036 A3 1.88091 0.00000 0.00000 -0.01908 -0.01923 1.86168 A4 1.91988 0.00000 0.00000 0.04110 0.04109 1.96097 A5 1.89225 0.00000 0.00000 0.01629 0.01645 1.90869 A6 1.88957 0.00000 0.00000 -0.03139 -0.03184 1.85773 A7 1.94307 0.00000 0.00000 0.03264 0.03264 1.97570 A8 1.93106 0.00000 0.00000 -0.01289 -0.01296 1.91810 A9 1.92114 0.00000 0.00000 -0.00623 -0.00632 1.91483 A10 1.88674 0.00000 0.00000 0.00144 0.00144 1.88818 A11 1.88538 0.00000 0.00000 -0.00915 -0.00917 1.87621 A12 1.89502 0.00000 0.00000 -0.00644 -0.00660 1.88843 A13 1.94859 0.00000 0.00000 -0.01046 -0.01008 1.93851 A14 1.92565 0.00000 0.00000 0.03599 0.03475 1.96040 A15 1.92534 0.00001 0.00000 0.06940 0.06841 1.99375 A16 1.88614 0.00000 0.00000 -0.01065 -0.01050 1.87564 A17 1.88370 0.00000 0.00000 -0.06405 -0.06351 1.82019 A18 1.89280 0.00000 0.00000 -0.02440 -0.02663 1.86618 A19 2.14479 -0.00002 0.00000 -0.13866 -0.14116 2.00363 A20 2.00730 0.00002 0.00000 0.11785 0.11361 2.12091 A21 2.13109 0.00000 0.00000 0.02145 0.01948 2.15057 A22 2.01894 0.00000 0.00000 0.01220 0.01267 2.03162 A23 2.10092 -0.00001 0.00000 -0.05181 -0.05241 2.04851 A24 2.16312 0.00001 0.00000 0.03891 0.03849 2.20161 A25 2.11940 0.00000 0.00000 -0.02432 -0.02459 2.09482 A26 2.16689 0.00000 0.00000 0.01495 0.01500 2.18189 A27 1.99688 0.00000 0.00000 0.00946 0.00950 2.00639 A28 2.05146 0.00000 0.00000 0.01361 0.01249 2.06395 A29 2.19924 0.00000 0.00000 0.01286 0.01210 2.21134 A30 2.04463 -0.00001 0.00000 0.02643 0.02670 2.07133 A31 2.03895 0.00001 0.00000 -0.03874 -0.03847 2.00048 A32 2.04424 0.00000 0.00000 -0.03263 -0.03219 2.01205 A33 2.06380 0.00002 0.00000 -0.02588 -0.02583 2.03797 A34 2.07650 -0.00001 0.00000 -0.01745 -0.01740 2.05910 A35 2.03002 0.00000 0.00000 0.03345 0.03322 2.06324 A36 1.88668 -0.00001 0.00000 0.01346 0.01343 1.90011 A37 1.88991 0.00000 0.00000 0.00015 0.00013 1.89004 A38 1.95424 0.00001 0.00000 0.01024 0.01021 1.96445 A39 1.92173 0.00000 0.00000 -0.00781 -0.00782 1.91391 A40 1.89592 0.00000 0.00000 -0.01734 -0.01738 1.87854 A41 1.91524 0.00000 0.00000 0.00129 0.00126 1.91650 A42 1.80411 -0.00001 0.00000 -0.03670 -0.03652 1.76758 A43 1.91918 0.00000 0.00000 0.01534 0.01520 1.93438 A44 1.82782 0.00001 0.00000 0.03389 0.03365 1.86147 A45 1.90513 0.00000 0.00000 0.00686 0.00701 1.91214 A46 1.88237 0.00000 0.00000 -0.00644 -0.00606 1.87631 A47 2.10165 0.00000 0.00000 -0.01666 -0.01705 2.08461 A48 1.84992 0.00000 0.00000 0.01827 0.01828 1.86820 A49 1.89070 0.00000 0.00000 -0.01971 -0.01969 1.87101 A50 1.88617 0.00000 0.00000 0.00146 0.00141 1.88758 A51 1.93030 0.00000 0.00000 -0.00067 -0.00056 1.92974 A52 1.94761 0.00000 0.00000 -0.00361 -0.00368 1.94394 A53 1.95465 0.00000 0.00000 0.00444 0.00439 1.95905 A54 2.08265 0.00000 0.00000 -0.01782 -0.01789 2.06476 A55 2.12773 0.00000 0.00000 0.03577 0.03572 2.16345 A56 2.07141 0.00000 0.00000 -0.01670 -0.01686 2.05455 A57 2.11364 0.00000 0.00000 0.00936 0.00932 2.12296 A58 2.08014 0.00000 0.00000 -0.01667 -0.01665 2.06349 A59 2.08934 0.00000 0.00000 0.00736 0.00738 2.09672 A60 2.06896 0.00000 0.00000 0.00547 0.00553 2.07450 A61 2.12483 0.00000 0.00000 -0.01253 -0.01258 2.11226 A62 2.08939 0.00000 0.00000 0.00708 0.00703 2.09641 A63 2.12871 0.00000 0.00000 -0.01290 -0.01328 2.11543 A64 2.07726 0.00000 0.00000 -0.00158 -0.00220 2.07506 A65 2.07722 0.00000 0.00000 0.01461 0.01396 2.09117 A66 2.07299 0.00000 0.00000 0.00680 0.00695 2.07995 A67 2.08888 0.00000 0.00000 0.01560 0.01551 2.10438 A68 2.12131 0.00000 0.00000 -0.02242 -0.02251 2.09880 A69 2.11047 0.00000 0.00000 0.00825 0.00828 2.11875 A70 2.09245 0.00000 0.00000 0.01054 0.01051 2.10295 A71 2.08021 0.00000 0.00000 -0.01871 -0.01874 2.06147 A72 2.19890 -0.00001 0.00000 -0.12672 -0.12736 2.07155 A73 2.02502 0.00001 0.00000 0.06685 0.06621 2.09123 A74 2.05906 0.00000 0.00000 0.05869 0.05806 2.11711 A75 2.16488 0.00000 0.00000 0.05407 0.05400 2.21888 A76 2.10738 0.00000 0.00000 -0.03087 -0.03094 2.07643 A77 2.01091 0.00000 0.00000 -0.02309 -0.02317 1.98775 A78 1.93045 -0.00001 0.00000 -0.04919 -0.04908 1.88137 A79 1.85221 0.00000 0.00000 0.00956 0.00940 1.86161 A80 1.89267 0.00000 0.00000 0.04649 0.04586 1.93853 A81 1.95283 0.00001 0.00000 0.01528 0.01535 1.96818 A82 1.91468 0.00000 0.00000 -0.02139 -0.02089 1.89379 A83 1.91934 0.00000 0.00000 0.00154 0.00111 1.92046 A84 2.02390 0.00001 0.00000 0.04012 0.04006 2.06395 A85 1.89407 0.00000 0.00000 0.01673 0.01685 1.91092 A86 1.90779 -0.00001 0.00000 -0.02352 -0.02340 1.88439 A87 1.87089 -0.00001 0.00000 -0.02523 -0.02578 1.84511 A88 1.89288 0.00000 0.00000 -0.00528 -0.00517 1.88771 A89 1.86820 0.00000 0.00000 -0.00582 -0.00592 1.86228 A90 1.96665 0.00000 0.00000 0.02665 0.02679 1.99344 A91 1.85973 0.00000 0.00000 -0.03222 -0.03243 1.82729 A92 1.90954 0.00000 0.00000 -0.01936 -0.01953 1.89001 A93 1.93260 0.00000 0.00000 0.01126 0.01149 1.94409 A94 1.88333 0.00000 0.00000 0.00335 0.00343 1.88676 A95 1.91174 0.00000 0.00000 0.00982 0.00930 1.92105 A96 1.95963 -0.00001 0.00000 0.00076 0.00055 1.96019 A97 1.90120 0.00000 0.00000 0.05167 0.05170 1.95290 A98 1.96337 0.00000 0.00000 -0.01447 -0.01447 1.94890 A99 1.87494 0.00000 0.00000 -0.01410 -0.01453 1.86041 A100 1.89562 0.00001 0.00000 -0.01108 -0.01126 1.88436 A101 1.86465 0.00000 0.00000 -0.01354 -0.01360 1.85105 A102 1.96213 0.00000 0.00000 -0.02169 -0.02175 1.94038 A103 2.18951 -0.00001 0.00000 0.00520 0.00514 2.19465 A104 2.13150 0.00001 0.00000 0.01668 0.01662 2.14812 A105 1.86043 0.00000 0.00000 -0.01807 -0.01807 1.84236 A106 1.84621 0.00001 0.00000 0.01099 0.01099 1.85720 A107 1.88981 0.00000 0.00000 -0.00722 -0.00722 1.88258 D1 3.10357 0.00000 0.00000 -0.04242 -0.04228 3.06128 D2 -1.08113 0.00000 0.00000 -0.02760 -0.02752 -1.10865 D3 1.01338 0.00000 0.00000 -0.04789 -0.04772 0.96566 D4 -1.03520 0.00000 0.00000 0.00434 0.00428 -1.03092 D5 1.06328 0.00000 0.00000 0.01916 0.01905 1.08233 D6 -3.12539 0.00000 0.00000 -0.00113 -0.00115 -3.12654 D7 1.03269 0.00000 0.00000 -0.04519 -0.04524 0.98745 D8 3.13118 0.00000 0.00000 -0.03037 -0.03047 3.10070 D9 -1.05749 0.00000 0.00000 -0.05066 -0.05068 -1.10816 D10 -3.08802 0.00000 0.00000 -0.03878 -0.03879 -3.12681 D11 -0.99027 0.00000 0.00000 -0.03484 -0.03534 -1.02561 D12 1.10071 0.00000 0.00000 0.00218 0.00297 1.10368 D13 1.03921 0.00000 0.00000 -0.06218 -0.06215 0.97706 D14 3.13696 0.00000 0.00000 -0.05823 -0.05870 3.07826 D15 -1.05524 0.00000 0.00000 -0.02122 -0.02039 -1.07564 D16 -1.02398 0.00000 0.00000 -0.05743 -0.05776 -1.08174 D17 1.07377 0.00000 0.00000 -0.05349 -0.05431 1.01946 D18 -3.11843 0.00000 0.00000 -0.01647 -0.01600 -3.13443 D19 2.22640 0.00000 0.00002 -0.07589 -0.07578 2.15062 D20 -0.92040 0.00000 0.00002 0.06155 0.06150 -0.85890 D21 -1.90111 -0.00001 0.00002 -0.05824 -0.05780 -1.95891 D22 1.23528 0.00000 0.00002 0.07920 0.07948 1.31476 D23 0.16372 0.00000 0.00002 -0.03366 -0.03392 0.12981 D24 -2.98307 0.00000 0.00002 0.10378 0.10336 -2.87971 D25 -3.12876 0.00000 0.00000 0.15395 0.14705 -2.98171 D26 -0.00811 0.00000 0.00000 0.11892 0.11373 0.10562 D27 0.01840 0.00000 0.00000 0.00669 0.00689 0.02529 D28 3.13904 0.00000 0.00000 -0.02834 -0.02643 3.11261 D29 3.10552 0.00000 0.00000 -0.08093 -0.09213 3.01338 D30 -0.04123 0.00000 0.00000 0.05478 0.05641 0.01518 D31 0.03669 0.00000 0.00000 -0.05838 -0.06015 -0.02346 D32 -3.11073 0.00000 0.00000 -0.03810 -0.03875 3.13370 D33 -3.08312 0.00000 0.00000 -0.02072 -0.02225 -3.10537 D34 0.05265 0.00000 0.00000 -0.00044 -0.00085 0.05180 D35 -2.22569 0.00000 0.00000 0.13222 0.13170 -2.09399 D36 0.89372 0.00000 0.00000 0.06847 0.06790 0.96162 D37 0.89315 0.00000 0.00000 0.09370 0.09426 0.98740 D38 -2.27063 0.00000 0.00000 0.02995 0.03046 -2.24017 D39 -0.06503 0.00000 0.00000 0.04511 0.04634 -0.01869 D40 3.08186 0.00000 0.00000 0.02665 0.02698 3.10884 D41 -2.34666 0.00000 0.00000 -0.01775 -0.01835 -2.36501 D42 0.85229 0.00000 0.00000 -0.04283 -0.04365 0.80864 D43 0.78947 0.00000 0.00000 0.00115 0.00198 0.79146 D44 -2.29476 0.00000 0.00000 -0.02393 -0.02332 -2.31808 D45 0.04221 0.00000 0.00000 0.02415 0.02555 0.06776 D46 -3.12941 0.00000 0.00000 0.04593 0.04645 -3.08296 D47 0.01101 0.00000 0.00000 -0.07382 -0.07610 -0.06508 D48 -3.10064 0.00000 0.00000 -0.09654 -0.09723 3.08531 D49 -3.03582 0.00000 0.00000 -0.03363 -0.03264 -3.06846 D50 0.61597 0.00000 0.00000 -0.02266 -0.02229 0.59368 D51 0.07856 0.00000 0.00000 -0.01310 -0.01347 0.06509 D52 -2.55284 0.00000 0.00000 -0.00212 -0.00312 -2.55596 D53 0.92829 0.00000 0.00001 0.01415 0.01427 0.94256 D54 3.00990 0.00000 0.00001 0.01249 0.01259 3.02248 D55 -1.15942 0.00000 0.00001 0.02064 0.02075 -1.13868 D56 -2.71008 0.00000 0.00001 -0.01069 -0.01077 -2.72084 D57 -0.62848 0.00000 0.00001 -0.01235 -0.01245 -0.64093 D58 1.48539 0.00000 0.00001 -0.00420 -0.00429 1.48110 D59 -1.36107 0.00000 0.00000 -0.00820 -0.00844 -1.36951 D60 0.67106 0.00000 0.00000 -0.01267 -0.01298 0.65808 D61 2.95258 0.00001 0.00000 0.00051 0.00075 2.95333 D62 2.28108 0.00000 0.00000 0.01918 0.01916 2.30024 D63 -1.96997 -0.00001 0.00000 0.01472 0.01462 -1.95536 D64 0.31155 0.00000 0.00000 0.02790 0.02834 0.33989 D65 -3.09939 0.00000 0.00000 -0.00375 -0.00375 -3.10314 D66 -1.02739 0.00000 0.00000 -0.00478 -0.00487 -1.03226 D67 1.09385 0.00000 0.00000 -0.01013 -0.01019 1.08366 D68 1.14175 0.00000 0.00000 -0.00565 -0.00560 1.13615 D69 -3.06944 0.00000 0.00000 -0.00669 -0.00672 -3.07616 D70 -0.94820 0.00000 0.00000 -0.01203 -0.01204 -0.96023 D71 -1.16992 0.00000 0.00000 0.01575 0.01584 -1.15408 D72 0.90208 0.00000 0.00000 0.01472 0.01472 0.91680 D73 3.02331 0.00000 0.00000 0.00937 0.00941 3.03272 D74 -3.10351 0.00000 0.00000 -0.00430 -0.00386 -3.10737 D75 0.04966 0.00000 0.00000 -0.00974 -0.00937 0.04029 D76 -0.01741 0.00000 0.00000 0.02171 0.02160 0.00419 D77 3.13576 0.00000 0.00000 0.01627 0.01609 -3.13134 D78 3.08763 0.00000 0.00000 0.00525 0.00560 3.09323 D79 -0.04223 0.00000 0.00000 -0.00213 -0.00194 -0.04418 D80 0.00304 0.00000 0.00000 -0.01962 -0.01952 -0.01648 D81 -3.12682 0.00000 0.00000 -0.02700 -0.02706 3.12930 D82 0.01742 0.00000 0.00000 -0.00359 -0.00357 0.01385 D83 -3.12626 0.00000 0.00000 0.00560 0.00546 -3.12080 D84 -3.13581 0.00000 0.00000 0.00173 0.00189 -3.13392 D85 0.00369 0.00000 0.00000 0.01091 0.01092 0.01462 D86 -0.00308 0.00000 0.00000 -0.01730 -0.01727 -0.02035 D87 3.13622 0.00000 0.00000 0.04470 0.04445 -3.10252 D88 3.14056 0.00000 0.00000 -0.02627 -0.02619 3.11436 D89 -0.00333 0.00000 0.00000 0.03573 0.03552 0.03219 D90 -0.01085 0.00000 0.00000 0.01937 0.01933 0.00848 D91 3.13299 0.00000 0.00000 0.02790 0.02807 -3.12212 D92 3.13304 0.00000 0.00000 -0.04261 -0.04293 3.09011 D93 -0.00631 0.00000 0.00000 -0.03409 -0.03419 -0.04049 D94 0.01076 0.00000 0.00000 -0.00040 -0.00037 0.01039 D95 3.14070 0.00000 0.00000 0.00712 0.00719 -3.13529 D96 -3.13312 0.00000 0.00000 -0.00904 -0.00903 3.14103 D97 -0.00318 0.00000 0.00000 -0.00152 -0.00147 -0.00465 D98 3.12234 0.00000 0.00000 -0.07952 -0.07942 3.04293 D99 -0.02516 0.00000 0.00000 -0.05503 -0.05503 -0.08019 D100 0.00332 0.00000 0.00000 -0.01469 -0.01468 -0.01136 D101 3.13901 0.00000 0.00000 0.00980 0.00970 -3.13448 D102 -2.05536 0.00000 0.00000 -0.00712 -0.00670 -2.06205 D103 2.10632 0.00000 0.00000 -0.00349 -0.00322 2.10310 D104 0.04491 0.00000 0.00000 -0.03389 -0.03450 0.01041 D105 1.09185 0.00000 0.00000 -0.03034 -0.02998 1.06187 D106 -1.02966 0.00000 0.00000 -0.02671 -0.02650 -1.05617 D107 -3.09107 0.00000 0.00000 -0.05711 -0.05779 3.13433 D108 3.08920 0.00000 -0.00001 0.03079 0.03080 3.12000 D109 -1.08816 0.00000 -0.00001 0.03792 0.03842 -1.04973 D110 0.94364 0.00000 0.00000 0.02741 0.02771 0.97135 D111 -1.13298 0.00000 -0.00001 0.02028 0.02004 -1.11294 D112 0.97285 0.00000 -0.00001 0.02741 0.02767 1.00052 D113 3.00465 0.00000 -0.00001 0.01690 0.01695 3.02160 D114 1.00214 0.00000 -0.00001 0.01758 0.01701 1.01915 D115 3.10796 0.00000 0.00000 0.02471 0.02463 3.13260 D116 -1.14342 0.00000 0.00000 0.01420 0.01392 -1.12950 D117 3.02679 0.00000 0.00001 -0.00601 -0.00592 3.02087 D118 0.91969 0.00000 0.00001 0.03918 0.03932 0.95900 D119 -1.21276 0.00000 0.00001 0.05496 0.05477 -1.15800 D120 -1.20550 0.00000 0.00000 0.02468 0.02448 -1.18102 D121 2.95483 0.00000 0.00000 0.01625 0.01635 2.97117 D122 0.88954 0.00000 0.00000 0.03290 0.03251 0.92204 D123 2.95943 0.00000 0.00000 -0.00425 -0.00408 2.95536 D124 0.83658 0.00000 0.00000 -0.01268 -0.01222 0.82436 D125 -1.22871 0.00000 0.00000 0.00397 0.00395 -1.22477 D126 0.94787 0.00000 0.00000 0.01817 0.01810 0.96597 D127 -1.17499 0.00000 0.00000 0.00974 0.00996 -1.16503 D128 3.04291 0.00000 0.00000 0.02639 0.02612 3.06903 D129 -3.13813 0.00000 0.00000 -0.00039 -0.00051 -3.13864 D130 -1.06365 0.00000 0.00000 0.01647 0.01661 -1.04704 D131 1.00033 0.00000 0.00000 0.02459 0.02452 1.02485 D132 -1.05714 0.00000 0.00000 -0.01584 -0.01586 -1.07300 D133 1.01734 0.00000 0.00000 0.00102 0.00126 1.01860 D134 3.08132 0.00000 0.00000 0.00914 0.00917 3.09049 D135 1.03497 0.00000 0.00000 0.00487 0.00470 1.03967 D136 3.10945 0.00000 0.00000 0.02173 0.02182 3.13127 D137 -1.10975 0.00000 0.00000 0.02985 0.02973 -1.08003 D138 -3.12638 0.00000 0.00000 0.01275 0.01278 -3.11359 D139 1.01247 0.00000 0.00000 -0.00594 -0.00580 1.00666 D140 -1.06253 0.00000 0.00000 -0.02314 -0.02330 -1.08584 D141 -2.81323 0.00000 0.00000 0.01508 0.01497 -2.79826 D142 0.33912 0.00000 0.00000 -0.00467 -0.00476 0.33436 D143 1.38011 0.00000 0.00000 -0.03995 -0.03980 1.34031 D144 -1.75073 0.00000 0.00000 -0.05971 -0.05952 -1.81025 D145 -0.63079 0.00000 0.00000 -0.01117 -0.01126 -0.64205 D146 2.52156 0.00000 0.00000 -0.03092 -0.03098 2.49058 D147 -3.10780 0.00000 0.00000 -0.00681 -0.00686 -3.11466 D148 0.02345 0.00000 0.00000 0.01212 0.01217 0.03562 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 1.155550 0.001800 NO RMS Displacement 0.265917 0.001200 NO Predicted change in Energy=-6.057287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.117388 -2.976858 -0.600306 2 6 0 0.211687 -3.895339 0.626576 3 1 0 0.423296 -3.355734 1.553090 4 1 0 -0.721352 -4.437495 0.755365 5 1 0 1.017304 -4.628536 0.479748 6 6 0 -0.065707 -3.799044 -1.873533 7 1 0 -0.118929 -3.152216 -2.755591 8 1 0 0.754605 -4.505969 -2.033522 9 1 0 -0.998783 -4.379046 -1.905750 10 6 0 -0.985371 -1.924272 -0.421432 11 6 0 -0.546739 -0.571292 -0.541391 12 6 0 -1.471688 0.414735 -0.191481 13 7 0 -2.722815 0.062646 0.209953 14 6 0 -3.033532 -1.222247 0.235644 15 7 0 -2.206563 -2.259708 -0.030522 16 7 0 -4.343154 -1.591760 0.579483 17 6 0 -4.617495 -3.029358 0.687426 18 1 0 -3.899331 -3.475050 1.379296 19 1 0 -5.625874 -3.156298 1.074697 20 1 0 -4.519960 -3.550277 -0.274648 21 16 0 -5.657002 -0.528448 0.088468 22 6 0 -5.540958 0.768216 1.326713 23 1 0 -6.353786 1.471998 1.130611 24 1 0 -5.669807 0.296128 2.300959 25 1 0 -4.568330 1.247156 1.226163 26 8 0 -5.403149 0.033153 -1.230607 27 8 0 -6.912148 -1.265697 0.333867 28 6 0 -1.215486 1.877751 -0.234380 29 6 0 -1.641064 2.665737 0.861073 30 6 0 -1.473854 4.038294 0.875567 31 6 0 -0.883818 4.657802 -0.229876 32 6 0 -0.448205 3.921739 -1.315144 33 6 0 -0.612276 2.531005 -1.306872 34 1 0 -0.258307 1.968787 -2.166075 35 1 0 0.024731 4.411385 -2.160085 36 9 0 -0.679479 5.985659 -0.197702 37 1 0 -1.786641 4.630862 1.729236 38 1 0 -2.102953 2.164576 1.704738 39 6 0 0.869858 -0.342833 -0.957090 40 6 0 1.677338 0.325025 -0.135591 41 6 0 3.149396 0.558782 -0.304844 42 6 0 3.867301 -0.103620 0.875150 43 6 0 5.395470 -0.034011 0.925133 44 6 0 6.103903 -0.845256 -0.184233 45 6 0 7.608255 -0.750010 -0.092249 46 8 0 8.188692 -1.081014 -1.260534 47 1 0 9.145295 -1.016775 -1.103671 48 8 0 8.240042 -0.412258 0.890688 49 1 0 5.853437 -1.914074 -0.133701 50 1 0 5.804329 -0.510489 -1.184545 51 8 0 5.733809 -0.512812 2.208478 52 1 0 6.703287 -0.454826 2.276910 53 1 0 5.697458 1.022221 0.823391 54 1 0 3.518795 0.344001 1.813229 55 1 0 3.571483 -1.162293 0.901153 56 8 0 3.337412 1.972287 -0.342401 57 1 0 4.292115 2.145734 -0.340486 58 1 0 3.517881 0.104095 -1.238228 59 1 0 1.263893 0.751948 0.781971 60 1 0 1.240548 -0.786566 -1.872356 61 1 0 1.066972 -2.426218 -0.655570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1670443 0.0554187 0.0444851 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3621.2224258969 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.29D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.013666 0.001990 -0.015917 Ang= -2.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.74140539 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008993905 -0.003564958 0.010585812 2 6 -0.003361405 -0.002185393 0.002595370 3 1 0.001345266 0.000905145 -0.002603060 4 1 0.003376143 0.000042193 0.004663810 5 1 0.001321789 0.000959221 -0.000233758 6 6 -0.006396609 0.012822838 0.004346285 7 1 -0.002602624 0.000243903 -0.002942399 8 1 0.000183006 -0.002684641 -0.001538661 9 1 0.005142182 -0.005061674 -0.001961462 10 6 -0.008884612 -0.015045139 -0.020756447 11 6 -0.012825244 0.004589812 0.012081425 12 6 0.005036030 0.009017220 0.007400030 13 7 -0.002414353 -0.002572636 -0.011512841 14 6 -0.007593974 -0.000666785 0.012149315 15 7 -0.001909108 0.002559204 -0.003576112 16 7 0.001414643 0.003713903 -0.004325852 17 6 0.001515988 0.002978860 0.005349674 18 1 0.001168111 0.000978885 -0.001442238 19 1 0.001303581 0.001432031 0.000571329 20 1 0.002023148 0.000121208 -0.001468689 21 16 0.012107528 -0.002673926 0.010945929 22 6 0.000793603 -0.000098886 -0.000421190 23 1 -0.000590809 0.000529644 0.000934221 24 1 0.000786448 -0.000665826 -0.001077306 25 1 0.000030447 -0.000396527 0.000286117 26 8 -0.006668600 0.002416686 -0.002423258 27 8 -0.009324739 -0.008407764 -0.006919529 28 6 0.012715454 -0.004034931 -0.004226218 29 6 -0.005469949 0.001040115 0.009207905 30 6 0.000498452 0.002480618 -0.005893260 31 6 0.004455820 -0.008614689 0.003008786 32 6 -0.006278997 0.001027817 0.005165220 33 6 -0.005763589 0.003745300 -0.003693302 34 1 0.001123017 -0.000213479 0.000891990 35 1 0.001159355 0.000071441 -0.000980884 36 9 0.000786767 0.003056443 -0.001985645 37 1 -0.000385777 0.000635632 -0.001154473 38 1 0.001234118 -0.000210995 -0.000480856 39 6 0.019750664 0.001087762 -0.006545898 40 6 -0.001455583 -0.001658989 -0.010000928 41 6 -0.001749352 -0.001564900 0.000421658 42 6 -0.000556229 -0.004542816 0.004585157 43 6 -0.000800793 0.003057037 0.003704555 44 6 0.002507017 0.002432972 -0.001755587 45 6 0.004758133 0.005941528 0.000351780 46 8 -0.000324214 -0.001828135 -0.000120387 47 1 -0.005255729 -0.002768541 -0.002325740 48 8 -0.001528339 -0.001678972 0.000232262 49 1 0.004461613 -0.000057256 0.000281364 50 1 0.000192219 -0.000062727 -0.000036574 51 8 -0.000889817 -0.005384716 -0.000449378 52 1 -0.000890075 -0.000378123 -0.000865167 53 1 -0.001974784 -0.000803855 -0.002255499 54 1 0.000393633 0.001619743 0.000101745 55 1 0.000228809 -0.001063819 -0.000971551 56 8 -0.000185977 -0.000431743 -0.002968070 57 1 0.000522943 0.000407513 -0.000547506 58 1 0.000054331 0.003857930 0.002040438 59 1 -0.002912927 -0.000124256 0.000331229 60 1 -0.002845782 0.003429691 -0.000217433 61 1 0.000455828 0.002244798 0.008443752 ------------------------------------------------------------------- Cartesian Forces: Max 0.020756447 RMS 0.004875490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043978341 RMS 0.004957478 Search for a local minimum. Step number 43 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 ITU= 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 ITU= 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99937. Iteration 1 RMS(Cart)= 0.25232148 RMS(Int)= 0.01111103 Iteration 2 RMS(Cart)= 0.03789360 RMS(Int)= 0.00029298 Iteration 3 RMS(Cart)= 0.00102009 RMS(Int)= 0.00000062 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90166 0.00323 0.00648 0.00000 0.00648 2.90814 R2 2.88493 0.00380 0.02845 0.00000 0.02845 2.91338 R3 2.90060 -0.00202 -0.02386 0.00000 -0.02386 2.87674 R4 2.07695 -0.00791 -0.00860 0.00000 -0.00860 2.06835 R5 2.06524 0.00179 0.00566 0.00000 0.00566 2.07090 R6 2.05371 0.00554 0.01308 0.00000 0.01308 2.06679 R7 2.07711 -0.00163 -0.00618 0.00000 -0.00618 2.07093 R8 2.06944 0.00251 0.00214 0.00000 0.00214 2.07158 R9 2.06858 0.00099 0.00248 0.00000 0.00248 2.07106 R10 2.07704 -0.00149 -0.00819 0.00000 -0.00819 2.06885 R11 2.69731 0.01001 -0.02850 0.00000 -0.02850 2.66881 R12 2.50461 0.00260 0.02738 0.00000 0.02738 2.53199 R13 2.63901 0.00802 0.04067 0.00000 0.04067 2.67968 R14 2.82307 0.00046 -0.02162 0.00000 -0.02162 2.80145 R15 2.57061 -0.01008 -0.03768 0.00000 -0.03768 2.53293 R16 2.80794 0.00049 0.01045 0.00000 0.01045 2.81839 R17 2.49855 0.00104 0.02651 0.00000 0.02651 2.52507 R18 2.55711 -0.00646 -0.03695 0.00000 -0.03695 2.52016 R19 2.65227 0.00322 -0.00268 0.00000 -0.00268 2.64959 R20 2.77320 0.00076 0.00837 0.00000 0.00837 2.78157 R21 3.32609 -0.00960 -0.04020 0.00000 -0.04020 3.28589 R22 2.06412 -0.00117 -0.00230 0.00000 -0.00230 2.06182 R23 2.05531 0.00175 0.00091 0.00000 0.00091 2.05622 R24 2.07565 -0.00220 -0.00682 0.00000 -0.00682 2.06883 R25 3.39523 0.00104 0.00377 0.00000 0.00377 3.39900 R26 2.75135 0.00678 0.01089 0.00000 0.01089 2.76224 R27 2.78960 -0.01255 -0.02080 0.00000 -0.02080 2.76880 R28 2.06530 -0.00013 -0.00017 0.00000 -0.00017 2.06513 R29 2.06026 0.00050 0.00151 0.00000 0.00151 2.06177 R30 2.05755 -0.00011 -0.00060 0.00000 -0.00060 2.05695 R31 2.67385 -0.00439 -0.02207 0.00000 -0.02207 2.65178 R32 2.63266 0.00434 0.01822 0.00000 0.01822 2.65087 R33 2.61308 0.00524 0.01945 0.00000 0.01945 2.63253 R34 2.04953 0.00068 0.00161 0.00000 0.00161 2.05113 R35 2.64152 -0.00302 -0.01492 0.00000 -0.01492 2.62660 R36 2.05079 -0.00001 -0.00045 0.00000 -0.00045 2.05034 R37 2.61121 0.00464 0.01589 0.00000 0.01589 2.62710 R38 2.53955 0.00273 0.00854 0.00000 0.00854 2.54809 R39 2.64638 -0.00380 -0.01556 0.00000 -0.01556 2.63082 R40 2.05046 -0.00023 -0.00081 0.00000 -0.00081 2.04965 R41 2.05243 -0.00075 -0.00325 0.00000 -0.00325 2.04918 R42 2.51619 0.00994 0.01146 0.00000 0.01146 2.52764 R43 2.04582 0.00348 0.01572 0.00000 0.01572 2.06154 R44 2.83474 0.00254 0.00777 0.00000 0.00777 2.84251 R45 2.06588 -0.00280 -0.00829 0.00000 -0.00829 2.05759 R46 2.89477 0.00553 0.01735 0.00000 0.01735 2.91212 R47 2.69560 0.00338 0.01016 0.00000 0.01016 2.70575 R48 2.08190 0.00151 0.00346 0.00000 0.00346 2.08536 R49 2.89236 0.00234 0.00427 0.00000 0.00427 2.89663 R50 2.07166 -0.00012 -0.00031 0.00000 -0.00031 2.07135 R51 2.07782 -0.00078 -0.00398 0.00000 -0.00398 2.07384 R52 2.92187 -0.00548 -0.01032 0.00000 -0.01032 2.91155 R53 2.66625 0.00438 0.00998 0.00000 0.00998 2.67624 R54 2.08485 0.00196 0.00567 0.00000 0.00567 2.09053 R55 2.85380 0.00254 0.00390 0.00000 0.00390 2.85770 R56 2.07669 -0.00014 -0.00031 0.00000 -0.00031 2.07638 R57 2.07219 -0.00012 -0.00214 0.00000 -0.00214 2.07005 R58 2.54332 0.00390 0.00438 0.00000 0.00438 2.54770 R59 2.29848 0.00077 0.00305 0.00000 0.00305 2.30153 R60 1.83588 0.00581 0.01001 0.00000 0.01001 1.84588 R61 1.83987 0.00119 0.00301 0.00000 0.00301 1.84288 R62 1.83366 -0.00021 -0.00083 0.00000 -0.00083 1.83283 A1 1.93008 0.00330 0.00943 0.00000 0.00943 1.93950 A2 1.94036 -0.00252 -0.00037 0.00000 -0.00037 1.93999 A3 1.86168 0.00026 0.01922 0.00000 0.01922 1.88090 A4 1.96097 -0.00222 -0.04106 0.00000 -0.04106 1.91990 A5 1.90869 -0.00192 -0.01644 0.00000 -0.01644 1.89226 A6 1.85773 0.00318 0.03182 0.00000 0.03182 1.88955 A7 1.97570 -0.00410 -0.03261 0.00000 -0.03261 1.94309 A8 1.91810 0.00279 0.01295 0.00000 0.01295 1.93106 A9 1.91483 0.00063 0.00631 0.00000 0.00631 1.92114 A10 1.88818 0.00015 -0.00144 0.00000 -0.00144 1.88674 A11 1.87621 0.00147 0.00916 0.00000 0.00916 1.88537 A12 1.88843 -0.00088 0.00659 0.00000 0.00659 1.89502 A13 1.93851 0.00159 0.01007 0.00000 0.01007 1.94858 A14 1.96040 -0.00269 -0.03473 0.00000 -0.03473 1.92567 A15 1.99375 -0.00885 -0.06837 0.00000 -0.06837 1.92538 A16 1.87564 0.00070 0.01050 0.00000 0.01050 1.88614 A17 1.82019 0.00528 0.06347 0.00000 0.06347 1.88366 A18 1.86618 0.00504 0.02661 0.00000 0.02661 1.89279 A19 2.00363 0.04398 0.14107 0.00000 0.14107 2.14470 A20 2.12091 -0.03545 -0.11354 0.00000 -0.11353 2.00737 A21 2.15057 -0.00808 -0.01947 0.00000 -0.01947 2.13110 A22 2.03162 -0.00625 -0.01267 0.00000 -0.01267 2.01895 A23 2.04851 0.02554 0.05238 0.00000 0.05238 2.10089 A24 2.20161 -0.01924 -0.03847 0.00000 -0.03847 2.16314 A25 2.09482 0.00791 0.02457 0.00000 0.02457 2.11939 A26 2.18189 -0.00292 -0.01499 0.00000 -0.01499 2.16690 A27 2.00639 -0.00497 -0.00950 0.00000 -0.00950 1.99689 A28 2.06395 -0.00056 -0.01249 0.00000 -0.01249 2.05147 A29 2.21134 -0.00361 -0.01209 0.00000 -0.01209 2.19925 A30 2.07133 -0.00574 -0.02669 0.00000 -0.02669 2.04464 A31 2.00048 0.00935 0.03844 0.00000 0.03844 2.03893 A32 2.01205 0.01062 0.03217 0.00000 0.03217 2.04422 A33 2.03797 0.00985 0.02581 0.00000 0.02581 2.06378 A34 2.05910 0.00183 0.01739 0.00000 0.01739 2.07649 A35 2.06324 -0.01185 -0.03320 0.00000 -0.03320 2.03004 A36 1.90011 -0.00160 -0.01343 0.00000 -0.01343 1.88669 A37 1.89004 -0.00056 -0.00013 0.00000 -0.00013 1.88991 A38 1.96445 -0.00080 -0.01020 0.00000 -0.01020 1.95424 A39 1.91391 0.00096 0.00781 0.00000 0.00781 1.92172 A40 1.87854 0.00182 0.01737 0.00000 0.01737 1.89591 A41 1.91650 0.00021 -0.00126 0.00000 -0.00126 1.91524 A42 1.76758 0.00736 0.03650 0.00000 0.03650 1.80408 A43 1.93438 -0.00294 -0.01519 0.00000 -0.01519 1.91919 A44 1.86147 -0.00766 -0.03363 0.00000 -0.03363 1.82784 A45 1.91214 -0.00042 -0.00700 0.00000 -0.00700 1.90513 A46 1.87631 0.00165 0.00605 0.00000 0.00605 1.88237 A47 2.08461 0.00287 0.01704 0.00000 0.01704 2.10164 A48 1.86820 -0.00214 -0.01827 0.00000 -0.01827 1.84993 A49 1.87101 0.00239 0.01968 0.00000 0.01968 1.89068 A50 1.88758 -0.00013 -0.00141 0.00000 -0.00141 1.88617 A51 1.92974 -0.00003 0.00056 0.00000 0.00056 1.93030 A52 1.94394 0.00080 0.00367 0.00000 0.00367 1.94761 A53 1.95905 -0.00090 -0.00439 0.00000 -0.00439 1.95466 A54 2.06476 0.00297 0.01788 0.00000 0.01788 2.08264 A55 2.16345 -0.00625 -0.03570 0.00000 -0.03570 2.12776 A56 2.05455 0.00327 0.01685 0.00000 0.01685 2.07140 A57 2.12296 -0.00194 -0.00931 0.00000 -0.00931 2.11365 A58 2.06349 0.00216 0.01664 0.00000 0.01664 2.08013 A59 2.09672 -0.00022 -0.00737 0.00000 -0.00737 2.08935 A60 2.07450 -0.00091 -0.00553 0.00000 -0.00553 2.06897 A61 2.11226 0.00187 0.01257 0.00000 0.01257 2.12483 A62 2.09641 -0.00095 -0.00702 0.00000 -0.00702 2.08939 A63 2.11543 0.00214 0.01327 0.00000 0.01327 2.12870 A64 2.07506 -0.00022 0.00220 0.00000 0.00220 2.07726 A65 2.09117 -0.00181 -0.01395 0.00000 -0.01395 2.07723 A66 2.07995 -0.00110 -0.00695 0.00000 -0.00695 2.07300 A67 2.10438 -0.00099 -0.01550 0.00000 -0.01550 2.08889 A68 2.09880 0.00209 0.02250 0.00000 0.02250 2.12130 A69 2.11875 -0.00145 -0.00828 0.00000 -0.00828 2.11048 A70 2.10295 -0.00047 -0.01050 0.00000 -0.01050 2.09245 A71 2.06147 0.00192 0.01873 0.00000 0.01873 2.08020 A72 2.07155 0.01964 0.12728 0.00000 0.12728 2.19882 A73 2.09123 -0.01034 -0.06617 0.00000 -0.06617 2.02506 A74 2.11711 -0.00902 -0.05802 0.00000 -0.05802 2.05909 A75 2.21888 -0.00591 -0.05396 0.00000 -0.05396 2.16492 A76 2.07643 0.00376 0.03092 0.00000 0.03092 2.10736 A77 1.98775 0.00216 0.02315 0.00000 0.02315 2.01090 A78 1.88137 0.00668 0.04905 0.00000 0.04905 1.93042 A79 1.86161 -0.00128 -0.00940 0.00000 -0.00940 1.85221 A80 1.93853 -0.00430 -0.04583 0.00000 -0.04583 1.89270 A81 1.96818 -0.00320 -0.01534 0.00000 -0.01534 1.95284 A82 1.89379 0.00074 0.02088 0.00000 0.02088 1.91467 A83 1.92046 0.00128 -0.00111 0.00000 -0.00111 1.91935 A84 2.06395 -0.00618 -0.04003 0.00000 -0.04003 2.02392 A85 1.91092 0.00028 -0.01684 0.00000 -0.01684 1.89408 A86 1.88439 0.00298 0.02339 0.00000 0.02339 1.90778 A87 1.84511 0.00312 0.02576 0.00000 0.02576 1.87087 A88 1.88771 0.00106 0.00517 0.00000 0.00517 1.89287 A89 1.86228 -0.00094 0.00592 0.00000 0.00592 1.86820 A90 1.99344 -0.00443 -0.02677 0.00000 -0.02677 1.96666 A91 1.82729 0.00538 0.03241 0.00000 0.03241 1.85970 A92 1.89001 0.00164 0.01952 0.00000 0.01952 1.90953 A93 1.94409 -0.00160 -0.01148 0.00000 -0.01148 1.93261 A94 1.88676 0.00048 -0.00343 0.00000 -0.00343 1.88333 A95 1.92105 -0.00133 -0.00930 0.00000 -0.00930 1.91175 A96 1.96019 -0.00111 -0.00055 0.00000 -0.00055 1.95963 A97 1.95290 -0.00381 -0.05167 0.00000 -0.05167 1.90123 A98 1.94890 0.00116 0.01446 0.00000 0.01446 1.96336 A99 1.86041 0.00282 0.01452 0.00000 0.01452 1.87493 A100 1.88436 0.00046 0.01125 0.00000 0.01125 1.89562 A101 1.85105 0.00076 0.01359 0.00000 0.01359 1.86465 A102 1.94038 0.00641 0.02173 0.00000 0.02173 1.96211 A103 2.19465 -0.00122 -0.00514 0.00000 -0.00514 2.18951 A104 2.14812 -0.00518 -0.01661 0.00000 -0.01661 2.13151 A105 1.84236 0.00485 0.01806 0.00000 0.01806 1.86042 A106 1.85720 -0.00089 -0.01098 0.00000 -0.01098 1.84622 A107 1.88258 0.00151 0.00722 0.00000 0.00722 1.88980 D1 3.06128 0.00074 0.04226 0.00000 0.04226 3.10354 D2 -1.10865 0.00014 0.02750 0.00000 0.02750 -1.08115 D3 0.96566 0.00114 0.04769 0.00000 0.04769 1.01335 D4 -1.03092 -0.00155 -0.00428 0.00000 -0.00428 -1.03520 D5 1.08233 -0.00214 -0.01904 0.00000 -0.01904 1.06329 D6 -3.12654 -0.00114 0.00115 0.00000 0.00115 -3.12539 D7 0.98745 0.00108 0.04521 0.00000 0.04521 1.03266 D8 3.10070 0.00048 0.03045 0.00000 0.03045 3.13116 D9 -1.10816 0.00148 0.05064 0.00000 0.05064 -1.05752 D10 -3.12681 -0.00049 0.03877 0.00000 0.03877 -3.08804 D11 -1.02561 -0.00033 0.03532 0.00000 0.03532 -0.99030 D12 1.10368 -0.00248 -0.00297 0.00000 -0.00297 1.10071 D13 0.97706 0.00194 0.06211 0.00000 0.06211 1.03917 D14 3.07826 0.00211 0.05866 0.00000 0.05866 3.13692 D15 -1.07564 -0.00004 0.02038 0.00000 0.02038 -1.05526 D16 -1.08174 0.00061 0.05772 0.00000 0.05772 -1.02401 D17 1.01946 0.00077 0.05427 0.00000 0.05427 1.07373 D18 -3.13443 -0.00138 0.01599 0.00000 0.01599 -3.11844 D19 2.15062 0.00242 0.07573 0.00000 0.07573 2.22635 D20 -0.85890 -0.00100 -0.06146 0.00000 -0.06146 -0.92036 D21 -1.95891 0.00317 0.05776 0.00000 0.05776 -1.90115 D22 1.31476 -0.00024 -0.07943 0.00000 -0.07943 1.23533 D23 0.12981 0.00159 0.03390 0.00000 0.03390 0.16370 D24 -2.87971 -0.00183 -0.10329 0.00000 -0.10329 -2.98300 D25 -2.98171 -0.00024 -0.14696 0.00000 -0.14695 -3.12866 D26 0.10562 0.00019 -0.11366 0.00000 -0.11365 -0.00804 D27 0.02529 0.00101 -0.00688 0.00000 -0.00688 0.01840 D28 3.11261 0.00144 0.02642 0.00000 0.02642 3.13902 D29 3.01338 0.00518 0.09208 0.00000 0.09208 3.10547 D30 0.01518 -0.00223 -0.05638 0.00000 -0.05638 -0.04120 D31 -0.02346 0.00108 0.06012 0.00000 0.06012 0.03665 D32 3.13370 0.00027 0.03873 0.00000 0.03873 -3.11075 D33 -3.10537 -0.00102 0.02224 0.00000 0.02224 -3.08313 D34 0.05180 -0.00184 0.00085 0.00000 0.00085 0.05265 D35 -2.09399 -0.00149 -0.13162 0.00000 -0.13162 -2.22561 D36 0.96162 0.00170 -0.06786 0.00000 -0.06786 0.89376 D37 0.98740 -0.00035 -0.09420 0.00000 -0.09420 0.89320 D38 -2.24017 0.00284 -0.03044 0.00000 -0.03044 -2.27061 D39 -0.01869 -0.00185 -0.04631 0.00000 -0.04632 -0.06500 D40 3.10884 -0.00111 -0.02696 0.00000 -0.02696 3.08187 D41 -2.36501 -0.00027 0.01834 0.00000 0.01834 -2.34667 D42 0.80864 0.00001 0.04362 0.00000 0.04362 0.85227 D43 0.79146 -0.00115 -0.00198 0.00000 -0.00198 0.78947 D44 -2.31808 -0.00087 0.02330 0.00000 0.02330 -2.29478 D45 0.06776 0.00038 -0.02553 0.00000 -0.02553 0.04222 D46 -3.08296 -0.00088 -0.04642 0.00000 -0.04642 -3.12938 D47 -0.06508 0.00148 0.07605 0.00000 0.07605 0.01097 D48 3.08531 0.00276 0.09717 0.00000 0.09717 -3.10070 D49 -3.06846 -0.00125 0.03262 0.00000 0.03262 -3.03584 D50 0.59368 0.00266 0.02228 0.00000 0.02227 0.61595 D51 0.06509 -0.00241 0.01346 0.00000 0.01346 0.07855 D52 -2.55596 0.00150 0.00311 0.00000 0.00311 -2.55284 D53 0.94256 0.00044 -0.01426 0.00000 -0.01426 0.92830 D54 3.02248 0.00036 -0.01258 0.00000 -0.01258 3.00990 D55 -1.13868 -0.00027 -0.02073 0.00000 -0.02073 -1.15941 D56 -2.72084 0.00074 0.01076 0.00000 0.01076 -2.71009 D57 -0.64093 0.00066 0.01244 0.00000 0.01244 -0.62849 D58 1.48110 0.00002 0.00428 0.00000 0.00428 1.48538 D59 -1.36951 0.00112 0.00843 0.00000 0.00843 -1.36107 D60 0.65808 0.00328 0.01297 0.00000 0.01297 0.67106 D61 2.95333 -0.00108 -0.00075 0.00000 -0.00075 2.95259 D62 2.30024 -0.00151 -0.01915 0.00000 -0.01915 2.28109 D63 -1.95536 0.00065 -0.01461 0.00000 -0.01461 -1.96997 D64 0.33989 -0.00371 -0.02833 0.00000 -0.02833 0.31156 D65 -3.10314 0.00151 0.00375 0.00000 0.00375 -3.09939 D66 -1.03226 0.00160 0.00487 0.00000 0.00487 -1.02739 D67 1.08366 0.00182 0.01018 0.00000 0.01018 1.09384 D68 1.13615 0.00134 0.00560 0.00000 0.00560 1.14174 D69 -3.07616 0.00143 0.00672 0.00000 0.00672 -3.06944 D70 -0.96023 0.00165 0.01203 0.00000 0.01203 -0.94821 D71 -1.15408 -0.00329 -0.01583 0.00000 -0.01583 -1.16991 D72 0.91680 -0.00320 -0.01471 0.00000 -0.01471 0.90209 D73 3.03272 -0.00298 -0.00940 0.00000 -0.00940 3.02332 D74 -3.10737 -0.00012 0.00386 0.00000 0.00386 -3.10351 D75 0.04029 -0.00002 0.00937 0.00000 0.00937 0.04966 D76 0.00419 -0.00056 -0.02159 0.00000 -0.02159 -0.01740 D77 -3.13134 -0.00047 -0.01608 0.00000 -0.01608 3.13577 D78 3.09323 0.00022 -0.00560 0.00000 -0.00560 3.08763 D79 -0.04418 0.00033 0.00194 0.00000 0.00194 -0.04223 D80 -0.01648 0.00050 0.01951 0.00000 0.01951 0.00303 D81 3.12930 0.00062 0.02704 0.00000 0.02704 -3.12684 D82 0.01385 0.00004 0.00356 0.00000 0.00356 0.01742 D83 -3.12080 -0.00022 -0.00546 0.00000 -0.00546 -3.12626 D84 -3.13392 -0.00006 -0.00189 0.00000 -0.00189 -3.13581 D85 0.01462 -0.00031 -0.01092 0.00000 -0.01092 0.00370 D86 -0.02035 0.00056 0.01726 0.00000 0.01726 -0.00309 D87 -3.10252 -0.00151 -0.04442 0.00000 -0.04442 3.13625 D88 3.11436 0.00082 0.02618 0.00000 0.02618 3.14054 D89 0.03219 -0.00124 -0.03550 0.00000 -0.03550 -0.00331 D90 0.00848 -0.00062 -0.01932 0.00000 -0.01932 -0.01083 D91 -3.12212 -0.00091 -0.02805 0.00000 -0.02805 3.13301 D92 3.09011 0.00151 0.04290 0.00000 0.04290 3.13301 D93 -0.04049 0.00123 0.03417 0.00000 0.03417 -0.00633 D94 0.01039 0.00006 0.00037 0.00000 0.00037 0.01076 D95 -3.13529 -0.00005 -0.00719 0.00000 -0.00719 3.14071 D96 3.14103 0.00032 0.00902 0.00000 0.00902 -3.13313 D97 -0.00465 0.00021 0.00147 0.00000 0.00147 -0.00318 D98 3.04293 0.00288 0.07937 0.00000 0.07937 3.12229 D99 -0.08019 0.00255 0.05500 0.00000 0.05500 -0.02519 D100 -0.01136 -0.00032 0.01467 0.00000 0.01467 0.00331 D101 -3.13448 -0.00065 -0.00970 0.00000 -0.00970 3.13901 D102 -2.06205 -0.00109 0.00669 0.00000 0.00669 -2.05536 D103 2.10310 -0.00023 0.00321 0.00000 0.00321 2.10632 D104 0.01041 0.00144 0.03448 0.00000 0.03448 0.04489 D105 1.06187 -0.00075 0.02996 0.00000 0.02996 1.09183 D106 -1.05617 0.00011 0.02649 0.00000 0.02649 -1.02968 D107 3.13433 0.00179 0.05775 0.00000 0.05775 -3.09110 D108 3.12000 -0.00067 -0.03078 0.00000 -0.03078 3.08922 D109 -1.04973 -0.00077 -0.03840 0.00000 -0.03840 -1.08813 D110 0.97135 -0.00010 -0.02769 0.00000 -0.02769 0.94366 D111 -1.11294 0.00017 -0.02003 0.00000 -0.02003 -1.13296 D112 1.00052 0.00007 -0.02765 0.00000 -0.02765 0.97287 D113 3.02160 0.00075 -0.01694 0.00000 -0.01694 3.00466 D114 1.01915 0.00021 -0.01700 0.00000 -0.01700 1.00215 D115 3.13260 0.00011 -0.02462 0.00000 -0.02462 3.10798 D116 -1.12950 0.00078 -0.01391 0.00000 -0.01391 -1.14341 D117 3.02087 0.00352 0.00592 0.00000 0.00592 3.02679 D118 0.95900 -0.00202 -0.03929 0.00000 -0.03929 0.91971 D119 -1.15800 -0.00170 -0.05473 0.00000 -0.05473 -1.21273 D120 -1.18102 -0.00038 -0.02447 0.00000 -0.02447 -1.20549 D121 2.97117 0.00050 -0.01634 0.00000 -0.01634 2.95484 D122 0.92204 -0.00147 -0.03249 0.00000 -0.03249 0.88956 D123 2.95536 0.00091 0.00408 0.00000 0.00407 2.95943 D124 0.82436 0.00179 0.01221 0.00000 0.01221 0.83657 D125 -1.22477 -0.00018 -0.00394 0.00000 -0.00394 -1.22871 D126 0.96597 -0.00001 -0.01809 0.00000 -0.01809 0.94788 D127 -1.16503 0.00087 -0.00996 0.00000 -0.00996 -1.17498 D128 3.06903 -0.00109 -0.02611 0.00000 -0.02611 3.04292 D129 -3.13864 -0.00068 0.00051 0.00000 0.00051 -3.13813 D130 -1.04704 -0.00051 -0.01660 0.00000 -0.01660 -1.06364 D131 1.02485 -0.00133 -0.02450 0.00000 -0.02450 1.00035 D132 -1.07300 0.00208 0.01585 0.00000 0.01585 -1.05715 D133 1.01860 0.00225 -0.00126 0.00000 -0.00126 1.01734 D134 3.09049 0.00143 -0.00916 0.00000 -0.00916 3.08133 D135 1.03967 -0.00024 -0.00470 0.00000 -0.00470 1.03497 D136 3.13127 -0.00007 -0.02181 0.00000 -0.02181 3.10946 D137 -1.08003 -0.00089 -0.02971 0.00000 -0.02971 -1.10973 D138 -3.11359 -0.00224 -0.01278 0.00000 -0.01278 -3.12637 D139 1.00666 0.00060 0.00580 0.00000 0.00580 1.01246 D140 -1.08584 0.00192 0.02329 0.00000 0.02329 -1.06255 D141 -2.79826 -0.00217 -0.01496 0.00000 -0.01496 -2.81322 D142 0.33436 -0.00092 0.00475 0.00000 0.00475 0.33912 D143 1.34031 0.00134 0.03977 0.00000 0.03977 1.38008 D144 -1.81025 0.00260 0.05948 0.00000 0.05948 -1.75077 D145 -0.64205 -0.00111 0.01125 0.00000 0.01125 -0.63080 D146 2.49058 0.00015 0.03096 0.00000 0.03096 2.52154 D147 -3.11466 0.00063 0.00686 0.00000 0.00686 -3.10780 D148 0.03562 -0.00061 -0.01216 0.00000 -0.01216 0.02346 Item Value Threshold Converged? Maximum Force 0.043978 0.000450 NO RMS Force 0.004957 0.000300 NO Maximum Displacement 1.154840 0.001800 NO RMS Displacement 0.265764 0.001200 NO Predicted change in Energy=-4.993349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166738 -3.210891 -0.392657 2 6 0 -0.345933 -4.189381 0.781534 3 1 0 -0.077668 -3.720985 1.735250 4 1 0 -1.384572 -4.525461 0.848268 5 1 0 0.296440 -5.066204 0.641851 6 6 0 -0.493378 -3.890717 -1.737262 7 1 0 -0.316650 -3.217513 -2.584192 8 1 0 0.130262 -4.781332 -1.875101 9 1 0 -1.544338 -4.196277 -1.763297 10 6 0 -1.032136 -1.971597 -0.211966 11 6 0 -0.516463 -0.658906 -0.285715 12 6 0 -1.455802 0.382826 -0.077795 13 7 0 -2.737749 0.120389 0.212595 14 6 0 -3.118802 -1.160276 0.224750 15 7 0 -2.329492 -2.215118 0.017848 16 7 0 -4.464908 -1.424545 0.514678 17 6 0 -4.881888 -2.827794 0.668444 18 1 0 -4.228002 -3.296914 1.405185 19 1 0 -5.911625 -2.841381 1.019770 20 1 0 -4.804683 -3.383386 -0.271715 21 16 0 -5.680992 -0.316331 -0.047898 22 6 0 -5.574539 1.046402 1.121228 23 1 0 -6.356006 1.753308 0.831653 24 1 0 -5.762583 0.655171 2.122202 25 1 0 -4.583319 1.487966 1.035704 26 8 0 -5.335007 0.168695 -1.382685 27 8 0 -6.951452 -1.008515 0.183576 28 6 0 -1.125162 1.835309 -0.150789 29 6 0 -1.598889 2.699092 0.848513 30 6 0 -1.350384 4.068696 0.792993 31 6 0 -0.637188 4.570943 -0.289146 32 6 0 -0.166754 3.748244 -1.306262 33 6 0 -0.409031 2.379597 -1.227219 34 1 0 -0.045816 1.731776 -2.017336 35 1 0 0.379021 4.180744 -2.137819 36 9 0 -0.396604 5.896027 -0.355713 37 1 0 -1.699618 4.744056 1.567028 38 1 0 -2.158684 2.287287 1.682279 39 6 0 0.926784 -0.433669 -0.538696 40 6 0 1.744714 0.325768 0.198421 41 6 0 3.210980 0.505025 -0.085357 42 6 0 4.059166 -0.029207 1.085090 43 6 0 5.578879 0.027695 0.893270 44 6 0 6.079753 -0.959041 -0.178791 45 6 0 7.580216 -0.898770 -0.357177 46 8 0 7.980451 -1.430775 -1.529521 47 1 0 8.955662 -1.376515 -1.542020 48 8 0 8.369577 -0.440347 0.449098 49 1 0 5.826157 -1.982002 0.131918 50 1 0 5.605117 -0.796351 -1.152550 51 8 0 6.155821 -0.265355 2.152989 52 1 0 7.120681 -0.212280 2.021592 53 1 0 5.871980 1.047506 0.580403 54 1 0 3.823586 0.556079 1.981417 55 1 0 3.774205 -1.067951 1.295215 56 8 0 3.407696 1.908402 -0.290181 57 1 0 4.359930 2.073268 -0.372408 58 1 0 3.458411 -0.048741 -1.007249 59 1 0 1.369651 0.870474 1.063388 60 1 0 1.349848 -0.957725 -1.396884 61 1 0 0.881850 -2.897578 -0.409289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687751 0.0544958 0.0438151 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4745297296 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000001 -0.000008 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.013658 -0.001989 0.015909 Ang= 2.41 deg. 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(RB3LYP) = -1968.75634616 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004263 0.000002100 -0.000004772 2 6 0.000000796 0.000000365 0.000001367 3 1 -0.000001788 0.000001608 0.000000609 4 1 0.000001121 0.000001530 0.000001746 5 1 -0.000001271 0.000002891 0.000002568 6 6 0.000001962 -0.000000594 0.000001958 7 1 0.000001025 0.000001717 0.000001357 8 1 -0.000001568 0.000002560 0.000000050 9 1 0.000000293 0.000001895 -0.000000637 10 6 -0.000002779 0.000011225 0.000016119 11 6 0.000003040 0.000004069 -0.000010478 12 6 -0.000008526 -0.000017019 -0.000004473 13 7 0.000006657 0.000009810 0.000011495 14 6 0.000005871 0.000009845 -0.000008284 15 7 -0.000015747 -0.000015181 -0.000008466 16 7 0.000007623 -0.000005072 -0.000006714 17 6 0.000003309 0.000008280 0.000000215 18 1 0.000001576 0.000007707 -0.000004759 19 1 0.000003423 0.000003725 0.000000638 20 1 0.000000787 -0.000001048 0.000003355 21 16 0.000009074 0.000003886 0.000038776 22 6 -0.000000340 0.000001381 -0.000001838 23 1 0.000000730 -0.000000765 -0.000001691 24 1 -0.000001304 -0.000001256 -0.000000798 25 1 -0.000000130 -0.000003151 -0.000002606 26 8 0.000007483 -0.000006158 -0.000004008 27 8 -0.000016109 -0.000009626 -0.000033226 28 6 0.000004383 0.000000320 -0.000003005 29 6 0.000001379 -0.000000695 -0.000000550 30 6 -0.000000600 -0.000000537 0.000000245 31 6 -0.000005035 -0.000014459 -0.000002526 32 6 0.000001699 0.000002380 -0.000002662 33 6 -0.000001536 -0.000002400 -0.000000854 34 1 0.000002359 0.000000629 -0.000001265 35 1 0.000000823 -0.000001082 -0.000000704 36 9 0.000003113 0.000002377 -0.000001483 37 1 0.000000319 -0.000002078 -0.000001102 38 1 -0.000000741 -0.000000927 -0.000000740 39 6 0.000008743 0.000002409 -0.000004857 40 6 -0.000000268 -0.000001658 0.000009799 41 6 0.000001833 0.000005231 -0.000008367 42 6 0.000001841 0.000004386 0.000003247 43 6 -0.000000231 -0.000004230 0.000003515 44 6 -0.000002349 0.000003025 0.000000786 45 6 0.000000327 -0.000003073 0.000000591 46 8 -0.000001664 -0.000000380 0.000002397 47 1 -0.000002800 0.000001280 0.000001462 48 8 0.000001475 0.000002920 0.000006739 49 1 -0.000000444 0.000000355 0.000001805 50 1 0.000001748 0.000001309 0.000000235 51 8 -0.000008183 -0.000001774 -0.000000800 52 1 -0.000000394 -0.000002930 0.000001096 53 1 -0.000002598 -0.000002112 0.000002097 54 1 -0.000002396 -0.000004510 0.000000510 55 1 -0.000001256 0.000001873 0.000001568 56 8 -0.000003088 -0.000002416 0.000004596 57 1 0.000001063 0.000000999 0.000000722 58 1 -0.000003684 -0.000001425 0.000002967 59 1 -0.000000209 -0.000002008 -0.000002859 60 1 -0.000004268 0.000000422 -0.000000481 61 1 0.000001172 0.000004055 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038776 RMS 0.000006015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037165 RMS 0.000003912 Search for a local minimum. Step number 44 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 ITU= -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00147 0.00211 0.00230 0.00239 Eigenvalues --- 0.00252 0.00260 0.00285 0.00379 0.00468 Eigenvalues --- 0.00492 0.00501 0.00619 0.00692 0.00819 Eigenvalues --- 0.01257 0.01322 0.01390 0.01497 0.01558 Eigenvalues --- 0.01669 0.01761 0.01764 0.01765 0.01765 Eigenvalues --- 0.01769 0.01776 0.01797 0.01856 0.01910 Eigenvalues --- 0.02179 0.02294 0.02318 0.02770 0.03129 Eigenvalues --- 0.03342 0.03495 0.03650 0.03909 0.04198 Eigenvalues --- 0.04321 0.04696 0.04779 0.04851 0.04985 Eigenvalues --- 0.05104 0.05181 0.05242 0.05404 0.05445 Eigenvalues --- 0.05486 0.05550 0.05580 0.06121 0.06416 Eigenvalues --- 0.07046 0.07332 0.07460 0.07694 0.08791 Eigenvalues --- 0.08932 0.09311 0.09733 0.12351 0.12658 Eigenvalues --- 0.14194 0.14651 0.15258 0.15586 0.15694 Eigenvalues --- 0.15699 0.15888 0.15931 0.15952 0.15981 Eigenvalues --- 0.15989 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16019 0.16059 0.16107 0.16142 0.16296 Eigenvalues --- 0.16474 0.16562 0.17108 0.17152 0.17529 Eigenvalues --- 0.18245 0.19300 0.19464 0.20070 0.20688 Eigenvalues --- 0.21758 0.22068 0.22711 0.23048 0.23318 Eigenvalues --- 0.23986 0.24250 0.24327 0.24622 0.24786 Eigenvalues --- 0.25002 0.25047 0.25302 0.25814 0.25933 Eigenvalues --- 0.26632 0.26898 0.27549 0.27878 0.28196 Eigenvalues --- 0.28325 0.28428 0.28446 0.28590 0.28701 Eigenvalues --- 0.28746 0.29064 0.30084 0.30397 0.31300 Eigenvalues --- 0.31609 0.32444 0.32747 0.33098 0.33390 Eigenvalues --- 0.34008 0.34357 0.34557 0.34667 0.34688 Eigenvalues --- 0.34744 0.34759 0.34790 0.34804 0.34805 Eigenvalues --- 0.34811 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34820 0.34825 0.34827 0.34853 Eigenvalues --- 0.34875 0.34919 0.34991 0.35138 0.35285 Eigenvalues --- 0.36004 0.36704 0.38320 0.38702 0.39840 Eigenvalues --- 0.39900 0.40266 0.40883 0.41297 0.41577 Eigenvalues --- 0.41726 0.41866 0.41870 0.42471 0.42978 Eigenvalues --- 0.45163 0.50213 0.52076 0.56072 0.64542 Eigenvalues --- 0.72557 0.76285 RFO step: Lambda=-3.75129827D-06 EMin= 1.53459697D-07 Quartic linear search produced a step of -0.84102. Iteration 1 RMS(Cart)= 0.12223374 RMS(Int)= 0.02814254 Iteration 2 RMS(Cart)= 0.10644322 RMS(Int)= 0.00584810 Iteration 3 RMS(Cart)= 0.01046051 RMS(Int)= 0.00007134 Iteration 4 RMS(Cart)= 0.00005663 RMS(Int)= 0.00006416 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90814 0.00000 0.00000 0.00883 0.00884 2.91697 R2 2.91338 0.00000 0.00002 -0.00855 -0.00853 2.90485 R3 2.87674 0.00000 -0.00001 -0.00094 -0.00095 2.87579 R4 2.06835 0.00000 0.00000 -0.00204 -0.00204 2.06631 R5 2.07090 0.00000 0.00000 0.00056 0.00057 2.07146 R6 2.06679 0.00000 0.00001 0.00284 0.00285 2.06964 R7 2.07093 0.00000 0.00000 -0.00017 -0.00017 2.07076 R8 2.07158 0.00000 0.00000 -0.00067 -0.00067 2.07091 R9 2.07106 0.00000 0.00000 -0.00054 -0.00054 2.07052 R10 2.06885 0.00000 0.00000 -0.00226 -0.00227 2.06658 R11 2.66881 0.00001 -0.00001 -0.00523 -0.00521 2.66360 R12 2.53199 -0.00001 0.00001 0.00411 0.00416 2.53614 R13 2.67968 -0.00001 0.00002 0.00495 0.00498 2.68466 R14 2.80145 0.00000 -0.00001 0.00524 0.00523 2.80667 R15 2.53293 0.00001 -0.00002 -0.00259 -0.00264 2.53029 R16 2.81839 0.00000 0.00001 -0.00107 -0.00106 2.81733 R17 2.52507 0.00000 0.00001 0.00160 0.00158 2.52665 R18 2.52016 0.00001 -0.00002 -0.00437 -0.00439 2.51576 R19 2.64959 0.00000 0.00000 0.00117 0.00117 2.65076 R20 2.78157 0.00000 0.00000 -0.00050 -0.00050 2.78107 R21 3.28589 -0.00002 -0.00002 0.00194 0.00192 3.28781 R22 2.06182 -0.00001 0.00000 0.00058 0.00058 2.06240 R23 2.05622 0.00000 0.00000 -0.00010 -0.00010 2.05612 R24 2.06883 0.00000 0.00000 -0.00002 -0.00002 2.06881 R25 3.39900 0.00000 0.00000 0.00038 0.00038 3.39938 R26 2.76224 -0.00001 0.00001 -0.00014 -0.00014 2.76210 R27 2.76880 -0.00004 -0.00001 0.00021 0.00020 2.76900 R28 2.06513 0.00000 0.00000 -0.00004 -0.00004 2.06509 R29 2.06177 0.00000 0.00000 0.00008 0.00009 2.06186 R30 2.05695 0.00000 0.00000 -0.00024 -0.00024 2.05671 R31 2.65178 0.00000 -0.00001 0.00138 0.00136 2.65315 R32 2.65087 0.00000 0.00001 -0.00042 -0.00041 2.65046 R33 2.63253 0.00000 0.00001 -0.00066 -0.00065 2.63188 R34 2.05113 0.00000 0.00000 -0.00003 -0.00003 2.05111 R35 2.62660 0.00000 -0.00001 0.00062 0.00061 2.62721 R36 2.05034 0.00000 0.00000 -0.00001 -0.00001 2.05033 R37 2.62710 0.00000 0.00001 -0.00024 -0.00024 2.62687 R38 2.54809 0.00000 0.00000 -0.00001 -0.00001 2.54809 R39 2.63082 0.00000 -0.00001 0.00021 0.00020 2.63102 R40 2.04965 0.00000 0.00000 0.00001 0.00001 2.04966 R41 2.04918 0.00000 0.00000 0.00002 0.00002 2.04920 R42 2.52764 0.00000 0.00001 -0.00099 -0.00099 2.52666 R43 2.06154 0.00000 0.00001 -0.00136 -0.00135 2.06019 R44 2.84251 0.00000 0.00000 -0.00071 -0.00071 2.84180 R45 2.05759 0.00000 0.00000 0.00002 0.00002 2.05760 R46 2.91212 0.00000 0.00001 -0.00132 -0.00131 2.91081 R47 2.70575 0.00000 0.00001 0.00160 0.00161 2.70736 R48 2.08536 0.00000 0.00000 -0.00008 -0.00008 2.08527 R49 2.89663 0.00000 0.00000 -0.00070 -0.00070 2.89593 R50 2.07135 0.00000 0.00000 0.00015 0.00015 2.07150 R51 2.07384 0.00000 0.00000 -0.00016 -0.00016 2.07367 R52 2.91155 0.00000 -0.00001 -0.00005 -0.00006 2.91149 R53 2.67624 0.00000 0.00001 -0.00031 -0.00030 2.67594 R54 2.09053 0.00000 0.00000 0.00063 0.00063 2.09116 R55 2.85770 0.00000 0.00000 0.00101 0.00101 2.85871 R56 2.07638 0.00000 0.00000 -0.00009 -0.00009 2.07629 R57 2.07005 0.00000 0.00000 0.00018 0.00018 2.07023 R58 2.54770 0.00000 0.00000 0.00063 0.00063 2.54834 R59 2.30153 0.00000 0.00000 0.00008 0.00008 2.30161 R60 1.84588 0.00000 0.00001 0.00056 0.00057 1.84645 R61 1.84288 0.00000 0.00000 -0.00019 -0.00019 1.84269 R62 1.83283 0.00000 0.00000 0.00017 0.00017 1.83300 A1 1.93950 -0.00001 0.00000 0.00403 0.00428 1.94378 A2 1.93999 0.00000 0.00000 -0.03748 -0.03748 1.90251 A3 1.88090 0.00000 0.00001 -0.00667 -0.00668 1.87422 A4 1.91990 0.00000 -0.00002 0.02437 0.02424 1.94414 A5 1.89226 0.00000 -0.00001 0.00485 0.00462 1.89688 A6 1.88955 0.00000 0.00002 0.01144 0.01098 1.90054 A7 1.94309 0.00000 -0.00002 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0.00000 -0.00002 -0.00560 -0.00562 0.88394 D123 2.95943 0.00000 0.00000 -0.00512 -0.00512 2.95432 D124 0.83657 0.00000 0.00001 -0.00531 -0.00531 0.83126 D125 -1.22871 0.00000 0.00000 -0.00539 -0.00540 -1.23411 D126 0.94788 0.00000 -0.00001 -0.00515 -0.00516 0.94272 D127 -1.17498 0.00000 -0.00001 -0.00534 -0.00535 -1.18033 D128 3.04292 0.00000 -0.00001 -0.00542 -0.00544 3.03748 D129 -3.13813 0.00000 0.00000 0.00024 0.00024 -3.13790 D130 -1.06364 0.00000 -0.00001 0.00272 0.00271 -1.06093 D131 1.00035 0.00000 -0.00001 0.00206 0.00204 1.00239 D132 -1.05715 0.00000 0.00001 -0.00070 -0.00069 -1.05784 D133 1.01734 0.00000 0.00000 0.00178 0.00178 1.01912 D134 3.08133 0.00000 0.00000 0.00112 0.00112 3.08245 D135 1.03497 0.00000 0.00000 -0.00096 -0.00096 1.03401 D136 3.10946 0.00000 -0.00001 0.00152 0.00151 3.11097 D137 -1.10973 0.00000 -0.00002 0.00086 0.00085 -1.10889 D138 -3.12637 0.00000 -0.00001 0.00615 0.00615 -3.12022 D139 1.01246 0.00000 0.00000 0.00673 0.00673 1.01920 D140 -1.06255 0.00000 0.00001 0.00743 0.00744 -1.05511 D141 -2.81322 0.00000 -0.00001 -0.00509 -0.00510 -2.81832 D142 0.33912 0.00000 0.00000 -0.00215 -0.00214 0.33697 D143 1.38008 0.00000 0.00002 -0.00884 -0.00882 1.37126 D144 -1.75077 0.00000 0.00003 -0.00589 -0.00586 -1.75663 D145 -0.63080 0.00000 0.00001 -0.00691 -0.00691 -0.63771 D146 2.52154 0.00000 0.00002 -0.00397 -0.00395 2.51759 D147 -3.10780 0.00000 0.00000 0.00786 0.00786 -3.09994 D148 0.02346 0.00000 -0.00001 0.00504 0.00503 0.02849 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 1.420854 0.001800 NO RMS Displacement 0.220112 0.001200 NO Predicted change in Energy=-4.421274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.213855 -3.233666 -0.414648 2 6 0 -0.017089 -3.863156 0.980958 3 1 0 0.506586 -3.178502 1.658162 4 1 0 -0.987258 -4.111577 1.424281 5 1 0 0.575147 -4.781929 0.904241 6 6 0 -0.857890 -4.229548 -1.392586 7 1 0 -0.942898 -3.802040 -2.398050 8 1 0 -0.249238 -5.138252 -1.458162 9 1 0 -1.861698 -4.503964 -1.056430 10 6 0 -1.052491 -1.971471 -0.275249 11 6 0 -0.524949 -0.665675 -0.332939 12 6 0 -1.456130 0.383568 -0.108740 13 7 0 -2.739371 0.129302 0.176709 14 6 0 -3.132711 -1.148573 0.173547 15 7 0 -2.353458 -2.205901 -0.043565 16 7 0 -4.480391 -1.403750 0.467272 17 6 0 -4.906994 -2.805441 0.605547 18 1 0 -4.255234 -3.289574 1.334875 19 1 0 -5.936081 -2.815819 0.958715 20 1 0 -4.836101 -3.349002 -0.342100 21 16 0 -5.690376 -0.281815 -0.084289 22 6 0 -5.579517 1.066719 1.101088 23 1 0 -6.359644 1.778880 0.821021 24 1 0 -5.767788 0.664371 2.097653 25 1 0 -4.587537 1.506993 1.019429 26 8 0 -5.341016 0.214810 -1.413842 27 8 0 -6.963913 -0.971492 0.138254 28 6 0 -1.110118 1.832999 -0.154718 29 6 0 -1.589122 2.683461 0.854460 30 6 0 -1.326871 4.051042 0.829134 31 6 0 -0.594324 4.567142 -0.233804 32 6 0 -0.120065 3.759207 -1.260760 33 6 0 -0.376572 2.391649 -1.211600 34 1 0 -0.009288 1.757114 -2.010579 35 1 0 0.440106 4.201701 -2.077361 36 9 0 -0.343098 5.891305 -0.274187 37 1 0 -1.679680 4.714236 1.612012 38 1 0 -2.162497 2.260877 1.673456 39 6 0 0.921817 -0.437417 -0.579247 40 6 0 1.741166 0.267732 0.207604 41 6 0 3.204809 0.476552 -0.067368 42 6 0 4.063001 -0.120895 1.063644 43 6 0 5.580753 -0.030833 0.871940 44 6 0 6.091517 -0.944696 -0.258421 45 6 0 7.590845 -0.854022 -0.438012 46 8 0 7.993813 -1.315846 -1.639198 47 1 0 8.968939 -1.254731 -1.650079 48 8 0 8.378191 -0.432267 0.390018 49 1 0 5.851955 -1.988336 -0.012203 50 1 0 5.611911 -0.728552 -1.219370 51 8 0 6.164548 -0.390125 2.111002 52 1 0 7.127802 -0.309928 1.982354 53 1 0 5.860125 1.009701 0.619371 54 1 0 3.821072 0.401538 1.996475 55 1 0 3.793737 -1.175031 1.206658 56 8 0 3.386537 1.892802 -0.184703 57 1 0 4.336606 2.074028 -0.258118 58 1 0 3.453121 -0.014534 -1.023843 59 1 0 1.365217 0.747688 1.109753 60 1 0 1.337129 -0.895228 -1.477284 61 1 0 0.775392 -2.961503 -0.792715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1700589 0.0543968 0.0437462 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3613.9093301699 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001677 -0.001776 0.001665 Ang= 0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001685 -0.001777 0.001673 Ang= 0.34 deg. 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(RB3LYP) = -1968.75595606 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593092 -0.001058968 -0.001373002 2 6 -0.000302673 0.000102627 0.000049150 3 1 0.000204876 0.000364304 0.000152854 4 1 -0.000157690 -0.000390961 0.000061197 5 1 -0.000061709 0.000007701 0.000193467 6 6 -0.000346412 -0.000401080 0.000090018 7 1 0.000023917 0.000051837 0.000151867 8 1 -0.000360121 0.000106600 0.000012596 9 1 -0.000480961 -0.000155289 -0.000220078 10 6 0.000238569 0.001398515 0.003352890 11 6 -0.000078297 0.000204513 -0.001691979 12 6 -0.001291951 -0.000606873 0.000416303 13 7 0.000729295 0.000710205 0.000500740 14 6 0.001572140 -0.000200345 -0.000841118 15 7 0.000378839 -0.000224662 -0.001219184 16 7 -0.000156166 0.000189509 -0.000560161 17 6 -0.000007403 0.000075930 0.000200279 18 1 -0.000001136 0.000214736 -0.000158818 19 1 0.000016827 -0.000009541 0.000038796 20 1 0.000016622 -0.000064638 0.000181699 21 16 -0.000274455 -0.000335170 0.000894627 22 6 -0.000151558 0.000065227 0.000005482 23 1 -0.000043555 0.000038024 -0.000029842 24 1 -0.000113272 -0.000011438 0.000002522 25 1 -0.000054469 -0.000111095 -0.000116069 26 8 0.000128648 -0.000058462 -0.000279804 27 8 0.000148022 0.000091994 -0.000266301 28 6 0.000605164 0.000239508 -0.000442708 29 6 -0.000322795 -0.000294482 0.000196062 30 6 -0.000177194 0.000052080 -0.000219701 31 6 0.000149519 0.000347856 0.000295810 32 6 -0.000060288 0.000005141 -0.000032064 33 6 -0.000184099 -0.000258564 -0.000050573 34 1 0.000019741 -0.000020792 0.000106127 35 1 0.000035043 0.000029353 -0.000019245 36 9 -0.000003322 -0.000215875 -0.000007405 37 1 -0.000001495 0.000041631 -0.000024572 38 1 -0.000000418 0.000047967 -0.000022724 39 6 0.001335783 0.000296805 0.001101400 40 6 0.000109609 -0.000312694 0.000260447 41 6 -0.000290697 0.000459235 -0.000417058 42 6 0.000152183 0.000237264 -0.000023060 43 6 -0.000033786 0.000005680 -0.000097502 44 6 -0.000339873 0.000213863 -0.000349943 45 6 -0.000293083 -0.000468645 0.000103499 46 8 0.000013934 -0.000019994 0.000136663 47 1 0.000358628 0.000210537 -0.000002650 48 8 0.000357172 0.000227196 0.000106298 49 1 0.000089904 -0.000121857 -0.000035383 50 1 0.000017964 -0.000019331 0.000010504 51 8 -0.000249130 -0.000177410 -0.000228890 52 1 -0.000062261 -0.000206216 0.000094041 53 1 0.000114676 -0.000050347 0.000246600 54 1 -0.000152111 -0.000101791 -0.000117314 55 1 0.000041249 0.000073434 0.000089051 56 8 0.000067846 -0.000120593 0.000215796 57 1 -0.000038051 0.000021841 0.000149878 58 1 -0.000053686 -0.000117641 0.000062551 59 1 0.000125060 -0.000065051 -0.000117094 60 1 -0.000638150 -0.000207838 0.000585918 61 1 -0.000862054 0.000276530 -0.001100892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352890 RMS 0.000470294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006576796 RMS 0.000628357 Search for a local minimum. Step number 45 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 DE= 3.90D-04 DEPred=-4.42D-06 R=-8.82D+01 Trust test=-8.82D+01 RLast= 9.75D-01 DXMaxT set to 1.18D-01 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 ITU= 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00074 0.00145 0.00212 0.00230 0.00249 Eigenvalues --- 0.00252 0.00260 0.00285 0.00374 0.00467 Eigenvalues --- 0.00492 0.00501 0.00610 0.00697 0.00823 Eigenvalues --- 0.01262 0.01340 0.01385 0.01496 0.01557 Eigenvalues --- 0.01669 0.01761 0.01764 0.01765 0.01765 Eigenvalues --- 0.01769 0.01776 0.01796 0.01855 0.01900 Eigenvalues --- 0.02189 0.02228 0.02316 0.02776 0.03131 Eigenvalues --- 0.03347 0.03502 0.03644 0.03829 0.04195 Eigenvalues --- 0.04317 0.04440 0.04700 0.04803 0.04982 Eigenvalues --- 0.05104 0.05176 0.05284 0.05432 0.05456 Eigenvalues --- 0.05472 0.05553 0.05603 0.06119 0.06415 Eigenvalues --- 0.07054 0.07328 0.07453 0.07718 0.08786 Eigenvalues --- 0.08911 0.09320 0.09738 0.12348 0.12662 Eigenvalues --- 0.14199 0.14574 0.15246 0.15579 0.15688 Eigenvalues --- 0.15695 0.15892 0.15926 0.15964 0.15981 Eigenvalues --- 0.15996 0.16001 0.16003 0.16009 0.16013 Eigenvalues --- 0.16020 0.16057 0.16106 0.16166 0.16304 Eigenvalues --- 0.16488 0.16560 0.17143 0.17148 0.17537 Eigenvalues --- 0.18259 0.19306 0.19404 0.20064 0.20697 Eigenvalues --- 0.21848 0.22079 0.22690 0.23047 0.23342 Eigenvalues --- 0.23986 0.24263 0.24321 0.24686 0.24764 Eigenvalues --- 0.25011 0.25052 0.25320 0.25810 0.25903 Eigenvalues --- 0.26614 0.26899 0.27578 0.27976 0.28195 Eigenvalues --- 0.28338 0.28429 0.28479 0.28648 0.28722 Eigenvalues --- 0.28783 0.29217 0.30324 0.30611 0.31594 Eigenvalues --- 0.31943 0.32629 0.32879 0.33312 0.33750 Eigenvalues --- 0.34020 0.34338 0.34583 0.34667 0.34689 Eigenvalues --- 0.34745 0.34764 0.34790 0.34804 0.34805 Eigenvalues --- 0.34811 0.34812 0.34813 0.34814 0.34815 Eigenvalues --- 0.34816 0.34820 0.34827 0.34828 0.34856 Eigenvalues --- 0.34880 0.34951 0.35034 0.35220 0.35472 Eigenvalues --- 0.36214 0.37415 0.38317 0.38706 0.39861 Eigenvalues --- 0.39912 0.40391 0.40988 0.41284 0.41590 Eigenvalues --- 0.41724 0.41863 0.41880 0.42563 0.43202 Eigenvalues --- 0.46089 0.50459 0.55005 0.56699 0.64392 Eigenvalues --- 0.72448 0.76210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 RFO step: Lambda=-2.10271381D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00423 0.99577 Iteration 1 RMS(Cart)= 0.12011367 RMS(Int)= 0.02767144 Iteration 2 RMS(Cart)= 0.10497774 RMS(Int)= 0.00569607 Iteration 3 RMS(Cart)= 0.00962445 RMS(Int)= 0.00002797 Iteration 4 RMS(Cart)= 0.00003497 RMS(Int)= 0.00000055 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91697 -0.00006 -0.00880 0.00003 -0.00877 2.90820 R2 2.90485 0.00028 0.00849 -0.00003 0.00846 2.91331 R3 2.87579 0.00089 0.00095 0.00002 0.00096 2.87675 R4 2.06631 0.00129 0.00203 0.00001 0.00204 2.06834 R5 2.07146 -0.00024 -0.00057 0.00000 -0.00057 2.07090 R6 2.06964 -0.00015 -0.00284 0.00001 -0.00283 2.06681 R7 2.07076 0.00013 0.00017 0.00000 0.00017 2.07093 R8 2.07091 -0.00001 0.00067 0.00000 0.00066 2.07157 R9 2.07052 0.00019 0.00054 0.00000 0.00054 2.07106 R10 2.06658 -0.00053 0.00226 -0.00001 0.00225 2.06883 R11 2.66360 -0.00074 0.00519 0.00002 0.00522 2.66881 R12 2.53614 0.00007 -0.00414 -0.00002 -0.00416 2.53198 R13 2.68466 -0.00114 -0.00496 -0.00002 -0.00498 2.67968 R14 2.80667 -0.00139 -0.00521 0.00001 -0.00519 2.80148 R15 2.53029 0.00056 0.00263 0.00001 0.00264 2.53293 R16 2.81733 0.00022 0.00106 0.00000 0.00105 2.81838 R17 2.52665 0.00003 -0.00158 -0.00002 -0.00160 2.52505 R18 2.51576 0.00167 0.00438 0.00003 0.00440 2.52016 R19 2.65076 -0.00036 -0.00116 0.00000 -0.00116 2.64960 R20 2.78107 0.00021 0.00050 0.00000 0.00049 2.78157 R21 3.28781 -0.00049 -0.00191 -0.00002 -0.00193 3.28588 R22 2.06240 -0.00023 -0.00058 -0.00001 -0.00059 2.06181 R23 2.05612 0.00003 0.00010 0.00001 0.00011 2.05623 R24 2.06881 0.00003 0.00002 0.00000 0.00002 2.06883 R25 3.39938 -0.00015 -0.00038 0.00000 -0.00038 3.39900 R26 2.76210 0.00000 0.00014 0.00000 0.00014 2.76224 R27 2.76900 -0.00012 -0.00020 -0.00005 -0.00025 2.76875 R28 2.06509 0.00002 0.00004 0.00000 0.00004 2.06513 R29 2.06186 -0.00006 -0.00009 0.00000 -0.00009 2.06177 R30 2.05671 0.00016 0.00024 0.00000 0.00024 2.05695 R31 2.65315 -0.00036 -0.00136 0.00001 -0.00135 2.65179 R32 2.65046 0.00000 0.00041 0.00000 0.00041 2.65086 R33 2.63188 0.00010 0.00065 -0.00001 0.00064 2.63252 R34 2.05111 -0.00003 0.00003 0.00000 0.00002 2.05113 R35 2.62721 -0.00018 -0.00061 0.00000 -0.00060 2.62661 R36 2.05033 0.00000 0.00001 0.00000 0.00001 2.05034 R37 2.62687 -0.00005 0.00023 -0.00001 0.00023 2.62710 R38 2.54809 -0.00004 0.00001 0.00000 0.00000 2.54809 R39 2.63102 -0.00005 -0.00020 0.00000 -0.00019 2.63082 R40 2.04966 0.00000 -0.00001 0.00000 -0.00001 2.04965 R41 2.04920 0.00002 -0.00002 0.00000 -0.00002 2.04918 R42 2.52666 0.00014 0.00098 0.00000 0.00099 2.52764 R43 2.06019 0.00067 0.00134 0.00000 0.00135 2.06153 R44 2.84180 0.00022 0.00071 0.00000 0.00071 2.84251 R45 2.05760 0.00016 -0.00002 0.00000 -0.00002 2.05759 R46 2.91081 0.00020 0.00131 0.00000 0.00131 2.91212 R47 2.70736 -0.00036 -0.00160 0.00000 -0.00160 2.70576 R48 2.08527 0.00002 0.00008 0.00000 0.00008 2.08536 R49 2.89593 0.00022 0.00069 0.00000 0.00069 2.89662 R50 2.07150 -0.00006 -0.00015 0.00000 -0.00015 2.07135 R51 2.07367 0.00006 0.00016 0.00000 0.00016 2.07384 R52 2.91149 -0.00020 0.00006 -0.00001 0.00004 2.91154 R53 2.67594 0.00029 0.00030 0.00002 0.00032 2.67625 R54 2.09116 -0.00025 -0.00063 0.00000 -0.00063 2.09053 R55 2.85871 -0.00046 -0.00100 0.00000 -0.00100 2.85771 R56 2.07629 0.00000 0.00009 0.00000 0.00009 2.07638 R57 2.07023 -0.00002 -0.00018 0.00000 -0.00017 2.07006 R58 2.54834 -0.00026 -0.00063 0.00000 -0.00063 2.54771 R59 2.30161 -0.00018 -0.00008 -0.00001 -0.00009 2.30152 R60 1.84645 -0.00034 -0.00056 0.00000 -0.00056 1.84589 R61 1.84269 0.00009 0.00019 0.00000 0.00019 1.84288 R62 1.83300 -0.00008 -0.00017 0.00000 -0.00017 1.83283 A1 1.94378 -0.00073 -0.00426 0.00000 -0.00426 1.93952 A2 1.90251 0.00034 0.03732 -0.00007 0.03725 1.93976 A3 1.87422 0.00046 0.00665 0.00000 0.00666 1.88088 A4 1.94414 0.00108 -0.02413 0.00013 -0.02401 1.92014 A5 1.89688 -0.00031 -0.00460 -0.00002 -0.00462 1.89226 A6 1.90054 -0.00087 -0.01093 -0.00005 -0.01098 1.88956 A7 1.94416 -0.00021 -0.00106 0.00000 -0.00107 1.94309 A8 1.92363 0.00052 0.00739 0.00001 0.00740 1.93103 A9 1.92572 -0.00006 -0.00456 0.00001 -0.00455 1.92117 A10 1.89103 -0.00020 -0.00428 0.00000 -0.00427 1.88676 A11 1.88467 0.00022 0.00070 0.00001 0.00071 1.88538 A12 1.89327 -0.00027 0.00174 -0.00002 0.00172 1.89499 A13 1.94278 0.00013 0.00577 0.00000 0.00577 1.94856 A14 1.92053 0.00014 0.00512 -0.00001 0.00511 1.92564 A15 1.93006 0.00016 -0.00466 0.00003 -0.00463 1.92543 A16 1.88779 -0.00021 -0.00165 -0.00001 -0.00166 1.88614 A17 1.88464 -0.00014 -0.00097 -0.00002 -0.00099 1.88365 A18 1.89672 -0.00009 -0.00392 0.00000 -0.00392 1.89280 A19 2.16322 -0.00615 -0.01844 -0.00004 -0.01847 2.14475 A20 1.98793 0.00658 0.01936 0.00004 0.01941 2.00733 A21 2.13140 -0.00043 -0.00030 -0.00001 -0.00031 2.13109 A22 2.01799 0.00130 0.00096 0.00001 0.00096 2.01895 A23 2.11034 -0.00320 -0.00941 0.00001 -0.00941 2.10093 A24 2.15454 0.00190 0.00857 -0.00002 0.00856 2.16309 A25 2.11948 -0.00023 -0.00010 0.00000 -0.00010 2.11938 A26 2.16644 -0.00022 0.00045 0.00000 0.00045 2.16689 A27 1.99722 0.00045 -0.00033 0.00001 -0.00033 1.99690 A28 2.05209 -0.00046 -0.00063 0.00001 -0.00062 2.05147 A29 2.19846 0.00030 0.00079 0.00000 0.00079 2.19925 A30 2.04430 -0.00078 0.00034 -0.00002 0.00032 2.04462 A31 2.03985 0.00049 -0.00091 0.00002 -0.00089 2.03895 A32 2.04523 -0.00047 -0.00101 0.00000 -0.00101 2.04422 A33 2.06172 0.00061 0.00205 0.00006 0.00211 2.06383 A34 2.07656 -0.00076 -0.00007 -0.00001 -0.00009 2.07648 A35 2.02904 0.00017 0.00099 -0.00004 0.00095 2.02999 A36 1.88828 -0.00027 -0.00159 -0.00002 -0.00161 1.88667 A37 1.88993 0.00003 -0.00003 0.00000 -0.00002 1.88991 A38 1.95281 0.00033 0.00142 0.00002 0.00145 1.95426 A39 1.92164 0.00005 0.00009 0.00000 0.00009 1.92173 A40 1.89604 -0.00004 -0.00013 0.00000 -0.00013 1.89591 A41 1.91503 -0.00010 0.00021 -0.00001 0.00020 1.91523 A42 1.80458 -0.00061 -0.00049 -0.00002 -0.00050 1.80407 A43 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3.13326 0.00012 0.00573 0.00001 0.00574 3.13900 D102 -2.06946 -0.00001 0.01404 -0.00016 0.01388 -2.05558 D103 2.09207 0.00002 0.01419 -0.00016 0.01402 2.10609 D104 0.03352 -0.00010 0.01132 -0.00017 0.01115 0.04467 D105 1.08361 -0.00005 0.00818 -0.00016 0.00802 1.09163 D106 -1.03804 -0.00002 0.00832 -0.00016 0.00816 -1.02988 D107 -3.09659 -0.00013 0.00546 -0.00017 0.00529 -3.09129 D108 3.09443 -0.00001 -0.00519 -0.00004 -0.00522 3.08921 D109 -1.08198 -0.00007 -0.00613 -0.00003 -0.00616 -1.08814 D110 0.94963 -0.00009 -0.00595 -0.00002 -0.00597 0.94366 D111 -1.12878 0.00000 -0.00417 -0.00004 -0.00420 -1.13298 D112 0.97800 -0.00006 -0.00511 -0.00003 -0.00514 0.97286 D113 3.00961 -0.00008 -0.00493 -0.00002 -0.00495 3.00466 D114 1.00583 0.00006 -0.00367 -0.00003 -0.00370 1.00213 D115 3.11261 0.00000 -0.00461 -0.00002 -0.00463 3.10798 D116 -1.13896 -0.00002 -0.00443 -0.00002 -0.00445 -1.14341 D117 3.02627 -0.00010 0.00052 0.00006 0.00059 3.02685 D118 0.91758 0.00013 0.00212 0.00007 0.00219 0.91977 D119 -1.21585 0.00007 0.00311 0.00007 0.00318 -1.21267 D120 -1.21082 -0.00006 0.00531 0.00014 0.00545 -1.20537 D121 2.94931 0.00012 0.00550 0.00013 0.00563 2.95494 D122 0.88394 0.00003 0.00559 0.00011 0.00570 0.88964 D123 2.95432 -0.00014 0.00509 0.00011 0.00521 2.95952 D124 0.83126 0.00004 0.00528 0.00010 0.00539 0.83665 D125 -1.23411 -0.00004 0.00537 0.00008 0.00546 -1.22865 D126 0.94272 -0.00008 0.00514 0.00012 0.00526 0.94798 D127 -1.18033 0.00010 0.00533 0.00011 0.00544 -1.17489 D128 3.03748 0.00002 0.00542 0.00009 0.00551 3.04299 D129 -3.13790 0.00002 -0.00024 0.00006 -0.00017 -3.13807 D130 -1.06093 -0.00013 -0.00270 0.00007 -0.00263 -1.06356 D131 1.00239 -0.00004 -0.00204 0.00006 -0.00197 1.00042 D132 -1.05784 0.00019 0.00069 0.00008 0.00077 -1.05707 D133 1.01912 0.00003 -0.00178 0.00009 -0.00169 1.01743 D134 3.08245 0.00013 -0.00111 0.00008 -0.00103 3.08142 D135 1.03401 0.00006 0.00096 0.00008 0.00104 1.03505 D136 3.11097 -0.00010 -0.00150 0.00009 -0.00142 3.10955 D137 -1.10889 0.00000 -0.00084 0.00008 -0.00076 -1.10965 D138 -3.12022 -0.00003 -0.00612 0.00004 -0.00608 -3.12630 D139 1.01920 -0.00015 -0.00671 0.00004 -0.00667 1.01253 D140 -1.05511 -0.00006 -0.00741 0.00005 -0.00736 -1.06246 D141 -2.81832 -0.00003 0.00508 -0.00012 0.00496 -2.81336 D142 0.33697 -0.00018 0.00213 -0.00012 0.00201 0.33898 D143 1.37126 0.00019 0.00878 -0.00013 0.00865 1.37992 D144 -1.75663 0.00004 0.00584 -0.00013 0.00570 -1.75092 D145 -0.63771 0.00002 0.00688 -0.00012 0.00675 -0.63095 D146 2.51759 -0.00013 0.00393 -0.00013 0.00381 2.52139 D147 -3.09994 -0.00022 -0.00783 -0.00001 -0.00783 -3.10777 D148 0.02849 -0.00008 -0.00501 0.00000 -0.00501 0.02348 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 1.412498 0.001800 NO RMS Displacement 0.218780 0.001200 NO Predicted change in Energy=-5.337848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166847 -3.210937 -0.393074 2 6 0 -0.343732 -4.187520 0.783097 3 1 0 -0.073693 -3.717530 1.735526 4 1 0 -1.382231 -4.523566 0.852334 5 1 0 0.298418 -5.064547 0.643656 6 6 0 -0.495655 -3.893062 -1.735943 7 1 0 -0.320729 -3.221150 -2.584267 8 1 0 0.128124 -4.783630 -1.873457 9 1 0 -1.546524 -4.199093 -1.759614 10 6 0 -1.032214 -1.971590 -0.212539 11 6 0 -0.516508 -0.658903 -0.286151 12 6 0 -1.455803 0.382834 -0.078049 13 7 0 -2.737746 0.120396 0.212355 14 6 0 -3.118827 -1.160253 0.224434 15 7 0 -2.329549 -2.215098 0.017400 16 7 0 -4.464918 -1.424486 0.514485 17 6 0 -4.882013 -2.827701 0.668211 18 1 0 -4.228105 -3.296906 1.404872 19 1 0 -5.911726 -2.841215 1.019626 20 1 0 -4.804947 -3.383264 -0.271976 21 16 0 -5.680995 -0.316193 -0.047935 22 6 0 -5.574416 1.046434 1.121302 23 1 0 -6.355899 1.753377 0.831862 24 1 0 -5.762379 0.655110 2.122255 25 1 0 -4.583197 1.487991 1.035730 26 8 0 -5.335070 0.168922 -1.382706 27 8 0 -6.951426 -1.008363 0.183569 28 6 0 -1.125119 1.835311 -0.150894 29 6 0 -1.598853 2.699002 0.848495 30 6 0 -1.350305 4.068599 0.793148 31 6 0 -0.637052 4.570956 -0.288906 32 6 0 -0.166622 3.748363 -1.306104 33 6 0 -0.408926 2.379710 -1.227221 34 1 0 -0.045709 1.731987 -2.017417 35 1 0 0.379170 4.180939 -2.137611 36 9 0 -0.396506 5.896053 -0.355353 37 1 0 -1.699562 4.743876 1.567245 38 1 0 -2.158685 2.287111 1.682194 39 6 0 0.926748 -0.433603 -0.539131 40 6 0 1.744679 0.325452 0.198379 41 6 0 3.210936 0.504923 -0.085298 42 6 0 4.059134 -0.029628 1.084993 43 6 0 5.578849 0.027440 0.893238 44 6 0 6.079787 -0.958797 -0.179240 45 6 0 7.580265 -0.898441 -0.357509 46 8 0 7.980591 -1.430066 -1.529999 47 1 0 8.955806 -1.375814 -1.542420 48 8 0 8.369570 -0.440271 0.448960 49 1 0 5.826169 -1.981906 0.130959 50 1 0 5.605210 -0.795648 -1.152954 51 8 0 6.155794 -0.266118 2.152846 52 1 0 7.120653 -0.212872 2.021518 53 1 0 5.871905 1.047395 0.580798 54 1 0 3.823494 0.555330 1.981518 55 1 0 3.774248 -1.068467 1.294754 56 8 0 3.407532 1.908390 -0.289652 57 1 0 4.359747 2.073369 -0.371855 58 1 0 3.458437 -0.048512 -1.007370 59 1 0 1.369589 0.869689 1.063632 60 1 0 1.349762 -0.957212 -1.397613 61 1 0 0.881634 -2.897404 -0.412053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687771 0.0544957 0.0438150 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4770725315 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001674 0.001765 -0.001670 Ang= -0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634618 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011031 -0.000002035 -0.000011056 2 6 -0.000000616 0.000000664 0.000001594 3 1 -0.000001609 0.000000272 0.000000540 4 1 0.000000074 0.000002944 -0.000001511 5 1 -0.000001185 0.000002991 0.000001951 6 6 0.000002725 0.000006023 0.000004137 7 1 0.000000794 0.000000692 0.000000315 8 1 -0.000000700 0.000002457 0.000000205 9 1 0.000001746 0.000002748 0.000000529 10 6 -0.000010433 0.000008630 0.000008202 11 6 -0.000004863 0.000003930 -0.000008537 12 6 -0.000011351 -0.000010800 -0.000000968 13 7 0.000006867 0.000008515 0.000001512 14 6 0.000005729 0.000000117 0.000002443 15 7 -0.000009538 -0.000008000 -0.000000203 16 7 0.000005138 -0.000000517 -0.000006427 17 6 -0.000000014 0.000004603 0.000000373 18 1 0.000000694 0.000004365 -0.000002875 19 1 0.000000331 0.000001073 -0.000001267 20 1 -0.000000098 -0.000000922 0.000002351 21 16 -0.000007740 -0.000005061 0.000013169 22 6 0.000000250 0.000004388 -0.000002188 23 1 0.000001120 -0.000000981 -0.000002357 24 1 -0.000001039 -0.000001600 -0.000001124 25 1 0.000000114 -0.000003047 -0.000002030 26 8 0.000010038 -0.000005665 -0.000003134 27 8 0.000001737 0.000003084 -0.000010665 28 6 0.000010934 -0.000002582 -0.000007435 29 6 -0.000003036 -0.000002134 0.000003582 30 6 -0.000001084 0.000000189 -0.000003461 31 6 -0.000000120 -0.000008017 0.000001147 32 6 -0.000000920 0.000000821 -0.000002257 33 6 -0.000003071 -0.000000023 -0.000000877 34 1 0.000002027 -0.000000114 -0.000000248 35 1 0.000001123 -0.000001490 -0.000001299 36 9 0.000002064 -0.000001128 -0.000002268 37 1 0.000000151 -0.000002177 -0.000001446 38 1 0.000000229 -0.000000906 -0.000000702 39 6 0.000018098 0.000000597 -0.000004726 40 6 -0.000000405 -0.000001242 0.000011549 41 6 0.000000657 0.000006445 -0.000010067 42 6 0.000001733 0.000001900 0.000003616 43 6 -0.000002517 -0.000005832 0.000000483 44 6 -0.000007147 0.000002124 0.000001540 45 6 -0.000004352 -0.000000925 0.000004032 46 8 -0.000001700 0.000000952 0.000003982 47 1 0.000001100 0.000002415 0.000001739 48 8 0.000003186 -0.000001049 0.000002486 49 1 -0.000000849 -0.000000449 0.000001876 50 1 0.000001280 -0.000000483 -0.000000149 51 8 -0.000004645 0.000004184 0.000000911 52 1 -0.000001675 -0.000000247 0.000001875 53 1 0.000000117 -0.000003047 0.000001780 54 1 -0.000001589 -0.000003050 0.000000766 55 1 -0.000001044 0.000001377 0.000001495 56 8 -0.000002450 -0.000002581 0.000005896 57 1 -0.000000069 -0.000000250 0.000000400 58 1 -0.000003036 -0.000001123 0.000002743 59 1 -0.000000251 -0.000002202 -0.000003145 60 1 -0.000005069 0.000000411 -0.000002945 61 1 0.000003131 0.000000766 0.000006149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018098 RMS 0.000004308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018333 RMS 0.000002995 Search for a local minimum. Step number 46 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 45 46 DE= -3.90D-04 DEPred=-5.34D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 9.69D-01 DXNew= 1.9908D-01 2.9073D+00 Trust test= 7.31D-01 RLast= 9.69D-01 DXMaxT set to 1.99D-01 ITU= 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 ITU= -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- -0.00346 0.00104 0.00146 0.00216 0.00232 Eigenvalues --- 0.00251 0.00260 0.00270 0.00298 0.00460 Eigenvalues --- 0.00479 0.00494 0.00552 0.00690 0.00822 Eigenvalues --- 0.01209 0.01269 0.01366 0.01492 0.01560 Eigenvalues --- 0.01614 0.01744 0.01764 0.01764 0.01765 Eigenvalues --- 0.01768 0.01770 0.01805 0.01832 0.01871 Eigenvalues --- 0.01969 0.02164 0.02359 0.02606 0.03103 Eigenvalues --- 0.03227 0.03396 0.03610 0.03680 0.04199 Eigenvalues --- 0.04331 0.04512 0.04694 0.04811 0.04995 Eigenvalues --- 0.05093 0.05183 0.05241 0.05403 0.05455 Eigenvalues --- 0.05505 0.05534 0.05580 0.06116 0.06414 Eigenvalues --- 0.07047 0.07256 0.07469 0.07671 0.08749 Eigenvalues --- 0.08871 0.09266 0.09770 0.12241 0.12787 Eigenvalues --- 0.14167 0.14784 0.14889 0.15490 0.15624 Eigenvalues --- 0.15676 0.15887 0.15925 0.15957 0.15973 Eigenvalues --- 0.15985 0.15999 0.16004 0.16008 0.16015 Eigenvalues --- 0.16018 0.16035 0.16095 0.16201 0.16381 Eigenvalues --- 0.16466 0.16607 0.16853 0.17283 0.17585 Eigenvalues --- 0.18146 0.18790 0.19458 0.19830 0.21093 Eigenvalues --- 0.21204 0.22006 0.22265 0.22906 0.23045 Eigenvalues --- 0.23788 0.24144 0.24267 0.24360 0.24883 Eigenvalues --- 0.24969 0.25018 0.25496 0.25715 0.25866 Eigenvalues --- 0.26821 0.26935 0.27495 0.27720 0.27764 Eigenvalues --- 0.28208 0.28341 0.28363 0.28446 0.28620 Eigenvalues --- 0.28737 0.28795 0.29797 0.30373 0.30807 Eigenvalues --- 0.31920 0.32382 0.33036 0.33192 0.33329 Eigenvalues --- 0.34117 0.34286 0.34623 0.34653 0.34691 Eigenvalues --- 0.34715 0.34763 0.34775 0.34792 0.34804 Eigenvalues --- 0.34809 0.34811 0.34812 0.34813 0.34814 Eigenvalues --- 0.34816 0.34819 0.34827 0.34832 0.34842 Eigenvalues --- 0.34873 0.34898 0.34958 0.35025 0.35289 Eigenvalues --- 0.35841 0.37318 0.38329 0.38677 0.39658 Eigenvalues --- 0.39903 0.40364 0.41046 0.41161 0.41504 Eigenvalues --- 0.41738 0.41850 0.41882 0.42941 0.43439 Eigenvalues --- 0.45580 0.48875 0.51390 0.56861 0.63128 Eigenvalues --- 0.68021 0.75977 Use linear search instead of GDIIS. RFO step: Lambda=-3.45702700D-03 EMin=-3.45684520D-03 I= 1 Eig= -3.46D-03 Dot1= 1.24D-05 I= 1 Stepn= 4.98D-01 RXN= 4.98D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.24D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.98D-01 in eigenvector direction(s). Step.Grad= 5.75D-06. Quartic linear search produced a step of -0.01502. Iteration 1 RMS(Cart)= 0.08783804 RMS(Int)= 0.00355865 Iteration 2 RMS(Cart)= 0.00686104 RMS(Int)= 0.00008270 Iteration 3 RMS(Cart)= 0.00002560 RMS(Int)= 0.00008115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90820 0.00000 0.00013 0.00305 0.00318 2.91138 R2 2.91331 0.00000 -0.00013 -0.00326 -0.00338 2.90993 R3 2.87675 -0.00001 -0.00001 0.00264 0.00262 2.87938 R4 2.06834 -0.00001 -0.00003 0.00381 0.00378 2.07213 R5 2.07090 0.00000 0.00001 -0.00087 -0.00087 2.07003 R6 2.06681 0.00000 0.00004 0.00156 0.00160 2.06841 R7 2.07093 0.00000 0.00000 0.00065 0.00065 2.07158 R8 2.07157 0.00000 -0.00001 -0.00215 -0.00216 2.06941 R9 2.07106 0.00000 -0.00001 0.00103 0.00102 2.07208 R10 2.06883 0.00000 -0.00003 -0.00196 -0.00200 2.06683 R11 2.66881 0.00001 -0.00008 0.00645 0.00642 2.67523 R12 2.53198 -0.00001 0.00006 -0.00763 -0.00755 2.52443 R13 2.67968 0.00000 0.00007 -0.00828 -0.00817 2.67151 R14 2.80148 -0.00001 0.00008 -0.00149 -0.00141 2.80007 R15 2.53293 0.00001 -0.00004 0.00325 0.00320 2.53612 R16 2.81838 0.00000 -0.00002 -0.00031 -0.00032 2.81806 R17 2.52505 0.00000 0.00002 -0.00686 -0.00688 2.51817 R18 2.52016 0.00000 -0.00007 0.01090 0.01079 2.53095 R19 2.64960 0.00000 0.00002 0.00017 0.00019 2.64979 R20 2.78157 0.00000 -0.00001 -0.00117 -0.00118 2.78039 R21 3.28588 -0.00001 0.00003 -0.01234 -0.01231 3.27357 R22 2.06181 0.00000 0.00001 -0.00447 -0.00446 2.05735 R23 2.05623 0.00000 0.00000 0.00377 0.00377 2.06000 R24 2.06883 0.00000 0.00000 -0.00048 -0.00048 2.06836 R25 3.39900 0.00000 0.00001 -0.00153 -0.00153 3.39747 R26 2.76224 -0.00001 0.00000 0.00373 0.00373 2.76597 R27 2.76875 -0.00001 0.00000 -0.02169 -0.02169 2.74706 R28 2.06513 0.00000 0.00000 0.00010 0.00010 2.06523 R29 2.06177 0.00000 0.00000 -0.00049 -0.00049 2.06128 R30 2.05695 0.00000 0.00000 0.00082 0.00082 2.05776 R31 2.65179 0.00000 0.00002 0.00041 0.00043 2.65222 R32 2.65086 0.00000 -0.00001 -0.00067 -0.00067 2.65019 R33 2.63252 0.00000 -0.00001 -0.00159 -0.00159 2.63092 R34 2.05113 0.00000 0.00000 -0.00086 -0.00086 2.05027 R35 2.62661 0.00000 0.00001 -0.00018 -0.00017 2.62644 R36 2.05034 0.00000 0.00000 0.00006 0.00006 2.05039 R37 2.62710 0.00000 0.00000 -0.00136 -0.00137 2.62572 R38 2.54809 0.00000 0.00000 -0.00039 -0.00039 2.54770 R39 2.63082 0.00000 0.00000 -0.00009 -0.00009 2.63073 R40 2.04965 0.00000 0.00000 -0.00009 -0.00009 2.04956 R41 2.04918 0.00000 0.00000 -0.00064 -0.00064 2.04854 R42 2.52764 0.00000 -0.00001 0.00141 0.00139 2.52904 R43 2.06153 0.00000 -0.00002 0.00477 0.00475 2.06628 R44 2.84251 0.00000 -0.00001 0.00087 0.00086 2.84337 R45 2.05759 0.00000 0.00000 0.00111 0.00111 2.05870 R46 2.91212 0.00000 -0.00002 0.00311 0.00309 2.91521 R47 2.70576 -0.00001 0.00002 -0.00180 -0.00178 2.70398 R48 2.08536 0.00000 0.00000 0.00168 0.00168 2.08704 R49 2.89662 0.00000 -0.00001 0.00246 0.00245 2.89907 R50 2.07135 0.00000 0.00000 -0.00029 -0.00029 2.07106 R51 2.07384 0.00000 0.00000 0.00041 0.00041 2.07425 R52 2.91154 0.00000 0.00000 -0.00710 -0.00711 2.90443 R53 2.67625 -0.00001 0.00000 0.00740 0.00739 2.68364 R54 2.09053 0.00000 0.00001 -0.00087 -0.00086 2.08967 R55 2.85771 0.00000 0.00002 -0.00013 -0.00011 2.85760 R56 2.07638 0.00000 0.00000 -0.00027 -0.00027 2.07611 R57 2.07006 0.00000 0.00000 0.00157 0.00158 2.07163 R58 2.54771 0.00000 0.00001 0.00037 0.00038 2.54809 R59 2.30152 0.00000 0.00000 -0.00265 -0.00265 2.29887 R60 1.84589 0.00000 0.00001 0.00075 0.00076 1.84665 R61 1.84288 0.00000 0.00000 0.00037 0.00036 1.84324 R62 1.83283 0.00000 0.00000 -0.00118 -0.00118 1.83165 A1 1.93952 0.00000 0.00006 0.00434 0.00420 1.94372 A2 1.93976 0.00000 -0.00056 -0.00160 -0.00253 1.93723 A3 1.88088 0.00000 -0.00010 0.00382 0.00362 1.88450 A4 1.92014 -0.00001 0.00036 0.02996 0.03032 1.95046 A5 1.89226 0.00000 0.00007 -0.00751 -0.00723 1.88503 A6 1.88956 0.00000 0.00016 -0.03094 -0.03068 1.85888 A7 1.94309 0.00000 0.00002 -0.00183 -0.00181 1.94128 A8 1.93103 0.00000 -0.00011 0.00438 0.00427 1.93530 A9 1.92117 0.00000 0.00007 0.00034 0.00041 1.92158 A10 1.88676 0.00000 0.00006 -0.00031 -0.00025 1.88651 A11 1.88538 0.00000 -0.00001 0.00297 0.00296 1.88833 A12 1.89499 0.00000 -0.00003 -0.00571 -0.00574 1.88926 A13 1.94856 0.00000 -0.00009 0.00159 0.00150 1.95006 A14 1.92564 0.00000 -0.00008 0.00453 0.00444 1.93008 A15 1.92543 0.00000 0.00007 0.00387 0.00393 1.92936 A16 1.88614 0.00000 0.00002 -0.00393 -0.00391 1.88223 A17 1.88365 0.00000 0.00001 -0.00795 -0.00793 1.87572 A18 1.89280 0.00000 0.00006 0.00150 0.00154 1.89434 A19 2.14475 0.00002 0.00028 -0.02096 -0.02100 2.12375 A20 2.00733 -0.00002 -0.00029 0.02301 0.02236 2.02970 A21 2.13109 0.00000 0.00000 -0.00185 -0.00218 2.12891 A22 2.01895 0.00000 -0.00001 0.00430 0.00422 2.02317 A23 2.10093 0.00001 0.00014 -0.00476 -0.00472 2.09621 A24 2.16309 0.00000 -0.00013 0.00000 -0.00022 2.16287 A25 2.11938 0.00000 0.00000 -0.00135 -0.00141 2.11797 A26 2.16689 0.00000 -0.00001 -0.00109 -0.00110 2.16580 A27 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-0.00009 0.03699 0.03690 0.92654 D123 2.95952 0.00000 -0.00008 0.03563 0.03556 2.99508 D124 0.83665 0.00000 -0.00008 0.03149 0.03143 0.86808 D125 -1.22865 0.00000 -0.00008 0.02401 0.02393 -1.20471 D126 0.94798 0.00000 -0.00008 0.04160 0.04151 0.98949 D127 -1.17489 0.00000 -0.00008 0.03746 0.03738 -1.13751 D128 3.04299 0.00000 -0.00008 0.02998 0.02989 3.07288 D129 -3.13807 0.00000 0.00000 0.02515 0.02516 -3.11291 D130 -1.06356 0.00000 0.00004 0.02733 0.02738 -1.03618 D131 1.00042 0.00000 0.00003 0.02596 0.02600 1.02642 D132 -1.05707 0.00000 -0.00001 0.03384 0.03383 -1.02325 D133 1.01743 0.00000 0.00003 0.03602 0.03604 1.05348 D134 3.08142 0.00000 0.00002 0.03465 0.03466 3.11608 D135 1.03505 0.00000 -0.00002 0.03218 0.03215 1.06720 D136 3.10955 0.00000 0.00002 0.03436 0.03437 -3.13926 D137 -1.10965 0.00000 0.00001 0.03299 0.03299 -1.07666 D138 -3.12630 0.00000 0.00009 -0.00155 -0.00145 -3.12775 D139 1.01253 0.00000 0.00010 -0.00161 -0.00152 1.01102 D140 -1.06246 0.00000 0.00011 0.00531 0.00542 -1.05704 D141 -2.81336 0.00000 -0.00007 -0.04292 -0.04299 -2.85635 D142 0.33898 0.00000 -0.00003 -0.04881 -0.04884 0.29015 D143 1.37992 0.00000 -0.00013 -0.04402 -0.04415 1.33577 D144 -1.75092 0.00000 -0.00009 -0.04991 -0.04999 -1.80092 D145 -0.63095 0.00000 -0.00010 -0.04604 -0.04615 -0.67710 D146 2.52139 0.00000 -0.00006 -0.05193 -0.05199 2.46940 D147 -3.10777 0.00000 0.00012 -0.02567 -0.02555 -3.13333 D148 0.02348 0.00000 0.00008 -0.02001 -0.01994 0.00354 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.572446 0.001800 NO RMS Displacement 0.090004 0.001200 NO Predicted change in Energy=-4.386890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.072300 -3.151632 -0.435656 2 6 0 -0.092289 -4.052000 0.814346 3 1 0 0.230136 -3.501531 1.704825 4 1 0 -1.099029 -4.439282 1.000207 5 1 0 0.583112 -4.904234 0.675576 6 6 0 -0.400635 -3.952488 -1.709241 7 1 0 -0.412741 -3.313242 -2.598301 8 1 0 0.344398 -4.740353 -1.872023 9 1 0 -1.386757 -4.418210 -1.626230 10 6 0 -1.003385 -1.957849 -0.263534 11 6 0 -0.528907 -0.626697 -0.347407 12 6 0 -1.483485 0.386309 -0.100098 13 7 0 -2.755059 0.087324 0.207848 14 6 0 -3.098979 -1.199935 0.227727 15 7 0 -2.278272 -2.237898 0.020700 16 7 0 -4.441018 -1.485524 0.516792 17 6 0 -4.875236 -2.885230 0.647406 18 1 0 -4.235642 -3.361434 1.388639 19 1 0 -5.911453 -2.890739 0.985861 20 1 0 -4.792682 -3.438363 -0.293456 21 16 0 -5.660565 -0.384907 -0.032939 22 6 0 -5.543451 0.969358 1.143739 23 1 0 -6.331799 1.674281 0.868128 24 1 0 -5.717526 0.568118 2.142996 25 1 0 -4.554783 1.416150 1.050672 26 8 0 -5.322552 0.106960 -1.369427 27 8 0 -6.908669 -1.090072 0.208233 28 6 0 -1.187823 1.846629 -0.162449 29 6 0 -1.682660 2.693403 0.841500 30 6 0 -1.457798 4.066695 0.799152 31 6 0 -0.744119 4.591028 -0.272025 32 6 0 -0.243872 3.785181 -1.287407 33 6 0 -0.457139 2.411246 -1.217957 34 1 0 -0.068420 1.777140 -2.006598 35 1 0 0.303803 4.232458 -2.109789 36 9 0 -0.527866 5.920765 -0.323390 37 1 0 -1.827436 4.730006 1.574173 38 1 0 -2.242731 2.264344 1.665732 39 6 0 0.903323 -0.364107 -0.621800 40 6 0 1.732737 0.325029 0.170813 41 6 0 3.199728 0.515418 -0.104237 42 6 0 4.039762 -0.020662 1.073373 43 6 0 5.563537 0.043493 0.907460 44 6 0 6.070512 -0.884893 -0.207582 45 6 0 7.576511 -0.846129 -0.338509 46 8 0 8.007007 -1.361882 -1.507626 47 1 0 8.982401 -1.302803 -1.501099 48 8 0 8.345282 -0.411195 0.497983 49 1 0 5.784302 -1.918623 0.030060 50 1 0 5.625857 -0.649011 -1.181456 51 8 0 6.134368 -0.312520 2.158121 52 1 0 7.101575 -0.256130 2.045253 53 1 0 5.862016 1.074868 0.642926 54 1 0 3.792991 0.548085 1.977120 55 1 0 3.758925 -1.064292 1.265189 56 8 0 3.388492 1.919616 -0.304307 57 1 0 4.337621 2.086726 -0.407791 58 1 0 3.456901 -0.037503 -1.025033 59 1 0 1.366546 0.795344 1.082697 60 1 0 1.315044 -0.823504 -1.524590 61 1 0 0.940043 -2.744213 -0.543049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1686169 0.0546958 0.0439390 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3616.3029590578 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.33D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001430 -0.000083 -0.005921 Ang= -0.70 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75472343 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790973 -0.000916338 -0.002187691 2 6 -0.000407326 0.000685737 0.000187927 3 1 0.000084914 -0.000286872 -0.000028690 4 1 -0.000157835 0.000623231 -0.000474069 5 1 0.000083589 -0.000127086 -0.000438445 6 6 0.001268713 0.001496746 0.000260315 7 1 -0.000414523 0.000287514 -0.000902608 8 1 0.000998097 -0.000418500 0.000096906 9 1 0.000514344 0.000198652 0.000812106 10 6 0.000785174 -0.002888985 -0.002935717 11 6 -0.000263392 0.000190399 0.001287953 12 6 0.000157681 0.002308238 -0.000350257 13 7 -0.000993996 -0.001647577 -0.002745957 14 6 -0.002463016 -0.001291080 0.003456166 15 7 0.002754422 0.004315650 0.003103868 16 7 -0.001243234 -0.000122891 0.001553194 17 6 -0.000601725 -0.002609734 -0.000270353 18 1 -0.000425694 -0.001852523 0.001073425 19 1 -0.001632649 -0.001272928 -0.000654981 20 1 -0.000535999 0.000488811 -0.000681638 21 16 -0.008043490 -0.002392310 -0.013248456 22 6 0.000892351 0.001367509 -0.000268789 23 1 0.000414667 -0.000170357 -0.000266962 24 1 0.000315607 -0.000019598 0.000050085 25 1 0.000268957 0.000526830 0.000740332 26 8 0.002287372 -0.000230928 0.001425016 27 8 0.008078487 0.006223062 0.009698310 28 6 -0.000501899 -0.002461080 -0.000272693 29 6 -0.000174771 0.000809579 0.000670416 30 6 0.000511851 0.000210874 -0.000193489 31 6 0.000312067 -0.000498308 -0.000390844 32 6 -0.000436300 -0.000211046 0.000007869 33 6 0.000222806 0.001709033 0.000359950 34 1 -0.000048547 0.000103427 0.000067407 35 1 0.000015156 -0.000140810 -0.000162442 36 9 -0.000098031 0.000304920 -0.000102011 37 1 -0.000020570 -0.000114647 -0.000007558 38 1 0.000269388 -0.000135992 0.000059140 39 6 -0.001895292 -0.002306973 -0.000352713 40 6 -0.000361767 0.000196182 0.000519958 41 6 0.000174384 -0.000450492 0.000105174 42 6 -0.000241317 -0.001766987 -0.000008480 43 6 -0.000545043 -0.000802518 -0.001359087 44 6 -0.001154144 -0.000826402 0.001280379 45 6 -0.001221667 0.001722973 0.000741097 46 8 -0.000146238 0.000760229 -0.000180523 47 1 0.000676060 -0.000263141 0.000537103 48 8 -0.000575415 -0.001866900 -0.001637584 49 1 -0.000487417 -0.000019231 0.000178110 50 1 -0.000368439 -0.000628035 -0.000016427 51 8 0.002131793 0.002917758 0.001651690 52 1 -0.000134197 0.001876860 -0.000137630 53 1 0.000994544 -0.000177743 -0.000298326 54 1 0.000518062 0.000913013 0.000097318 55 1 0.000010990 -0.000279753 -0.000014492 56 8 0.000058275 0.000213105 -0.000426996 57 1 -0.000359814 -0.000539861 -0.000600870 58 1 0.000605288 0.000127790 -0.000424152 59 1 0.000007542 0.000391058 0.000209935 60 1 0.001380779 -0.000070308 -0.001001566 61 1 -0.000048640 -0.001161243 0.002811351 ------------------------------------------------------------------- Cartesian Forces: Max 0.013248456 RMS 0.001905214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013629068 RMS 0.001605191 Search for a local minimum. Step number 47 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 46 ITU= 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99952. Iteration 1 RMS(Cart)= 0.09064146 RMS(Int)= 0.00354197 Iteration 2 RMS(Cart)= 0.00643520 RMS(Int)= 0.00001549 Iteration 3 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91138 -0.00122 -0.00318 0.00000 -0.00318 2.90820 R2 2.90993 -0.00040 0.00338 0.00000 0.00338 2.91331 R3 2.87938 -0.00097 -0.00262 0.00000 -0.00262 2.87675 R4 2.07213 -0.00167 -0.00378 0.00000 -0.00378 2.06835 R5 2.07003 0.00024 0.00087 0.00000 0.00087 2.07090 R6 2.06841 -0.00025 -0.00160 0.00000 -0.00160 2.06681 R7 2.07158 -0.00017 -0.00065 0.00000 -0.00065 2.07093 R8 2.06941 0.00082 0.00216 0.00000 0.00216 2.07157 R9 2.07208 -0.00052 -0.00102 0.00000 -0.00102 2.07106 R10 2.06683 0.00097 0.00200 0.00000 0.00200 2.06883 R11 2.67523 0.00039 -0.00642 0.00000 -0.00642 2.66881 R12 2.52443 0.00128 0.00755 0.00000 0.00755 2.53198 R13 2.67151 0.00172 0.00816 0.00000 0.00816 2.67968 R14 2.80007 0.00168 0.00141 0.00000 0.00141 2.80148 R15 2.53612 0.00038 -0.00319 0.00000 -0.00319 2.53293 R16 2.81806 -0.00013 0.00032 0.00000 0.00032 2.81838 R17 2.51817 0.00213 0.00688 0.00000 0.00688 2.52505 R18 2.53095 -0.00475 -0.01079 0.00000 -0.01079 2.52017 R19 2.64979 -0.00071 -0.00019 0.00000 -0.00019 2.64960 R20 2.78039 0.00071 0.00117 0.00000 0.00117 2.78157 R21 3.27357 0.00690 0.01230 0.00000 0.01230 3.28587 R22 2.05735 0.00198 0.00446 0.00000 0.00446 2.06181 R23 2.06000 -0.00208 -0.00377 0.00000 -0.00377 2.05623 R24 2.06836 0.00034 0.00048 0.00000 0.00048 2.06883 R25 3.39747 0.00059 0.00153 0.00000 0.00153 3.39900 R26 2.76597 -0.00223 -0.00373 0.00000 -0.00373 2.76225 R27 2.74706 0.01363 0.02168 0.00000 0.02168 2.76874 R28 2.06523 0.00013 -0.00010 0.00000 -0.00010 2.06513 R29 2.06128 0.00023 0.00049 0.00000 0.00049 2.06177 R30 2.05776 -0.00090 -0.00081 0.00000 -0.00081 2.05695 R31 2.65222 0.00015 -0.00043 0.00000 -0.00043 2.65179 R32 2.65019 0.00036 0.00067 0.00000 0.00067 2.65086 R33 2.63092 0.00048 0.00159 0.00000 0.00159 2.63251 R34 2.05027 0.00028 0.00086 0.00000 0.00086 2.05113 R35 2.62644 0.00026 0.00017 0.00000 0.00017 2.62661 R36 2.05039 -0.00001 -0.00006 0.00000 -0.00006 2.05034 R37 2.62572 0.00049 0.00137 0.00000 0.00137 2.62710 R38 2.54770 0.00016 0.00039 0.00000 0.00039 2.54809 R39 2.63073 0.00025 0.00009 0.00000 0.00009 2.63082 R40 2.04956 0.00003 0.00009 0.00000 0.00009 2.04965 R41 2.04854 0.00008 0.00064 0.00000 0.00064 2.04918 R42 2.52904 -0.00116 -0.00139 0.00000 -0.00139 2.52764 R43 2.06628 -0.00154 -0.00475 0.00000 -0.00475 2.06154 R44 2.84337 -0.00004 -0.00086 0.00000 -0.00086 2.84251 R45 2.05870 -0.00015 -0.00111 0.00000 -0.00111 2.05759 R46 2.91521 -0.00155 -0.00309 0.00000 -0.00309 2.91212 R47 2.70398 0.00080 0.00178 0.00000 0.00178 2.70576 R48 2.08704 -0.00065 -0.00168 0.00000 -0.00168 2.08536 R49 2.89907 -0.00115 -0.00245 0.00000 -0.00245 2.89663 R50 2.07106 0.00016 0.00029 0.00000 0.00029 2.07135 R51 2.07425 0.00006 -0.00041 0.00000 -0.00041 2.07384 R52 2.90443 0.00318 0.00710 0.00000 0.00710 2.91153 R53 2.68364 -0.00407 -0.00739 0.00000 -0.00739 2.67625 R54 2.08967 0.00019 0.00086 0.00000 0.00086 2.09053 R55 2.85760 0.00096 0.00011 0.00000 0.00011 2.85771 R56 2.07611 0.00017 0.00027 0.00000 0.00027 2.07638 R57 2.07163 -0.00050 -0.00158 0.00000 -0.00158 2.07006 R58 2.54809 -0.00027 -0.00038 0.00000 -0.00038 2.54771 R59 2.29887 0.00234 0.00265 0.00000 0.00265 2.30152 R60 1.84665 -0.00054 -0.00076 0.00000 -0.00076 1.84589 R61 1.84324 -0.00077 -0.00036 0.00000 -0.00036 1.84288 R62 1.83165 0.00084 0.00118 0.00000 0.00118 1.83283 A1 1.94372 0.00123 -0.00420 0.00000 -0.00420 1.93953 A2 1.93723 0.00001 0.00252 0.00000 0.00252 1.93976 A3 1.88450 -0.00116 -0.00362 0.00000 -0.00362 1.88088 A4 1.95046 -0.00267 -0.03031 0.00000 -0.03031 1.92015 A5 1.88503 0.00049 0.00722 0.00000 0.00722 1.89225 A6 1.85888 0.00220 0.03066 0.00000 0.03066 1.88954 A7 1.94128 0.00038 0.00181 0.00000 0.00181 1.94309 A8 1.93530 -0.00108 -0.00427 0.00000 -0.00427 1.93103 A9 1.92158 0.00011 -0.00041 0.00000 -0.00041 1.92117 A10 1.88651 0.00029 0.00025 0.00000 0.00025 1.88676 A11 1.88833 -0.00023 -0.00296 0.00000 -0.00296 1.88538 A12 1.88926 0.00057 0.00573 0.00000 0.00573 1.89499 A13 1.95006 -0.00037 -0.00150 0.00000 -0.00150 1.94856 A14 1.93008 -0.00090 -0.00443 0.00000 -0.00443 1.92564 A15 1.92936 0.00013 -0.00393 0.00000 -0.00393 1.92543 A16 1.88223 0.00066 0.00391 0.00000 0.00391 1.88614 A17 1.87572 0.00041 0.00793 0.00000 0.00793 1.88365 A18 1.89434 0.00013 -0.00153 0.00000 -0.00153 1.89281 A19 2.12375 0.00590 0.02099 0.00000 0.02099 2.14474 A20 2.02970 -0.00656 -0.02235 0.00000 -0.02235 2.00734 A21 2.12891 0.00071 0.00218 0.00000 0.00218 2.13109 A22 2.02317 -0.00166 -0.00422 0.00000 -0.00422 2.01896 A23 2.09621 0.00275 0.00472 0.00000 0.00472 2.10093 A24 2.16287 -0.00108 0.00022 0.00000 0.00022 2.16309 A25 2.11797 0.00019 0.00141 0.00000 0.00141 2.11938 A26 2.16580 0.00053 0.00110 0.00000 0.00110 2.16689 A27 1.99940 -0.00071 -0.00250 0.00000 -0.00250 1.99690 A28 2.05236 0.00005 -0.00089 0.00000 -0.00089 2.05147 A29 2.19961 -0.00013 -0.00036 0.00000 -0.00036 2.19925 A30 2.03402 0.00659 0.01059 0.00000 0.01059 2.04462 A31 2.04936 -0.00647 -0.01040 0.00000 -0.01040 2.03896 A32 2.04342 0.00083 0.00080 0.00000 0.00080 2.04422 A33 2.08807 -0.00929 -0.02423 0.00000 -0.02423 2.06384 A34 2.07028 0.00324 0.00619 0.00000 0.00619 2.07647 A35 2.00957 0.00604 0.02041 0.00000 0.02041 2.02998 A36 1.87882 0.00146 0.00785 0.00000 0.00785 1.88667 A37 1.88904 0.00070 0.00087 0.00000 0.00087 1.88991 A38 1.96297 -0.00179 -0.00870 0.00000 -0.00870 1.95426 A39 1.92287 -0.00063 -0.00114 0.00000 -0.00114 1.92173 A40 1.89642 -0.00013 -0.00051 0.00000 -0.00051 1.89591 A41 1.91350 0.00041 0.00174 0.00000 0.00174 1.91523 A42 1.79777 0.00256 0.00630 0.00000 0.00630 1.80407 A43 1.91845 -0.00057 0.00073 0.00000 0.00073 1.91918 A44 1.81687 0.00226 0.01095 0.00000 0.01095 1.82781 A45 1.90650 -0.00016 -0.00136 0.00000 -0.00136 1.90514 A46 1.88888 -0.00250 -0.00650 0.00000 -0.00650 1.88238 A47 2.10921 -0.00090 -0.00755 0.00000 -0.00755 2.10166 A48 1.84816 0.00075 0.00177 0.00000 0.00177 1.84993 A49 1.88819 0.00013 0.00249 0.00000 0.00249 1.89067 A50 1.88838 -0.00045 -0.00221 0.00000 -0.00221 1.88617 A51 1.93176 -0.00039 -0.00146 0.00000 -0.00146 1.93030 A52 1.94844 -0.00016 -0.00083 0.00000 -0.00083 1.94761 A53 1.95424 0.00016 0.00041 0.00000 0.00041 1.95466 A54 2.08404 -0.00051 -0.00141 0.00000 -0.00141 2.08263 A55 2.12824 0.00053 -0.00046 0.00000 -0.00046 2.12778 A56 2.07050 -0.00004 0.00089 0.00000 0.00089 2.07139 A57 2.11347 0.00017 0.00019 0.00000 0.00019 2.11366 A58 2.07926 0.00003 0.00086 0.00000 0.00086 2.08012 A59 2.09044 -0.00021 -0.00108 0.00000 -0.00108 2.08935 A60 2.06975 -0.00012 -0.00078 0.00000 -0.00078 2.06897 A61 2.12501 0.00003 -0.00018 0.00000 -0.00018 2.12482 A62 2.08842 0.00009 0.00097 0.00000 0.00097 2.08939 A63 2.12856 -0.00006 0.00014 0.00000 0.00014 2.12869 A64 2.07582 0.00028 0.00144 0.00000 0.00144 2.07726 A65 2.07880 -0.00022 -0.00157 0.00000 -0.00157 2.07723 A66 2.07234 0.00012 0.00066 0.00000 0.00066 2.07300 A67 2.09062 -0.00018 -0.00173 0.00000 -0.00173 2.08890 A68 2.12022 0.00006 0.00107 0.00000 0.00107 2.12129 A69 2.11146 -0.00007 -0.00098 0.00000 -0.00098 2.11048 A70 2.09309 0.00003 -0.00063 0.00000 -0.00063 2.09246 A71 2.07839 0.00004 0.00179 0.00000 0.00179 2.08018 A72 2.19029 0.00046 0.00844 0.00000 0.00844 2.19873 A73 2.02907 0.00020 -0.00396 0.00000 -0.00396 2.02511 A74 2.06233 -0.00060 -0.00319 0.00000 -0.00319 2.05914 A75 2.16655 -0.00043 -0.00160 0.00000 -0.00160 2.16495 A76 2.10566 -0.00018 0.00167 0.00000 0.00167 2.10732 A77 2.01098 0.00061 -0.00009 0.00000 -0.00009 2.01090 A78 1.92559 0.00010 0.00483 0.00000 0.00483 1.93042 A79 1.85288 0.00061 -0.00067 0.00000 -0.00067 1.85220 A80 1.89240 -0.00019 0.00029 0.00000 0.00029 1.89270 A81 1.95619 -0.00067 -0.00334 0.00000 -0.00334 1.95285 A82 1.91311 0.00020 0.00156 0.00000 0.00156 1.91467 A83 1.92199 -0.00004 -0.00264 0.00000 -0.00264 1.91934 A84 2.03060 -0.00128 -0.00667 0.00000 -0.00667 2.02393 A85 1.90343 -0.00067 -0.00933 0.00000 -0.00933 1.89410 A86 1.90126 0.00092 0.00651 0.00000 0.00651 1.90777 A87 1.86620 0.00113 0.00467 0.00000 0.00467 1.87087 A88 1.88892 0.00015 0.00394 0.00000 0.00394 1.89286 A89 1.86680 -0.00017 0.00140 0.00000 0.00140 1.86819 A90 1.96149 0.00148 0.00516 0.00000 0.00516 1.96665 A91 1.86870 -0.00251 -0.00898 0.00000 -0.00898 1.85972 A92 1.91025 -0.00037 -0.00072 0.00000 -0.00072 1.90954 A93 1.93360 0.00095 -0.00098 0.00000 -0.00098 1.93262 A94 1.87632 0.00008 0.00698 0.00000 0.00698 1.88331 A95 1.91346 0.00037 -0.00170 0.00000 -0.00170 1.91176 A96 1.95610 0.00334 0.00354 0.00000 0.00354 1.95963 A97 1.90233 -0.00043 -0.00108 0.00000 -0.00108 1.90125 A98 1.96138 -0.00065 0.00197 0.00000 0.00197 1.96335 A99 1.87790 -0.00097 -0.00297 0.00000 -0.00297 1.87493 A100 1.89813 -0.00176 -0.00252 0.00000 -0.00252 1.89562 A101 1.86393 0.00031 0.00071 0.00000 0.00071 1.86463 A102 1.96408 -0.00150 -0.00197 0.00000 -0.00197 1.96212 A103 2.18829 0.00191 0.00123 0.00000 0.00123 2.18952 A104 2.13080 -0.00041 0.00070 0.00000 0.00070 2.13150 A105 1.86477 -0.00085 -0.00433 0.00000 -0.00433 1.86044 A106 1.85686 -0.00314 -0.01063 0.00000 -0.01063 1.84624 A107 1.88946 0.00011 0.00035 0.00000 0.00035 1.88981 D1 3.05123 0.00113 0.05205 0.00000 0.05205 3.10328 D2 -1.13210 0.00103 0.05070 0.00000 0.05070 -1.08140 D3 0.95822 0.00111 0.05485 0.00000 0.05485 1.01307 D4 -1.04684 -0.00143 0.01155 0.00000 0.01155 -1.03529 D5 1.05301 -0.00153 0.01020 0.00000 0.01020 1.06321 D6 -3.13985 -0.00145 0.01435 0.00000 0.01435 -3.12550 D7 0.98450 0.00054 0.04791 0.00000 0.04791 1.03241 D8 3.08435 0.00044 0.04657 0.00000 0.04657 3.13092 D9 -1.10851 0.00053 0.05071 0.00000 0.05071 -1.05780 D10 3.11665 0.00012 0.07829 0.00000 0.07829 -3.08824 D11 -1.06976 0.00010 0.07924 0.00000 0.07924 -0.99053 D12 1.02860 -0.00023 0.07192 0.00000 0.07192 1.10052 D13 0.93893 0.00118 0.10015 0.00000 0.10015 1.03908 D14 3.03570 0.00116 0.10109 0.00000 0.10109 3.13679 D15 -1.14912 0.00083 0.09378 0.00000 0.09378 -1.05534 D16 -1.10012 -0.00028 0.07589 0.00000 0.07589 -1.02423 D17 0.99665 -0.00029 0.07684 0.00000 0.07684 1.07348 D18 3.09501 -0.00063 0.06952 0.00000 0.06952 -3.11865 D19 2.11858 0.00061 0.10507 0.00000 0.10507 2.22365 D20 -0.98000 -0.00042 0.05730 0.00000 0.05730 -0.92270 D21 -1.98328 0.00024 0.07947 0.00000 0.07947 -1.90381 D22 1.20133 -0.00079 0.03170 0.00000 0.03170 1.23303 D23 0.07153 0.00071 0.08965 0.00000 0.08965 0.16117 D24 -3.02705 -0.00032 0.04188 0.00000 0.04188 -2.98518 D25 -3.08643 -0.00046 -0.04193 0.00000 -0.04193 -3.12836 D26 0.01058 -0.00020 -0.01837 0.00000 -0.01837 -0.00779 D27 0.00970 0.00046 0.00862 0.00000 0.00862 0.01832 D28 3.10671 0.00072 0.03218 0.00000 0.03218 3.13889 D29 3.09657 0.00032 0.00868 0.00000 0.00868 3.10524 D30 -0.00188 -0.00085 -0.03919 0.00000 -0.03919 -0.04107 D31 0.01155 0.00035 0.02508 0.00000 0.02508 0.03662 D32 -3.12307 -0.00006 0.01232 0.00000 0.01232 -3.11075 D33 -3.08356 -0.00003 0.00045 0.00000 0.00045 -3.08311 D34 0.06501 -0.00044 -0.01231 0.00000 -0.01231 0.05270 D35 -2.11653 -0.00067 -0.10863 0.00000 -0.10863 -2.22516 D36 0.96491 0.00045 -0.07071 0.00000 -0.07071 0.89421 D37 0.97674 -0.00039 -0.08314 0.00000 -0.08314 0.89359 D38 -2.22501 0.00073 -0.04521 0.00000 -0.04521 -2.27022 D39 -0.03922 -0.00068 -0.02570 0.00000 -0.02570 -0.06492 D40 3.09601 -0.00030 -0.01409 0.00000 -0.01409 3.08193 D41 -2.37635 0.00017 0.02958 0.00000 0.02958 -2.34677 D42 0.79628 0.00070 0.05584 0.00000 0.05584 0.85213 D43 0.77180 -0.00022 0.01761 0.00000 0.01761 0.78941 D44 -2.33875 0.00032 0.04387 0.00000 0.04387 -2.29488 D45 0.05045 0.00026 -0.00826 0.00000 -0.00826 0.04219 D46 -3.11264 -0.00050 -0.01682 0.00000 -0.01682 -3.12946 D47 -0.02975 0.00051 0.04064 0.00000 0.04064 0.01089 D48 3.13351 0.00113 0.04895 0.00000 0.04895 -3.10073 D49 -3.06878 0.00147 0.03294 0.00000 0.03294 -3.03584 D50 0.59397 -0.00034 0.02202 0.00000 0.02202 0.61599 D51 0.05323 0.00085 0.02528 0.00000 0.02528 0.07851 D52 -2.56720 -0.00096 0.01436 0.00000 0.01436 -2.55285 D53 0.94856 -0.00106 -0.02023 0.00000 -0.02023 0.92833 D54 3.02666 -0.00062 -0.01673 0.00000 -0.01673 3.00993 D55 -1.13991 -0.00077 -0.01948 0.00000 -0.01948 -1.15939 D56 -2.69687 0.00009 -0.01321 0.00000 -0.01321 -2.71008 D57 -0.61878 0.00052 -0.00971 0.00000 -0.00971 -0.62848 D58 1.49784 0.00037 -0.01245 0.00000 -0.01245 1.48539 D59 -1.34844 -0.00226 -0.01268 0.00000 -0.01268 -1.36112 D60 0.68165 -0.00136 -0.01064 0.00000 -0.01064 0.67101 D61 2.96445 -0.00129 -0.01191 0.00000 -0.01191 2.95254 D62 2.29157 0.00045 -0.01052 0.00000 -0.01052 2.28104 D63 -1.96153 0.00134 -0.00848 0.00000 -0.00848 -1.97001 D64 0.32127 0.00142 -0.00975 0.00000 -0.00975 0.31152 D65 -3.09424 -0.00069 -0.00511 0.00000 -0.00511 -3.09935 D66 -1.02275 -0.00069 -0.00461 0.00000 -0.00461 -1.02736 D67 1.09783 -0.00068 -0.00395 0.00000 -0.00395 1.09388 D68 1.15035 -0.00127 -0.00856 0.00000 -0.00856 1.14179 D69 -3.06133 -0.00126 -0.00806 0.00000 -0.00806 -3.06940 D70 -0.94076 -0.00125 -0.00741 0.00000 -0.00741 -0.94816 D71 -1.17732 0.00202 0.00742 0.00000 0.00742 -1.16991 D72 0.89418 0.00203 0.00791 0.00000 0.00791 0.90209 D73 3.01475 0.00203 0.00857 0.00000 0.00857 3.02333 D74 -3.11172 0.00009 0.00819 0.00000 0.00819 -3.10353 D75 0.03786 0.00024 0.01179 0.00000 0.01179 0.04964 D76 -0.00013 -0.00042 -0.01725 0.00000 -0.01725 -0.01738 D77 -3.13374 -0.00027 -0.01365 0.00000 -0.01365 3.13579 D78 3.09084 0.00004 -0.00320 0.00000 -0.00320 3.08763 D79 -0.02677 -0.00023 -0.01542 0.00000 -0.01542 -0.04219 D80 -0.01995 0.00058 0.02294 0.00000 0.02294 0.00299 D81 -3.13755 0.00031 0.01072 0.00000 0.01072 -3.12683 D82 0.01455 0.00004 0.00286 0.00000 0.00286 0.01741 D83 -3.13154 0.00014 0.00526 0.00000 0.00526 -3.12628 D84 -3.13508 -0.00011 -0.00074 0.00000 -0.00074 -3.13582 D85 0.00202 0.00000 0.00165 0.00000 0.00165 0.00367 D86 -0.00952 0.00020 0.00644 0.00000 0.00644 -0.00308 D87 3.13607 -0.00004 0.00010 0.00000 0.00010 3.13617 D88 3.13647 0.00010 0.00409 0.00000 0.00409 3.14057 D89 -0.00112 -0.00015 -0.00225 0.00000 -0.00225 -0.00337 D90 -0.00996 -0.00004 -0.00090 0.00000 -0.00090 -0.01086 D91 3.13590 -0.00012 -0.00292 0.00000 -0.00292 3.13298 D92 3.12762 0.00020 0.00545 0.00000 0.00545 3.13307 D93 -0.00970 0.00013 0.00343 0.00000 0.00343 -0.00627 D94 0.02488 -0.00035 -0.01408 0.00000 -0.01408 0.01080 D95 -3.14050 -0.00009 -0.00198 0.00000 -0.00198 3.14071 D96 -3.12105 -0.00028 -0.01203 0.00000 -0.01203 -3.13308 D97 -0.00325 -0.00002 0.00007 0.00000 0.00007 -0.00318 D98 3.08601 0.00133 0.03629 0.00000 0.03629 3.12231 D99 -0.05618 0.00097 0.03098 0.00000 0.03098 -0.02520 D100 0.00561 0.00017 -0.00228 0.00000 -0.00228 0.00333 D101 -3.13659 -0.00019 -0.00759 0.00000 -0.00759 3.13901 D102 -2.13599 -0.00015 0.08037 0.00000 0.08037 -2.05562 D103 2.02398 0.00023 0.08207 0.00000 0.08207 2.10605 D104 -0.04074 0.00004 0.08537 0.00000 0.08537 0.04463 D105 1.00618 0.00019 0.08541 0.00000 0.08541 1.09159 D106 -1.11704 0.00057 0.08712 0.00000 0.08712 -1.02992 D107 3.10143 0.00038 0.09042 0.00000 0.09042 -3.09134 D108 3.09201 -0.00014 -0.00280 0.00000 -0.00280 3.08921 D109 -1.07962 -0.00007 -0.00851 0.00000 -0.00851 -1.08813 D110 0.95210 -0.00014 -0.00844 0.00000 -0.00844 0.94366 D111 -1.13038 0.00027 -0.00260 0.00000 -0.00260 -1.13298 D112 0.98117 0.00033 -0.00831 0.00000 -0.00831 0.97287 D113 3.01290 0.00026 -0.00824 0.00000 -0.00824 3.00466 D114 1.00928 -0.00009 -0.00714 0.00000 -0.00714 1.00214 D115 3.12083 -0.00003 -0.01285 0.00000 -0.01285 3.10798 D116 -1.13063 -0.00010 -0.01278 0.00000 -0.01278 -1.14341 D117 3.05673 -0.00014 -0.02986 0.00000 -0.02986 3.02687 D118 0.95320 -0.00027 -0.03341 0.00000 -0.03341 0.91979 D119 -1.18141 -0.00004 -0.03124 0.00000 -0.03124 -1.21266 D120 -1.15685 -0.00068 -0.04850 0.00000 -0.04850 -1.20535 D121 2.99933 -0.00108 -0.04437 0.00000 -0.04437 2.95496 D122 0.92654 0.00011 -0.03688 0.00000 -0.03688 0.88966 D123 2.99508 0.00017 -0.03554 0.00000 -0.03554 2.95954 D124 0.86808 -0.00022 -0.03142 0.00000 -0.03142 0.83666 D125 -1.20471 0.00097 -0.02392 0.00000 -0.02392 -1.22864 D126 0.98949 -0.00027 -0.04149 0.00000 -0.04149 0.94800 D127 -1.13751 -0.00067 -0.03736 0.00000 -0.03736 -1.17488 D128 3.07288 0.00053 -0.02987 0.00000 -0.02987 3.04301 D129 -3.11291 0.00018 -0.02515 0.00000 -0.02515 -3.13806 D130 -1.03618 0.00076 -0.02737 0.00000 -0.02737 -1.06355 D131 1.02642 0.00047 -0.02599 0.00000 -0.02599 1.00043 D132 -1.02325 -0.00137 -0.03381 0.00000 -0.03381 -1.05706 D133 1.05348 -0.00079 -0.03603 0.00000 -0.03603 1.01745 D134 3.11608 -0.00108 -0.03465 0.00000 -0.03465 3.08143 D135 1.06720 -0.00031 -0.03214 0.00000 -0.03214 1.03506 D136 -3.13926 0.00026 -0.03435 0.00000 -0.03435 3.10957 D137 -1.07666 -0.00003 -0.03297 0.00000 -0.03297 -1.10963 D138 -3.12775 0.00098 0.00145 0.00000 0.00145 -3.12630 D139 1.01102 0.00022 0.00151 0.00000 0.00151 1.01253 D140 -1.05704 -0.00070 -0.00542 0.00000 -0.00542 -1.06246 D141 -2.85635 0.00016 0.04297 0.00000 0.04297 -2.81338 D142 0.29015 0.00031 0.04881 0.00000 0.04881 0.33896 D143 1.33577 -0.00068 0.04413 0.00000 0.04413 1.37990 D144 -1.80092 -0.00052 0.04997 0.00000 0.04997 -1.75095 D145 -0.67710 0.00037 0.04613 0.00000 0.04613 -0.63097 D146 2.46940 0.00053 0.05197 0.00000 0.05197 2.52137 D147 -3.13333 0.00056 0.02554 0.00000 0.02554 -3.10779 D148 0.00354 0.00042 0.01993 0.00000 0.01993 0.02347 Item Value Threshold Converged? Maximum Force 0.013629 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.572183 0.001800 NO RMS Displacement 0.089962 0.001200 NO Predicted change in Energy=-4.727057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166804 -3.210912 -0.393095 2 6 0 -0.343614 -4.187463 0.783113 3 1 0 -0.073546 -3.717436 1.735515 4 1 0 -1.382101 -4.523535 0.852406 5 1 0 0.298551 -5.064479 0.643672 6 6 0 -0.495617 -3.893093 -1.735934 7 1 0 -0.320779 -3.221189 -2.584282 8 1 0 0.128223 -4.783617 -1.873455 9 1 0 -1.546463 -4.199204 -1.759556 10 6 0 -1.032202 -1.971584 -0.212564 11 6 0 -0.516513 -0.658889 -0.286182 12 6 0 -1.455816 0.382836 -0.078061 13 7 0 -2.737754 0.120381 0.212353 14 6 0 -3.118819 -1.160271 0.224436 15 7 0 -2.329527 -2.215109 0.017401 16 7 0 -4.464908 -1.424513 0.514486 17 6 0 -4.882013 -2.827726 0.668202 18 1 0 -4.228111 -3.296935 1.404864 19 1 0 -5.911728 -2.841236 1.019611 20 1 0 -4.804944 -3.383288 -0.271986 21 16 0 -5.680986 -0.316222 -0.047926 22 6 0 -5.574400 1.046400 1.121314 23 1 0 -6.355886 1.753343 0.831881 24 1 0 -5.762357 0.655072 2.122266 25 1 0 -4.583182 1.487959 1.035739 26 8 0 -5.335064 0.168896 -1.382699 27 8 0 -6.951406 -1.008397 0.183583 28 6 0 -1.125147 1.835316 -0.150900 29 6 0 -1.598890 2.698999 0.848492 30 6 0 -1.350352 4.068598 0.793150 31 6 0 -0.637099 4.570966 -0.288899 32 6 0 -0.166656 3.748379 -1.306096 33 6 0 -0.408947 2.379724 -1.227218 34 1 0 -0.045719 1.732007 -2.017413 35 1 0 0.379137 4.180962 -2.137599 36 9 0 -0.396564 5.896065 -0.355339 37 1 0 -1.699618 4.743870 1.567248 38 1 0 -2.158722 2.287101 1.682186 39 6 0 0.926737 -0.433572 -0.539172 40 6 0 1.744674 0.325450 0.198366 41 6 0 3.210931 0.504927 -0.085306 42 6 0 4.059125 -0.029624 1.084988 43 6 0 5.578842 0.027447 0.893246 44 6 0 6.079783 -0.958762 -0.179254 45 6 0 7.580265 -0.898416 -0.357499 46 8 0 7.980605 -1.430033 -1.529987 47 1 0 8.955820 -1.375778 -1.542399 48 8 0 8.369558 -0.440257 0.448985 49 1 0 5.826149 -1.981878 0.130911 50 1 0 5.605220 -0.795578 -1.152970 51 8 0 6.155783 -0.266141 2.152850 52 1 0 7.120644 -0.212894 2.021531 53 1 0 5.871900 1.047408 0.580828 54 1 0 3.823479 0.555326 1.981516 55 1 0 3.774241 -1.068466 1.294740 56 8 0 3.407523 1.908395 -0.289658 57 1 0 4.359737 2.073375 -0.371871 58 1 0 3.458437 -0.048507 -1.007379 59 1 0 1.369588 0.869653 1.063642 60 1 0 1.349746 -0.957151 -1.397677 61 1 0 0.881663 -2.897333 -0.412117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687770 0.0544958 0.0438151 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4786473437 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000003 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001429 0.000083 0.005918 Ang= 0.70 deg. 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(RB3LYP) = -1968.75634617 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010697 -0.000002516 -0.000011939 2 6 -0.000000839 0.000001030 0.000001606 3 1 -0.000001585 0.000000141 0.000000565 4 1 0.000000038 0.000003195 -0.000001767 5 1 -0.000001103 0.000002913 0.000001743 6 6 0.000003379 0.000006613 0.000004208 7 1 0.000000564 0.000000752 -0.000000135 8 1 -0.000000154 0.000002289 0.000000231 9 1 0.000001995 0.000002956 0.000000858 10 6 -0.000010051 0.000007336 0.000006821 11 6 -0.000004922 0.000004064 -0.000007823 12 6 -0.000011263 -0.000009702 -0.000001094 13 7 0.000006355 0.000007690 0.000000197 14 6 0.000004463 -0.000000565 0.000004038 15 7 -0.000008302 -0.000005949 0.000001197 16 7 0.000004605 -0.000000546 -0.000005616 17 6 -0.000000326 0.000003368 0.000000155 18 1 0.000000479 0.000003472 -0.000002395 19 1 -0.000000409 0.000000518 -0.000001606 20 1 -0.000000359 -0.000000673 0.000002021 21 16 -0.000011516 -0.000006152 0.000006902 22 6 0.000000642 0.000005026 -0.000002319 23 1 0.000001309 -0.000001068 -0.000002474 24 1 -0.000000890 -0.000001606 -0.000001096 25 1 0.000000229 -0.000002799 -0.000001657 26 8 0.000011148 -0.000005800 -0.000002420 27 8 0.000005429 0.000005951 -0.000006104 28 6 0.000010704 -0.000003744 -0.000007599 29 6 -0.000003229 -0.000001749 0.000004021 30 6 -0.000000793 0.000000258 -0.000003496 31 6 0.000000060 -0.000008242 0.000000899 32 6 -0.000001220 0.000000731 -0.000002193 33 6 -0.000002896 0.000000731 -0.000000604 34 1 0.000002011 -0.000000066 -0.000000230 35 1 0.000001116 -0.000001543 -0.000001403 36 9 0.000002028 -0.000000962 -0.000002381 37 1 0.000000163 -0.000002229 -0.000001475 38 1 0.000000353 -0.000000960 -0.000000702 39 6 0.000017277 -0.000000559 -0.000004987 40 6 -0.000000641 -0.000001083 0.000011869 41 6 0.000000687 0.000006230 -0.000009957 42 6 0.000001575 0.000001045 0.000003605 43 6 -0.000002807 -0.000006159 -0.000000148 44 6 -0.000007674 0.000001725 0.000002118 45 6 -0.000004857 -0.000000121 0.000004412 46 8 -0.000001766 0.000001293 0.000003900 47 1 0.000001419 0.000002279 0.000001996 48 8 0.000002894 -0.000001891 0.000001709 49 1 -0.000001084 -0.000000472 0.000001956 50 1 0.000001120 -0.000000807 -0.000000174 51 8 -0.000003646 0.000005577 0.000001723 52 1 -0.000001753 0.000000653 0.000001850 53 1 0.000000597 -0.000003130 0.000001616 54 1 -0.000001315 -0.000002627 0.000000800 55 1 -0.000001032 0.000001246 0.000001458 56 8 -0.000002431 -0.000002483 0.000005668 57 1 -0.000000219 -0.000000500 0.000000135 58 1 -0.000002721 -0.000001056 0.000002547 59 1 -0.000000270 -0.000002056 -0.000003055 60 1 -0.000004414 0.000000410 -0.000003446 61 1 0.000003151 0.000000323 0.000007468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017277 RMS 0.000004188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021534 RMS 0.000003094 Search for a local minimum. Step number 48 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 46 ITU= 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.44791 -0.00001 0.00145 0.00218 0.00230 Eigenvalues --- 0.00249 0.00260 0.00269 0.00302 0.00440 Eigenvalues --- 0.00465 0.00493 0.00508 0.00651 0.00738 Eigenvalues --- 0.00830 0.01279 0.01292 0.01395 0.01518 Eigenvalues --- 0.01562 0.01664 0.01763 0.01763 0.01765 Eigenvalues --- 0.01767 0.01768 0.01777 0.01798 0.01866 Eigenvalues --- 0.01914 0.02153 0.02368 0.02540 0.02825 Eigenvalues --- 0.03186 0.03383 0.03435 0.03669 0.03773 Eigenvalues --- 0.04226 0.04364 0.04517 0.04695 0.04878 Eigenvalues --- 0.05024 0.05147 0.05208 0.05266 0.05407 Eigenvalues --- 0.05460 0.05553 0.05575 0.05591 0.06122 Eigenvalues --- 0.06420 0.07058 0.07305 0.07485 0.07749 Eigenvalues --- 0.08809 0.08979 0.09282 0.09847 0.12508 Eigenvalues --- 0.12959 0.13814 0.15138 0.15479 0.15585 Eigenvalues --- 0.15690 0.15854 0.15886 0.15950 0.15968 Eigenvalues --- 0.15981 0.15991 0.16000 0.16006 0.16015 Eigenvalues --- 0.16032 0.16040 0.16051 0.16190 0.16301 Eigenvalues --- 0.16476 0.16526 0.16985 0.17131 0.17336 Eigenvalues --- 0.17625 0.18304 0.19321 0.20012 0.20103 Eigenvalues --- 0.21638 0.22045 0.22602 0.22889 0.23059 Eigenvalues --- 0.23369 0.24197 0.24215 0.24405 0.24800 Eigenvalues --- 0.24938 0.25045 0.25244 0.25725 0.25848 Eigenvalues --- 0.26430 0.26859 0.27553 0.27654 0.28090 Eigenvalues --- 0.28311 0.28320 0.28398 0.28532 0.28633 Eigenvalues --- 0.28764 0.29011 0.29771 0.30120 0.30535 Eigenvalues --- 0.31898 0.32195 0.32561 0.33091 0.33589 Eigenvalues --- 0.33988 0.34354 0.34636 0.34660 0.34683 Eigenvalues --- 0.34696 0.34728 0.34789 0.34799 0.34803 Eigenvalues --- 0.34808 0.34811 0.34812 0.34813 0.34815 Eigenvalues --- 0.34816 0.34818 0.34828 0.34829 0.34838 Eigenvalues --- 0.34866 0.34885 0.34982 0.35123 0.35684 Eigenvalues --- 0.35935 0.36997 0.38360 0.38680 0.39791 Eigenvalues --- 0.39948 0.40341 0.40870 0.41106 0.41475 Eigenvalues --- 0.41745 0.41863 0.42034 0.42434 0.43456 Eigenvalues --- 0.44883 0.49166 0.51488 0.56080 0.62222 Eigenvalues --- 0.65763 0.77463 RFO step: Lambda=-4.47909140D-01 EMin=-4.47909137D-01 I= 1 Eig= -4.48D-01 Dot1= 1.58D-05 I= 1 Stepn= 4.98D-01 RXN= 4.98D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.58D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.98D-01 in eigenvector direction(s). Step.Grad= 1.53D-07. Quartic linear search produced a step of -0.97320. Maximum step size ( 0.199) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.23438183 RMS(Int)= 0.00756431 Iteration 2 RMS(Cart)= 0.03051491 RMS(Int)= 0.00018395 Iteration 3 RMS(Cart)= 0.00033353 RMS(Int)= 0.00015833 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90820 0.00000 0.00000 -0.01324 -0.01324 2.89496 R2 2.91331 0.00000 0.00000 0.05590 0.05590 2.96921 R3 2.87675 -0.00001 0.00000 -0.06502 -0.06502 2.81173 R4 2.06835 -0.00001 0.00000 -0.02910 -0.02910 2.03924 R5 2.07090 0.00000 0.00000 0.00760 0.00760 2.07850 R6 2.06681 0.00000 0.00000 0.00511 0.00511 2.07192 R7 2.07093 0.00000 0.00000 -0.00192 -0.00192 2.06901 R8 2.07157 0.00000 0.00000 0.00225 0.00225 2.07382 R9 2.07106 0.00000 0.00000 0.01086 0.01086 2.08192 R10 2.06883 0.00000 0.00000 -0.00361 -0.00361 2.06522 R11 2.66881 0.00001 0.00000 -0.00860 -0.00860 2.66022 R12 2.53198 -0.00001 0.00000 0.01520 0.01516 2.54714 R13 2.67968 0.00000 0.00000 0.03218 0.03223 2.71191 R14 2.80148 -0.00001 0.00000 -0.09192 -0.09192 2.70956 R15 2.53293 0.00001 0.00000 -0.02854 -0.02851 2.50442 R16 2.81838 0.00000 0.00000 0.02344 0.02344 2.84182 R17 2.52505 0.00000 0.00000 0.06139 0.06139 2.58644 R18 2.52017 0.00000 -0.00001 -0.04778 -0.04782 2.47234 R19 2.64960 0.00000 0.00000 -0.06780 -0.06780 2.58180 R20 2.78157 0.00000 0.00000 0.01939 0.01939 2.80096 R21 3.28587 0.00000 0.00001 -0.03456 -0.03456 3.25132 R22 2.06181 0.00000 0.00000 -0.00823 -0.00823 2.05358 R23 2.05623 0.00000 0.00000 -0.01322 -0.01322 2.04301 R24 2.06883 0.00000 0.00000 0.00129 0.00129 2.07013 R25 3.39900 0.00000 0.00000 -0.00090 -0.00090 3.39810 R26 2.76225 -0.00001 0.00000 -0.00275 -0.00275 2.75950 R27 2.76874 0.00000 0.00001 0.10658 0.10659 2.87533 R28 2.06513 0.00000 0.00000 0.00261 0.00261 2.06775 R29 2.06177 0.00000 0.00000 -0.00254 -0.00254 2.05923 R30 2.05695 0.00000 0.00000 0.00786 0.00786 2.06481 R31 2.65179 0.00000 0.00000 -0.05214 -0.05216 2.59964 R32 2.65086 0.00000 0.00000 0.02320 0.02327 2.67414 R33 2.63251 0.00000 0.00000 0.03337 0.03329 2.66580 R34 2.05113 0.00000 0.00000 0.00359 0.00359 2.05472 R35 2.62661 0.00000 0.00000 -0.03101 -0.03108 2.59552 R36 2.05034 0.00000 0.00000 -0.00067 -0.00067 2.04967 R37 2.62710 0.00000 0.00000 0.02254 0.02255 2.64965 R38 2.54809 0.00000 0.00000 0.01533 0.01533 2.56343 R39 2.63082 0.00000 0.00000 -0.02066 -0.02058 2.61025 R40 2.04965 0.00000 0.00000 -0.00220 -0.00220 2.04745 R41 2.04918 0.00000 0.00000 -0.00256 -0.00256 2.04662 R42 2.52764 -0.00001 0.00000 0.00533 0.00533 2.53297 R43 2.06154 0.00000 0.00000 0.04741 0.04741 2.10895 R44 2.84251 0.00000 0.00000 0.03174 0.03174 2.87425 R45 2.05759 0.00000 0.00000 -0.00142 -0.00142 2.05617 R46 2.91212 0.00000 0.00000 0.01107 0.01107 2.92319 R47 2.70576 0.00000 0.00000 -0.02147 -0.02147 2.68430 R48 2.08536 0.00000 0.00000 0.00335 0.00335 2.08871 R49 2.89663 0.00000 0.00000 0.01755 0.01755 2.91417 R50 2.07135 0.00000 0.00000 -0.00222 -0.00222 2.06913 R51 2.07384 0.00000 0.00000 -0.00098 -0.00098 2.07285 R52 2.91153 0.00000 0.00000 0.00449 0.00449 2.91602 R53 2.67625 -0.00001 0.00000 -0.03394 -0.03394 2.64231 R54 2.09053 0.00000 0.00000 -0.00511 -0.00511 2.08541 R55 2.85771 0.00000 0.00000 -0.02490 -0.02490 2.83282 R56 2.07638 0.00000 0.00000 0.00401 0.00401 2.08038 R57 2.07006 0.00000 0.00000 -0.01712 -0.01712 2.05293 R58 2.54771 0.00000 0.00000 -0.00525 -0.00525 2.54246 R59 2.30152 0.00000 0.00000 0.01339 0.01340 2.31492 R60 1.84589 0.00000 0.00000 -0.01205 -0.01205 1.83383 R61 1.84288 0.00000 0.00000 0.00138 0.00138 1.84426 R62 1.83283 0.00000 0.00000 0.00760 0.00760 1.84043 A1 1.93953 0.00000 0.00000 0.00961 0.00998 1.94950 A2 1.93976 0.00000 0.00000 0.03497 0.03486 1.97462 A3 1.88088 0.00000 0.00000 -0.02387 -0.02427 1.85660 A4 1.92015 -0.00001 -0.00001 -0.05962 -0.05944 1.86071 A5 1.89225 0.00000 0.00000 0.01619 0.01643 1.90869 A6 1.88954 0.00000 0.00001 0.02388 0.02404 1.91358 A7 1.94309 0.00000 0.00000 -0.02081 -0.02087 1.92222 A8 1.93103 0.00000 0.00000 -0.00574 -0.00580 1.92523 A9 1.92117 0.00000 0.00000 0.00266 0.00267 1.92383 A10 1.88676 0.00000 0.00000 0.00844 0.00832 1.89508 A11 1.88538 0.00000 0.00000 0.01094 0.01095 1.89633 A12 1.89499 0.00000 0.00000 0.00556 0.00557 1.90056 A13 1.94856 0.00000 0.00000 -0.00293 -0.00300 1.94556 A14 1.92564 0.00000 0.00000 -0.00147 -0.00159 1.92405 A15 1.92543 0.00000 0.00000 -0.05161 -0.05181 1.87362 A16 1.88614 0.00000 0.00000 0.00005 0.00005 1.88619 A17 1.88365 0.00000 0.00000 0.03499 0.03486 1.91850 A18 1.89281 0.00000 0.00000 0.02357 0.02331 1.91611 A19 2.14474 0.00002 0.00001 0.16337 0.16336 2.30810 A20 2.00734 -0.00002 -0.00001 -0.15204 -0.15206 1.85529 A21 2.13109 0.00000 0.00000 -0.01135 -0.01135 2.11975 A22 2.01896 0.00000 0.00000 -0.00872 -0.00863 2.01032 A23 2.10093 0.00001 0.00000 0.04653 0.04648 2.14741 A24 2.16309 -0.00001 0.00000 -0.03784 -0.03789 2.12520 A25 2.11938 0.00000 0.00000 0.02569 0.02580 2.14518 A26 2.16689 0.00000 0.00000 -0.01291 -0.01298 2.15392 A27 1.99690 0.00000 0.00000 -0.01281 -0.01287 1.98402 A28 2.05147 0.00000 0.00000 -0.03249 -0.03239 2.01909 A29 2.19925 0.00000 0.00000 0.00933 0.00904 2.20828 A30 2.04462 0.00000 0.00000 -0.02094 -0.02121 2.02340 A31 2.03896 0.00000 0.00000 0.01272 0.01244 2.05140 A32 2.04422 0.00000 0.00000 0.01705 0.01698 2.06121 A33 2.06384 0.00000 -0.00001 -0.02470 -0.02459 2.03925 A34 2.07647 -0.00001 0.00000 -0.02662 -0.02651 2.04997 A35 2.02998 0.00001 0.00001 0.04976 0.04970 2.07968 A36 1.88667 0.00000 0.00000 -0.03516 -0.03506 1.85161 A37 1.88991 0.00000 0.00000 0.00361 0.00339 1.89330 A38 1.95426 0.00001 0.00000 0.03376 0.03374 1.98801 A39 1.92173 0.00000 0.00000 0.00379 0.00366 1.92539 A40 1.89591 0.00000 0.00000 -0.00300 -0.00272 1.89318 A41 1.91523 0.00000 0.00000 -0.00346 -0.00374 1.91149 A42 1.80407 0.00000 0.00000 -0.00016 -0.00018 1.80388 A43 1.91918 0.00000 0.00000 0.00059 0.00001 1.91920 A44 1.82781 0.00001 0.00001 0.04725 0.04708 1.87490 A45 1.90514 0.00000 0.00000 -0.04669 -0.04702 1.85812 A46 1.88238 0.00000 0.00000 -0.01018 -0.01056 1.87181 A47 2.10166 0.00000 0.00000 0.01101 0.00982 2.11148 A48 1.84993 0.00000 0.00000 0.00051 0.00051 1.85044 A49 1.89067 0.00000 0.00000 -0.00187 -0.00187 1.88881 A50 1.88617 0.00000 0.00000 0.00206 0.00206 1.88823 A51 1.93030 0.00000 0.00000 0.00473 0.00473 1.93503 A52 1.94761 0.00000 0.00000 0.00162 0.00161 1.94923 A53 1.95466 0.00000 0.00000 -0.00681 -0.00681 1.94785 A54 2.08263 0.00000 0.00000 0.03244 0.03241 2.11504 A55 2.12778 0.00000 0.00000 -0.06315 -0.06319 2.06460 A56 2.07139 0.00000 0.00000 0.03069 0.03077 2.10216 A57 2.11366 0.00000 0.00000 -0.01953 -0.01962 2.09404 A58 2.08012 0.00000 0.00000 0.01913 0.01917 2.09928 A59 2.08935 0.00000 0.00000 0.00047 0.00051 2.08986 A60 2.06897 0.00000 0.00000 -0.00223 -0.00237 2.06660 A61 2.12482 0.00000 0.00000 0.01109 0.01116 2.13599 A62 2.08939 0.00000 0.00000 -0.00886 -0.00879 2.08060 A63 2.12869 0.00000 0.00000 0.01739 0.01724 2.14593 A64 2.07726 0.00000 0.00000 -0.00804 -0.00812 2.06913 A65 2.07723 0.00000 0.00000 -0.00929 -0.00938 2.06786 A66 2.07300 0.00000 0.00000 -0.01435 -0.01424 2.05876 A67 2.08890 0.00000 0.00000 -0.00790 -0.00796 2.08093 A68 2.12129 0.00000 0.00000 0.02225 0.02219 2.14348 A69 2.11048 0.00000 0.00000 -0.01187 -0.01170 2.09878 A70 2.09246 0.00000 0.00000 -0.01343 -0.01352 2.07895 A71 2.08018 0.00000 0.00000 0.02530 0.02522 2.10540 A72 2.19873 0.00001 0.00000 0.17266 0.17266 2.37139 A73 2.02511 0.00000 0.00000 -0.08215 -0.08216 1.94295 A74 2.05914 -0.00001 0.00000 -0.09073 -0.09074 1.96840 A75 2.16495 -0.00001 0.00000 -0.08218 -0.08218 2.08277 A76 2.10732 0.00001 0.00000 0.05215 0.05215 2.15947 A77 2.01090 0.00000 0.00000 0.03005 0.03005 2.04094 A78 1.93042 0.00000 0.00000 0.02734 0.02744 1.95786 A79 1.85220 0.00000 0.00000 0.01053 0.01085 1.86306 A80 1.89270 0.00000 0.00000 -0.01065 -0.01077 1.88193 A81 1.95285 0.00000 0.00000 -0.03748 -0.03754 1.91530 A82 1.91467 0.00000 0.00000 0.00307 0.00297 1.91764 A83 1.91934 0.00000 0.00000 0.00806 0.00794 1.92728 A84 2.02393 0.00000 0.00000 -0.01773 -0.01775 2.00618 A85 1.89410 0.00000 0.00000 -0.01679 -0.01674 1.87736 A86 1.90777 0.00000 0.00000 0.01707 0.01717 1.92493 A87 1.87087 0.00000 0.00000 0.01481 0.01457 1.88544 A88 1.89286 0.00000 0.00000 0.00670 0.00673 1.89959 A89 1.86819 0.00000 0.00000 -0.00346 -0.00345 1.86474 A90 1.96665 0.00000 0.00000 0.03549 0.03549 2.00215 A91 1.85972 0.00000 0.00000 0.00687 0.00725 1.86697 A92 1.90954 0.00000 0.00000 -0.02092 -0.02130 1.88823 A93 1.93262 0.00000 0.00000 -0.03822 -0.03822 1.89439 A94 1.88331 0.00000 0.00000 0.01632 0.01630 1.89960 A95 1.91176 0.00000 0.00000 -0.00066 -0.00062 1.91114 A96 1.95963 0.00000 0.00000 -0.02221 -0.02225 1.93738 A97 1.90125 0.00000 0.00000 -0.01564 -0.01563 1.88562 A98 1.96335 0.00000 0.00000 0.01640 0.01646 1.97981 A99 1.87493 0.00000 0.00000 0.01373 0.01345 1.88838 A100 1.89562 0.00000 0.00000 0.00179 0.00185 1.89747 A101 1.86463 0.00000 0.00000 0.00737 0.00738 1.87202 A102 1.96212 0.00000 0.00000 0.00435 0.00435 1.96647 A103 2.18952 0.00000 0.00000 -0.02326 -0.02326 2.16626 A104 2.13150 0.00001 0.00000 0.01896 0.01895 2.15045 A105 1.86044 0.00000 0.00000 -0.02428 -0.02428 1.83616 A106 1.84624 0.00000 0.00000 -0.03508 -0.03509 1.81115 A107 1.88981 0.00000 0.00000 -0.03139 -0.03139 1.85842 D1 3.10328 0.00000 0.00002 0.01149 0.01146 3.11474 D2 -1.08140 0.00000 0.00002 0.00448 0.00451 -1.07689 D3 1.01307 0.00000 0.00003 0.00945 0.00945 1.02252 D4 -1.03529 0.00000 0.00001 -0.03352 -0.03342 -1.06871 D5 1.06321 0.00000 0.00000 -0.04054 -0.04037 1.02285 D6 -3.12550 0.00000 0.00001 -0.03557 -0.03543 3.12225 D7 1.03241 0.00000 0.00002 0.00095 0.00083 1.03324 D8 3.13092 0.00000 0.00002 -0.00607 -0.00612 3.12480 D9 -1.05780 0.00000 0.00002 -0.00110 -0.00119 -1.05898 D10 -3.08824 0.00000 0.00004 0.00054 0.00067 -3.08757 D11 -0.99053 0.00000 0.00004 -0.00232 -0.00230 -0.99283 D12 1.10052 0.00000 0.00003 -0.00695 -0.00683 1.09369 D13 1.03908 0.00000 0.00005 -0.00873 -0.00869 1.03040 D14 3.13679 0.00000 0.00005 -0.01159 -0.01166 3.12514 D15 -1.05534 0.00000 0.00004 -0.01622 -0.01618 -1.07153 D16 -1.02423 0.00000 0.00004 -0.01300 -0.01294 -1.03717 D17 1.07348 0.00000 0.00004 -0.01586 -0.01591 1.05757 D18 -3.11865 0.00000 0.00003 -0.02049 -0.02044 -3.13909 D19 2.22365 0.00000 0.00005 0.00890 0.00940 2.23305 D20 -0.92270 0.00000 0.00003 0.00283 0.00331 -0.91939 D21 -1.90381 -0.00001 0.00004 0.00336 0.00330 -1.90050 D22 1.23303 0.00000 0.00001 -0.00270 -0.00279 1.23024 D23 0.16117 0.00000 0.00004 0.00299 0.00268 0.16385 D24 -2.98518 0.00000 0.00002 -0.00308 -0.00342 -2.98859 D25 -3.12836 0.00000 -0.00002 -0.00256 -0.00289 -3.13125 D26 -0.00779 0.00000 -0.00001 -0.00498 -0.00527 -0.01307 D27 0.01832 0.00000 0.00000 0.00425 0.00423 0.02255 D28 3.13889 0.00000 0.00001 0.00183 0.00184 3.14074 D29 3.10524 0.00000 0.00000 -0.00502 -0.00579 3.09946 D30 -0.04107 0.00000 -0.00002 -0.01049 -0.01048 -0.05155 D31 0.03662 0.00000 0.00001 0.00479 0.00481 0.04143 D32 -3.11075 0.00000 0.00001 -0.00209 -0.00208 -3.11283 D33 -3.08311 0.00000 0.00000 0.00615 0.00603 -3.07708 D34 0.05270 0.00000 -0.00001 -0.00073 -0.00086 0.05184 D35 -2.22516 0.00000 -0.00005 0.03657 0.03651 -2.18865 D36 0.89421 0.00000 -0.00003 0.02337 0.02330 0.91750 D37 0.89359 0.00000 -0.00004 0.03443 0.03443 0.92803 D38 -2.27022 0.00000 -0.00002 0.02123 0.02122 -2.24901 D39 -0.06492 0.00000 -0.00001 -0.00511 -0.00517 -0.07008 D40 3.08193 0.00000 -0.00001 0.00116 0.00114 3.08306 D41 -2.34677 0.00000 0.00001 -0.00747 -0.00753 -2.35430 D42 0.85213 0.00000 0.00003 -0.00831 -0.00834 0.84379 D43 0.78941 0.00000 0.00001 -0.01379 -0.01373 0.77567 D44 -2.29488 0.00000 0.00002 -0.01464 -0.01455 -2.30943 D45 0.04219 0.00000 0.00000 -0.00209 -0.00204 0.04015 D46 -3.12946 0.00000 -0.00001 0.04393 0.04367 -3.08578 D47 0.01089 0.00000 0.00002 0.00955 0.00955 0.02045 D48 -3.10073 0.00000 0.00002 -0.03582 -0.03630 -3.13703 D49 -3.03584 0.00000 0.00002 -0.02409 -0.02373 -3.05957 D50 0.61599 0.00000 0.00001 -0.03528 -0.03533 0.58066 D51 0.07851 0.00000 0.00001 0.01763 0.01770 0.09621 D52 -2.55285 0.00000 0.00001 0.00644 0.00610 -2.54674 D53 0.92833 0.00000 -0.00001 0.00851 0.00840 0.93673 D54 3.00993 0.00000 -0.00001 -0.00471 -0.00471 3.00522 D55 -1.15939 0.00000 -0.00001 0.01464 0.01492 -1.14447 D56 -2.71008 0.00000 -0.00001 -0.00198 -0.00222 -2.71230 D57 -0.62848 0.00000 0.00000 -0.01521 -0.01534 -0.64382 D58 1.48539 0.00000 -0.00001 0.00415 0.00430 1.48968 D59 -1.36112 0.00000 -0.00001 0.02586 0.02588 -1.33524 D60 0.67101 0.00000 0.00000 -0.02783 -0.02817 0.64284 D61 2.95254 0.00000 -0.00001 0.01967 0.01975 2.97229 D62 2.28104 0.00000 0.00000 0.03564 0.03582 2.31686 D63 -1.97001 0.00000 0.00000 -0.01805 -0.01824 -1.98825 D64 0.31152 0.00000 0.00000 0.02946 0.02969 0.34121 D65 -3.09935 0.00000 0.00000 -0.02437 -0.02422 -3.12357 D66 -1.02736 0.00000 0.00000 -0.01951 -0.01936 -1.04672 D67 1.09388 0.00000 0.00000 -0.02760 -0.02745 1.06642 D68 1.14179 0.00000 0.00000 -0.00424 -0.00416 1.13763 D69 -3.06940 0.00000 0.00000 0.00061 0.00069 -3.06871 D70 -0.94816 0.00000 0.00000 -0.00747 -0.00740 -0.95556 D71 -1.16991 0.00000 0.00000 0.02446 0.02423 -1.14568 D72 0.90209 0.00000 0.00000 0.02931 0.02908 0.93117 D73 3.02333 0.00000 0.00000 0.02122 0.02099 3.04432 D74 -3.10353 0.00000 0.00000 0.00824 0.00821 -3.09532 D75 0.04964 0.00000 0.00001 0.00029 0.00023 0.04987 D76 -0.01738 0.00000 -0.00001 0.00594 0.00596 -0.01143 D77 3.13579 0.00000 -0.00001 -0.00201 -0.00203 3.13376 D78 3.08763 0.00000 0.00000 -0.00254 -0.00258 3.08505 D79 -0.04219 0.00000 -0.00001 -0.00302 -0.00306 -0.04525 D80 0.00299 0.00000 0.00001 -0.00346 -0.00347 -0.00048 D81 -3.12683 0.00000 0.00000 -0.00394 -0.00395 -3.13078 D82 0.01741 0.00000 0.00000 -0.00232 -0.00231 0.01510 D83 -3.12628 0.00000 0.00000 0.00075 0.00078 -3.12550 D84 -3.13582 0.00000 0.00000 0.00580 0.00575 -3.13007 D85 0.00367 0.00000 0.00000 0.00886 0.00884 0.01252 D86 -0.00308 0.00000 0.00000 -0.00418 -0.00419 -0.00727 D87 3.13617 0.00000 0.00000 0.02327 0.02326 -3.12376 D88 3.14057 0.00000 0.00000 -0.00721 -0.00720 3.13336 D89 -0.00337 0.00000 0.00000 0.02024 0.02025 0.01688 D90 -0.01086 0.00000 0.00000 0.00650 0.00651 -0.00436 D91 3.13298 0.00000 0.00000 0.00932 0.00928 -3.14093 D92 3.13307 0.00000 0.00000 -0.02095 -0.02092 3.11215 D93 -0.00627 0.00000 0.00000 -0.01813 -0.01815 -0.02442 D94 0.01080 0.00000 -0.00001 -0.00252 -0.00254 0.00826 D95 3.14071 0.00000 0.00000 -0.00230 -0.00232 3.13839 D96 -3.13308 0.00000 -0.00001 -0.00544 -0.00547 -3.13855 D97 -0.00318 0.00000 0.00000 -0.00521 -0.00524 -0.00842 D98 3.12231 0.00000 0.00002 -0.00112 -0.00110 3.12121 D99 -0.02520 0.00000 0.00001 0.00119 0.00123 -0.02397 D100 0.00333 0.00000 0.00000 0.01213 0.01210 0.01543 D101 3.13901 0.00000 0.00000 0.01444 0.01443 -3.12975 D102 -2.05562 0.00000 0.00004 -0.02022 -0.02007 -2.07569 D103 2.10605 0.00000 0.00004 0.00307 0.00299 2.10904 D104 0.04463 0.00000 0.00004 -0.00658 -0.00655 0.03808 D105 1.09159 0.00000 0.00004 -0.02251 -0.02235 1.06925 D106 -1.02992 0.00000 0.00004 0.00077 0.00072 -1.02920 D107 -3.09134 0.00000 0.00004 -0.00887 -0.00883 -3.10016 D108 3.08921 0.00000 0.00000 0.01417 0.01423 3.10343 D109 -1.08813 0.00000 0.00000 0.00861 0.00886 -1.07928 D110 0.94366 0.00000 0.00000 0.00447 0.00461 0.94827 D111 -1.13298 0.00000 0.00000 0.02131 0.02106 -1.11192 D112 0.97287 0.00000 0.00000 0.01574 0.01569 0.98855 D113 3.00466 0.00000 0.00000 0.01161 0.01144 3.01610 D114 1.00214 0.00000 0.00000 0.00831 0.00821 1.01035 D115 3.10798 0.00000 -0.00001 0.00274 0.00284 3.11083 D116 -1.14341 0.00000 -0.00001 -0.00139 -0.00140 -1.14481 D117 3.02687 0.00000 -0.00001 0.01131 0.01125 3.03812 D118 0.91979 0.00000 -0.00002 -0.00726 -0.00724 0.91255 D119 -1.21266 0.00000 -0.00001 0.00871 0.00872 -1.20394 D120 -1.20535 0.00000 -0.00002 -0.02909 -0.02896 -1.23431 D121 2.95496 0.00000 -0.00002 -0.00778 -0.00791 2.94705 D122 0.88966 0.00000 -0.00002 0.00018 -0.00001 0.88965 D123 2.95954 0.00000 -0.00002 -0.00693 -0.00668 2.95286 D124 0.83666 0.00000 -0.00001 0.01437 0.01436 0.85103 D125 -1.22864 0.00000 -0.00001 0.02234 0.02227 -1.20637 D126 0.94800 0.00000 -0.00002 -0.01387 -0.01372 0.93428 D127 -1.17488 0.00000 -0.00002 0.00744 0.00732 -1.16756 D128 3.04301 0.00000 -0.00001 0.01540 0.01523 3.05824 D129 -3.13806 0.00000 -0.00001 0.00618 0.00637 -3.13169 D130 -1.06355 0.00000 -0.00001 -0.00072 -0.00031 -1.06385 D131 1.00043 0.00000 -0.00001 0.00825 0.00857 1.00900 D132 -1.05706 0.00000 -0.00002 0.01223 0.01199 -1.04507 D133 1.01745 0.00000 -0.00002 0.00533 0.00531 1.02276 D134 3.08143 0.00000 -0.00002 0.01430 0.01419 3.09562 D135 1.03506 0.00000 -0.00001 -0.00097 -0.00132 1.03374 D136 3.10957 0.00000 -0.00002 -0.00787 -0.00799 3.10158 D137 -1.10963 0.00000 -0.00002 0.00110 0.00088 -1.10875 D138 -3.12630 0.00000 0.00000 0.00352 0.00356 -3.12274 D139 1.01253 0.00000 0.00000 -0.02151 -0.02138 0.99115 D140 -1.06246 0.00000 0.00000 -0.01776 -0.01794 -1.08040 D141 -2.81338 0.00000 0.00002 -0.01576 -0.01584 -2.82922 D142 0.33896 0.00000 0.00002 -0.02145 -0.02149 0.31748 D143 1.37990 0.00000 0.00002 0.00782 0.00791 1.38780 D144 -1.75095 0.00000 0.00002 0.00213 0.00226 -1.74869 D145 -0.63097 0.00000 0.00002 -0.00885 -0.00886 -0.63983 D146 2.52137 0.00000 0.00002 -0.01454 -0.01451 2.50686 D147 -3.10779 0.00000 0.00001 -0.03046 -0.03051 -3.13829 D148 0.02347 0.00000 0.00001 -0.02528 -0.02521 -0.00175 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.903996 0.001800 NO RMS Displacement 0.250170 0.001200 NO Predicted change in Energy=-5.548067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.271537 -3.234020 -0.035982 2 6 0 -0.646013 -4.170539 1.117084 3 1 0 -0.362122 -3.719041 2.079021 4 1 0 -1.726978 -4.353851 1.122697 5 1 0 -0.124658 -5.127569 1.012044 6 6 0 -0.626305 -3.861089 -1.432303 7 1 0 -0.307030 -3.211494 -2.257179 8 1 0 -0.125538 -4.835206 -1.550950 9 1 0 -1.710347 -3.996258 -1.462912 10 6 0 -0.966252 -1.919864 0.028989 11 6 0 -0.491970 -0.595276 -0.018101 12 6 0 -1.501349 0.418988 0.090895 13 7 0 -2.784476 0.141358 0.272205 14 6 0 -3.110532 -1.187903 0.265427 15 7 0 -2.281518 -2.192391 0.141289 16 7 0 -4.440454 -1.477478 0.383907 17 6 0 -4.806865 -2.909980 0.486924 18 1 0 -4.218729 -3.313054 1.307025 19 1 0 -5.861958 -2.978420 0.712542 20 1 0 -4.587181 -3.490386 -0.415799 21 16 0 -5.558121 -0.374883 -0.319871 22 6 0 -5.577502 0.996155 0.843482 23 1 0 -6.294284 1.720421 0.444802 24 1 0 -5.905802 0.617392 1.811053 25 1 0 -4.568951 1.413245 0.895891 26 8 0 -5.018787 0.151341 -1.570700 27 8 0 -6.932285 -1.026449 -0.272184 28 6 0 -1.205411 1.892012 0.026695 29 6 0 -1.768503 2.771349 0.922329 30 6 0 -1.517816 4.154576 0.804591 31 6 0 -0.721616 4.588875 -0.226878 32 6 0 -0.141403 3.718864 -1.160907 33 6 0 -0.384725 2.366079 -1.024123 34 1 0 0.039372 1.655703 -1.723015 35 1 0 0.477592 4.127139 -1.950876 36 9 0 -0.461448 5.916155 -0.330556 37 1 0 -1.929480 4.880585 1.497330 38 1 0 -2.404567 2.404811 1.724403 39 6 0 0.898706 -0.266635 -0.136024 40 6 0 1.771371 0.484415 0.550293 41 6 0 3.219748 0.551228 0.090788 42 6 0 4.198239 0.021061 1.165190 43 6 0 5.681998 0.010521 0.745114 44 6 0 6.043834 -1.047061 -0.318713 45 6 0 7.503776 -0.993564 -0.654706 46 8 0 7.790956 -1.605632 -1.817905 47 1 0 8.750609 -1.509910 -1.925723 48 8 0 8.351641 -0.458377 0.049090 49 1 0 5.823656 -2.041078 0.100112 50 1 0 5.471061 -0.950017 -1.236702 51 8 0 6.430779 -0.244395 1.898133 52 1 0 7.354720 -0.223249 1.584526 53 1 0 5.936449 1.010681 0.354262 54 1 0 4.100232 0.662849 2.046884 55 1 0 3.910716 -0.991055 1.475284 56 8 0 3.500169 1.916875 -0.181428 57 1 0 4.451682 1.968769 -0.382520 58 1 0 3.310571 -0.052321 -0.830715 59 1 0 1.506609 1.064828 1.431735 60 1 0 1.368256 -0.793335 -1.000652 61 1 0 0.795172 -3.083941 0.028134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1678736 0.0549893 0.0439138 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3625.3967974750 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002973 -0.000561 0.000955 Ang= 0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002974 -0.000561 0.000957 Ang= 0.36 deg. 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(RB3LYP) = -1968.72798750 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0079 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028458902 -0.001550563 -0.001658635 2 6 0.005356382 0.000863103 0.000738185 3 1 -0.001014708 0.000666761 0.002855720 4 1 -0.001510229 -0.003008949 -0.000863173 5 1 -0.000347791 -0.000567271 -0.000593597 6 6 0.001818106 -0.014501032 -0.002177043 7 1 0.001812372 0.000205781 0.001352419 8 1 0.002925961 0.002074919 -0.001424811 9 1 -0.003754104 0.002069572 0.000655482 10 6 0.019969681 0.007763055 0.009007977 11 6 0.027965341 0.008569616 0.010121083 12 6 0.004399450 -0.003707343 -0.007774851 13 7 -0.007784493 -0.008343044 0.020801376 14 6 -0.000300284 0.006585609 -0.036984547 15 7 0.003842149 0.002996033 -0.006253091 16 7 0.010921824 0.006860606 0.027250552 17 6 0.003303946 0.001747200 -0.004336099 18 1 0.000431169 -0.002312619 0.002891092 19 1 0.004808331 0.003113069 0.001926847 20 1 0.000075181 0.001569595 -0.004134248 21 16 0.034084102 0.029328594 0.027883732 22 6 0.003466743 -0.002401926 0.000050514 23 1 -0.000412893 -0.000832694 0.001214845 24 1 0.002066700 -0.000044207 0.000040551 25 1 0.001072674 0.002785646 0.003475258 26 8 -0.005841424 0.004233755 0.005669938 27 8 -0.028664140 -0.025571461 -0.038457735 28 6 -0.029238555 -0.002234073 0.013556216 29 6 0.016514825 0.003247512 -0.015370940 30 6 0.005563473 -0.004755543 0.012993519 31 6 -0.010518406 0.002465061 -0.011035711 32 6 0.007342946 0.001165967 -0.005443531 33 6 0.006861909 -0.001009939 0.003237728 34 1 -0.000580228 0.001011526 -0.001525378 35 1 -0.001099235 0.000164964 0.000221917 36 9 -0.001536181 0.000060821 0.004688960 37 1 0.000621012 -0.000546575 0.001224403 38 1 -0.001321198 -0.000000475 -0.000720625 39 6 -0.047888086 -0.011431748 -0.004135758 40 6 -0.005187303 -0.000144536 0.002663412 41 6 0.007231139 -0.005527410 0.003999938 42 6 -0.003558986 0.003585393 0.004363144 43 6 0.006402436 0.006199962 0.005121829 44 6 0.008816505 0.001290855 0.003387580 45 6 0.003083490 -0.004784852 -0.003772602 46 8 0.004302867 -0.001492094 -0.002643990 47 1 -0.007385343 -0.002288017 -0.002012050 48 8 -0.010701547 0.006043349 0.004710777 49 1 -0.000947847 0.000923233 -0.001110224 50 1 -0.000980321 0.006039741 0.001706471 51 8 0.004779718 -0.009688670 -0.002066375 52 1 0.002248353 -0.004986807 -0.001669159 53 1 -0.002832273 0.001150765 -0.001885407 54 1 -0.001169190 -0.001904120 -0.001543940 55 1 -0.000726295 0.000363096 0.000612669 56 8 -0.004298965 0.002750472 -0.006980496 57 1 0.004138367 0.003645685 -0.001074366 58 1 0.001204418 -0.000756900 -0.000603813 59 1 0.000282490 0.000813191 -0.000088337 60 1 0.010740422 -0.002943371 -0.001977703 61 1 -0.010395552 -0.005018267 -0.008105900 ------------------------------------------------------------------- Cartesian Forces: Max 0.047888086 RMS 0.009815570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.053697494 RMS 0.007624702 Search for a local minimum. Step number 49 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 49 46 ITU= 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99972. Iteration 1 RMS(Cart)= 0.22799354 RMS(Int)= 0.00765801 Iteration 2 RMS(Cart)= 0.03437195 RMS(Int)= 0.00008721 Iteration 3 RMS(Cart)= 0.00037398 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89496 0.00377 0.01324 0.00000 0.01324 2.90820 R2 2.96921 -0.00907 -0.05588 0.00000 -0.05588 2.91333 R3 2.81173 0.02638 0.06500 0.00000 0.06500 2.87673 R4 2.03924 0.01346 0.02909 0.00000 0.02909 2.06834 R5 2.07850 -0.00241 -0.00760 0.00000 -0.00760 2.07090 R6 2.07192 -0.00301 -0.00511 0.00000 -0.00511 2.06681 R7 2.06901 0.00020 0.00192 0.00000 0.00192 2.07093 R8 2.07382 -0.00167 -0.00225 0.00000 -0.00225 2.07157 R9 2.08192 -0.00377 -0.01085 0.00000 -0.01085 2.07106 R10 2.06522 -0.00059 0.00361 0.00000 0.00361 2.06883 R11 2.66022 -0.00937 0.00859 0.00000 0.00859 2.66881 R12 2.54714 0.01422 -0.01516 0.00000 -0.01516 2.53199 R13 2.71191 -0.00236 -0.03222 0.00000 -0.03222 2.67969 R14 2.70956 0.02865 0.09189 0.00000 0.09189 2.80145 R15 2.50442 0.00834 0.02850 0.00000 0.02850 2.53292 R16 2.84182 -0.00322 -0.02343 0.00000 -0.02343 2.81839 R17 2.58644 -0.01512 -0.06137 0.00000 -0.06137 2.52507 R18 2.47234 0.01966 0.04781 0.00000 0.04781 2.52015 R19 2.58180 0.03907 0.06778 0.00000 0.06778 2.64958 R20 2.80096 -0.00556 -0.01939 0.00000 -0.01939 2.78157 R21 3.25132 0.00885 0.03455 0.00000 0.03455 3.28587 R22 2.05358 0.00251 0.00823 0.00000 0.00823 2.06181 R23 2.04301 0.00588 0.01322 0.00000 0.01322 2.05623 R24 2.07013 -0.00111 -0.00129 0.00000 -0.00129 2.06883 R25 3.39810 0.00134 0.00090 0.00000 0.00090 3.39900 R26 2.75950 0.00349 0.00275 0.00000 0.00275 2.76224 R27 2.87533 -0.05370 -0.10655 0.00000 -0.10655 2.76878 R28 2.06775 -0.00122 -0.00261 0.00000 -0.00261 2.06513 R29 2.05923 0.00144 0.00254 0.00000 0.00254 2.06177 R30 2.06481 -0.00445 -0.00786 0.00000 -0.00786 2.05695 R31 2.59964 0.01671 0.05214 0.00000 0.05214 2.65178 R32 2.67414 -0.00292 -0.02326 0.00000 -0.02326 2.65087 R33 2.66580 -0.00836 -0.03328 0.00000 -0.03328 2.63252 R34 2.05472 -0.00142 -0.00359 0.00000 -0.00359 2.05113 R35 2.59552 0.00934 0.03107 0.00000 0.03107 2.62660 R36 2.04967 0.00008 0.00066 0.00000 0.00066 2.05034 R37 2.64965 -0.00509 -0.02254 0.00000 -0.02254 2.62710 R38 2.56343 -0.00470 -0.01533 0.00000 -0.01533 2.54809 R39 2.61025 0.00552 0.02057 0.00000 0.02057 2.63082 R40 2.04745 0.00073 0.00220 0.00000 0.00220 2.04965 R41 2.04662 -0.00004 0.00256 0.00000 0.00256 2.04918 R42 2.53297 -0.00102 -0.00533 0.00000 -0.00533 2.52764 R43 2.10895 -0.01125 -0.04740 0.00000 -0.04740 2.06155 R44 2.87425 -0.00718 -0.03173 0.00000 -0.03173 2.84252 R45 2.05617 0.00006 0.00142 0.00000 0.00142 2.05759 R46 2.92319 -0.00053 -0.01107 0.00000 -0.01107 2.91212 R47 2.68430 0.00970 0.02146 0.00000 0.02146 2.70576 R48 2.08871 -0.00153 -0.00335 0.00000 -0.00335 2.08536 R49 2.91417 -0.00477 -0.01754 0.00000 -0.01754 2.89663 R50 2.06913 0.00044 0.00222 0.00000 0.00222 2.07135 R51 2.07285 0.00042 0.00098 0.00000 0.00098 2.07384 R52 2.91602 0.00421 -0.00448 0.00000 -0.00448 2.91154 R53 2.64231 0.01587 0.03393 0.00000 0.03393 2.67624 R54 2.08541 0.00240 0.00511 0.00000 0.00511 2.09052 R55 2.83282 0.01108 0.02489 0.00000 0.02489 2.85770 R56 2.08038 -0.00147 -0.00401 0.00000 -0.00401 2.07638 R57 2.05293 0.00632 0.01712 0.00000 0.01712 2.07005 R58 2.54246 -0.00001 0.00525 0.00000 0.00525 2.54771 R59 2.31492 -0.00860 -0.01339 0.00000 -0.01339 2.30153 R60 1.83383 0.00722 0.01205 0.00000 0.01205 1.84589 R61 1.84426 0.00056 -0.00138 0.00000 -0.00138 1.84288 R62 1.84043 -0.00407 -0.00760 0.00000 -0.00760 1.83283 A1 1.94950 -0.00316 -0.00998 0.00000 -0.00998 1.93953 A2 1.97462 -0.00221 -0.03485 0.00000 -0.03485 1.93977 A3 1.85660 0.00292 0.02427 0.00000 0.02427 1.88087 A4 1.86071 0.00750 0.05941 0.00000 0.05941 1.92012 A5 1.90869 -0.00329 -0.01642 0.00000 -0.01642 1.89226 A6 1.91358 -0.00208 -0.02401 0.00000 -0.02401 1.88956 A7 1.92222 0.00254 0.02086 0.00000 0.02086 1.94308 A8 1.92523 0.00234 0.00580 0.00000 0.00580 1.93103 A9 1.92383 -0.00147 -0.00266 0.00000 -0.00266 1.92117 A10 1.89508 -0.00181 -0.00832 0.00000 -0.00832 1.88676 A11 1.89633 -0.00112 -0.01095 0.00000 -0.01095 1.88538 A12 1.90056 -0.00057 -0.00556 0.00000 -0.00556 1.89499 A13 1.94556 -0.00063 0.00300 0.00000 0.00300 1.94856 A14 1.92405 -0.00041 0.00159 0.00000 0.00159 1.92564 A15 1.87362 0.00604 0.05179 0.00000 0.05179 1.92541 A16 1.88619 0.00037 -0.00005 0.00000 -0.00005 1.88614 A17 1.91850 -0.00299 -0.03484 0.00000 -0.03484 1.88366 A18 1.91611 -0.00249 -0.02330 0.00000 -0.02330 1.89281 A19 2.30810 -0.04375 -0.16331 0.00000 -0.16331 2.14479 A20 1.85529 0.04856 0.15200 0.00000 0.15200 2.00729 A21 2.11975 -0.00482 0.01134 0.00000 0.01134 2.13109 A22 2.01032 0.00457 0.00863 0.00000 0.00863 2.01895 A23 2.14741 -0.01690 -0.04646 0.00000 -0.04646 2.10095 A24 2.12520 0.01232 0.03788 0.00000 0.03788 2.16308 A25 2.14518 -0.00149 -0.02580 0.00000 -0.02580 2.11939 A26 2.15392 -0.00049 0.01297 0.00000 0.01297 2.16689 A27 1.98402 0.00198 0.01287 0.00000 0.01287 1.99689 A28 2.01909 0.00821 0.03238 0.00000 0.03238 2.05146 A29 2.20828 -0.01042 -0.00904 0.00000 -0.00904 2.19925 A30 2.02340 0.01013 0.02121 0.00000 0.02121 2.04461 A31 2.05140 0.00032 -0.01244 0.00000 -0.01244 2.03896 A32 2.06121 0.00395 -0.01698 0.00000 -0.01698 2.04423 A33 2.03925 0.00281 0.02457 0.00000 0.02457 2.06382 A34 2.04997 0.01778 0.02650 0.00000 0.02650 2.07647 A35 2.07968 -0.02093 -0.04967 0.00000 -0.04967 2.03001 A36 1.85161 0.00569 0.03506 0.00000 0.03506 1.88666 A37 1.89330 -0.00159 -0.00339 0.00000 -0.00339 1.88991 A38 1.98801 -0.00698 -0.03374 0.00000 -0.03374 1.95427 A39 1.92539 -0.00065 -0.00366 0.00000 -0.00366 1.92173 A40 1.89318 0.00100 0.00272 0.00000 0.00272 1.89591 A41 1.91149 0.00264 0.00374 0.00000 0.00374 1.91523 A42 1.80388 0.00991 0.00019 0.00000 0.00019 1.80407 A43 1.91920 -0.00203 -0.00001 0.00000 -0.00001 1.91919 A44 1.87490 -0.01174 -0.04706 0.00000 -0.04706 1.82783 A45 1.85812 0.00749 0.04701 0.00000 0.04701 1.90513 A46 1.87181 0.00006 0.01056 0.00000 0.01056 1.88237 A47 2.11148 -0.00118 -0.00982 0.00000 -0.00982 2.10166 A48 1.85044 -0.00127 -0.00050 0.00000 -0.00050 1.84994 A49 1.88881 0.00206 0.00187 0.00000 0.00187 1.89068 A50 1.88823 -0.00119 -0.00206 0.00000 -0.00206 1.88617 A51 1.93503 -0.00070 -0.00473 0.00000 -0.00473 1.93030 A52 1.94923 0.00068 -0.00161 0.00000 -0.00161 1.94761 A53 1.94785 0.00037 0.00681 0.00000 0.00681 1.95466 A54 2.11504 -0.00562 -0.03240 0.00000 -0.03240 2.08264 A55 2.06460 0.01197 0.06317 0.00000 0.06317 2.12776 A56 2.10216 -0.00638 -0.03076 0.00000 -0.03076 2.07140 A57 2.09404 0.00338 0.01961 0.00000 0.01961 2.11365 A58 2.09928 -0.00198 -0.01916 0.00000 -0.01916 2.08012 A59 2.08986 -0.00140 -0.00051 0.00000 -0.00051 2.08935 A60 2.06660 0.00026 0.00237 0.00000 0.00237 2.06897 A61 2.13599 -0.00164 -0.01116 0.00000 -0.01116 2.12483 A62 2.08060 0.00138 0.00879 0.00000 0.00879 2.08939 A63 2.14593 -0.00198 -0.01723 0.00000 -0.01723 2.12870 A64 2.06913 0.00224 0.00812 0.00000 0.00812 2.07726 A65 2.06786 -0.00024 0.00937 0.00000 0.00937 2.07723 A66 2.05876 0.00264 0.01424 0.00000 0.01424 2.07300 A67 2.08093 -0.00043 0.00796 0.00000 0.00796 2.08889 A68 2.14348 -0.00221 -0.02219 0.00000 -0.02219 2.12130 A69 2.09878 0.00207 0.01170 0.00000 0.01170 2.11048 A70 2.07895 0.00088 0.01351 0.00000 0.01351 2.09246 A71 2.10540 -0.00296 -0.02521 0.00000 -0.02521 2.08019 A72 2.37139 -0.02310 -0.17261 0.00000 -0.17261 2.19878 A73 1.94295 0.01183 0.08214 0.00000 0.08214 2.02509 A74 1.96840 0.01125 0.09071 0.00000 0.09071 2.05911 A75 2.08277 0.01439 0.08216 0.00000 0.08216 2.16493 A76 2.15947 -0.00769 -0.05213 0.00000 -0.05213 2.10734 A77 2.04094 -0.00670 -0.03004 0.00000 -0.03004 2.01090 A78 1.95786 -0.00542 -0.02743 0.00000 -0.02743 1.93043 A79 1.86306 -0.00187 -0.01085 0.00000 -0.01085 1.85221 A80 1.88193 0.00208 0.01077 0.00000 0.01077 1.89269 A81 1.91530 0.00736 0.03753 0.00000 0.03753 1.95283 A82 1.91764 -0.00051 -0.00297 0.00000 -0.00297 1.91467 A83 1.92728 -0.00181 -0.00794 0.00000 -0.00794 1.91935 A84 2.00618 0.00424 0.01774 0.00000 0.01774 2.02393 A85 1.87736 0.00083 0.01673 0.00000 0.01673 1.89409 A86 1.92493 -0.00203 -0.01716 0.00000 -0.01716 1.90777 A87 1.88544 -0.00289 -0.01457 0.00000 -0.01457 1.87087 A88 1.89959 -0.00137 -0.00673 0.00000 -0.00673 1.89286 A89 1.86474 0.00105 0.00345 0.00000 0.00345 1.86819 A90 2.00215 -0.01010 -0.03548 0.00000 -0.03548 1.96666 A91 1.86697 -0.00354 -0.00726 0.00000 -0.00726 1.85972 A92 1.88823 0.00488 0.02130 0.00000 0.02130 1.90953 A93 1.89439 0.01161 0.03821 0.00000 0.03821 1.93261 A94 1.89960 -0.00095 -0.01629 0.00000 -0.01629 1.88331 A95 1.91114 -0.00183 0.00062 0.00000 0.00062 1.91176 A96 1.93738 0.01413 0.02225 0.00000 0.02225 1.95963 A97 1.88562 -0.00267 0.01562 0.00000 0.01562 1.90125 A98 1.97981 -0.00430 -0.01645 0.00000 -0.01645 1.96336 A99 1.88838 -0.00361 -0.01345 0.00000 -0.01345 1.87494 A100 1.89747 -0.00550 -0.00186 0.00000 -0.00186 1.89561 A101 1.87202 0.00151 -0.00738 0.00000 -0.00738 1.86464 A102 1.96647 -0.00035 -0.00435 0.00000 -0.00435 1.96212 A103 2.16626 0.01169 0.02325 0.00000 0.02325 2.18951 A104 2.15045 -0.01134 -0.01895 0.00000 -0.01895 2.13150 A105 1.83616 0.00613 0.02427 0.00000 0.02427 1.86043 A106 1.81115 0.01002 0.03507 0.00000 0.03507 1.84622 A107 1.85842 0.00712 0.03138 0.00000 0.03138 1.88980 D1 3.11474 -0.00360 -0.01143 0.00000 -0.01143 3.10331 D2 -1.07689 -0.00274 -0.00449 0.00000 -0.00449 -1.08137 D3 1.02252 -0.00289 -0.00942 0.00000 -0.00942 1.01310 D4 -1.06871 0.00227 0.03342 0.00000 0.03342 -1.03529 D5 1.02285 0.00313 0.04036 0.00000 0.04036 1.06321 D6 3.12225 0.00298 0.03543 0.00000 0.03543 -3.12550 D7 1.03324 0.00035 -0.00080 0.00000 -0.00080 1.03244 D8 3.12480 0.00120 0.00614 0.00000 0.00614 3.13094 D9 -1.05898 0.00106 0.00121 0.00000 0.00121 -1.05777 D10 -3.08757 0.00019 -0.00063 0.00000 -0.00063 -3.08820 D11 -0.99283 -0.00002 0.00234 0.00000 0.00234 -0.99049 D12 1.09369 0.00037 0.00686 0.00000 0.00686 1.10055 D13 1.03040 -0.00018 0.00873 0.00000 0.00873 1.03913 D14 3.12514 -0.00040 0.01170 0.00000 0.01170 3.13684 D15 -1.07153 -0.00001 0.01622 0.00000 0.01622 -1.05530 D16 -1.03717 -0.00019 0.01297 0.00000 0.01297 -1.02419 D17 1.05757 -0.00040 0.01594 0.00000 0.01594 1.07352 D18 -3.13909 -0.00001 0.02046 0.00000 0.02046 -3.11863 D19 2.23305 0.00014 -0.00935 0.00000 -0.00935 2.22370 D20 -0.91939 -0.00027 -0.00328 0.00000 -0.00328 -0.92267 D21 -1.90050 0.00004 -0.00326 0.00000 -0.00326 -1.90377 D22 1.23024 -0.00036 0.00280 0.00000 0.00280 1.23304 D23 0.16385 -0.00072 -0.00263 0.00000 -0.00263 0.16122 D24 -2.98859 -0.00113 0.00343 0.00000 0.00343 -2.98516 D25 -3.13125 -0.00020 0.00287 0.00000 0.00287 -3.12838 D26 -0.01307 -0.00049 0.00526 0.00000 0.00526 -0.00780 D27 0.02255 0.00005 -0.00423 0.00000 -0.00423 0.01833 D28 3.14074 -0.00024 -0.00183 0.00000 -0.00183 3.13891 D29 3.09946 0.00106 0.00579 0.00000 0.00579 3.10525 D30 -0.05155 0.00036 0.01046 0.00000 0.01046 -0.04109 D31 0.04143 -0.00047 -0.00480 0.00000 -0.00480 0.03664 D32 -3.11283 -0.00033 0.00209 0.00000 0.00209 -3.11074 D33 -3.07708 0.00024 -0.00603 0.00000 -0.00603 -3.08311 D34 0.05184 0.00038 0.00086 0.00000 0.00086 0.05270 D35 -2.18865 -0.00092 -0.03656 0.00000 -0.03656 -2.22520 D36 0.91750 -0.00132 -0.02332 0.00000 -0.02332 0.89418 D37 0.92803 -0.00136 -0.03446 0.00000 -0.03446 0.89356 D38 -2.24901 -0.00176 -0.02123 0.00000 -0.02123 -2.27024 D39 -0.07008 -0.00039 0.00515 0.00000 0.00515 -0.06493 D40 3.08306 -0.00050 -0.00114 0.00000 -0.00114 3.08192 D41 -2.35430 0.00102 0.00754 0.00000 0.00754 -2.34676 D42 0.84379 0.00176 0.00837 0.00000 0.00837 0.85215 D43 0.77567 0.00112 0.01374 0.00000 0.01374 0.78941 D44 -2.30943 0.00187 0.01456 0.00000 0.01456 -2.29486 D45 0.04015 0.00084 0.00204 0.00000 0.00204 0.04219 D46 -3.08578 -0.00206 -0.04367 0.00000 -0.04367 -3.12945 D47 0.02045 -0.00089 -0.00953 0.00000 -0.00953 0.01092 D48 -3.13703 0.00213 0.03631 0.00000 0.03631 -3.10072 D49 -3.05957 -0.00129 0.02374 0.00000 0.02374 -3.03583 D50 0.58066 0.00556 0.03533 0.00000 0.03533 0.61599 D51 0.09621 -0.00381 -0.01768 0.00000 -0.01768 0.07853 D52 -2.54674 0.00305 -0.00609 0.00000 -0.00609 -2.55284 D53 0.93673 -0.00227 -0.00841 0.00000 -0.00841 0.92832 D54 3.00522 -0.00079 0.00470 0.00000 0.00470 3.00992 D55 -1.14447 -0.00327 -0.01493 0.00000 -0.01493 -1.15939 D56 -2.71230 0.00236 0.00221 0.00000 0.00221 -2.71009 D57 -0.64382 0.00384 0.01533 0.00000 0.01533 -0.62849 D58 1.48968 0.00136 -0.00430 0.00000 -0.00430 1.48538 D59 -1.33524 -0.00554 -0.02588 0.00000 -0.02588 -1.36112 D60 0.64284 0.00711 0.02816 0.00000 0.02816 0.67100 D61 2.97229 -0.00539 -0.01975 0.00000 -0.01975 2.95254 D62 2.31686 -0.00583 -0.03581 0.00000 -0.03581 2.28105 D63 -1.98825 0.00682 0.01823 0.00000 0.01823 -1.97002 D64 0.34121 -0.00567 -0.02968 0.00000 -0.02968 0.31152 D65 -3.12357 0.00470 0.02421 0.00000 0.02421 -3.09936 D66 -1.04672 0.00426 0.01936 0.00000 0.01936 -1.02736 D67 1.06642 0.00522 0.02744 0.00000 0.02744 1.09387 D68 1.13763 -0.00047 0.00416 0.00000 0.00416 1.14179 D69 -3.06871 -0.00091 -0.00070 0.00000 -0.00070 -3.06940 D70 -0.95556 0.00005 0.00739 0.00000 0.00739 -0.94817 D71 -1.14568 -0.00403 -0.02422 0.00000 -0.02422 -1.16990 D72 0.93117 -0.00447 -0.02907 0.00000 -0.02907 0.90210 D73 3.04432 -0.00352 -0.02098 0.00000 -0.02098 3.02334 D74 -3.09532 -0.00015 -0.00821 0.00000 -0.00821 -3.10352 D75 0.04987 0.00018 -0.00022 0.00000 -0.00022 0.04965 D76 -0.01143 -0.00033 -0.00596 0.00000 -0.00596 -0.01739 D77 3.13376 0.00001 0.00202 0.00000 0.00202 3.13578 D78 3.08505 -0.00049 0.00258 0.00000 0.00258 3.08763 D79 -0.04525 -0.00017 0.00305 0.00000 0.00305 -0.04220 D80 -0.00048 0.00023 0.00348 0.00000 0.00348 0.00300 D81 -3.13078 0.00055 0.00395 0.00000 0.00395 -3.12683 D82 0.01510 0.00010 0.00231 0.00000 0.00231 0.01742 D83 -3.12550 0.00003 -0.00078 0.00000 -0.00078 -3.12628 D84 -3.13007 -0.00023 -0.00575 0.00000 -0.00575 -3.13582 D85 0.01252 -0.00030 -0.00884 0.00000 -0.00884 0.00368 D86 -0.00727 0.00024 0.00419 0.00000 0.00419 -0.00308 D87 -3.12376 -0.00073 -0.02326 0.00000 -0.02326 3.13617 D88 3.13336 0.00031 0.00720 0.00000 0.00720 3.14057 D89 0.01688 -0.00066 -0.02024 0.00000 -0.02024 -0.00336 D90 -0.00436 -0.00033 -0.00651 0.00000 -0.00651 -0.01086 D91 -3.14093 -0.00048 -0.00928 0.00000 -0.00928 3.13298 D92 3.11215 0.00068 0.02092 0.00000 0.02092 3.13307 D93 -0.02442 0.00053 0.01815 0.00000 0.01815 -0.00628 D94 0.00826 0.00007 0.00254 0.00000 0.00254 0.01080 D95 3.13839 -0.00023 0.00232 0.00000 0.00232 3.14070 D96 -3.13855 0.00023 0.00546 0.00000 0.00546 -3.13309 D97 -0.00842 -0.00007 0.00524 0.00000 0.00524 -0.00318 D98 3.12121 -0.00056 0.00112 0.00000 0.00112 3.12233 D99 -0.02397 -0.00072 -0.00122 0.00000 -0.00122 -0.02519 D100 0.01543 -0.00015 -0.01210 0.00000 -0.01210 0.00333 D101 -3.12975 -0.00032 -0.01443 0.00000 -0.01443 3.13901 D102 -2.07569 0.00232 0.02010 0.00000 0.02010 -2.05559 D103 2.10904 -0.00234 -0.00295 0.00000 -0.00295 2.10609 D104 0.03808 -0.00030 0.00659 0.00000 0.00659 0.04467 D105 1.06925 0.00248 0.02238 0.00000 0.02238 1.09163 D106 -1.02920 -0.00217 -0.00067 0.00000 -0.00067 -1.02988 D107 -3.10016 -0.00013 0.00887 0.00000 0.00887 -3.09130 D108 3.10343 -0.00037 -0.01422 0.00000 -0.01422 3.08921 D109 -1.07928 -0.00074 -0.00886 0.00000 -0.00886 -1.08813 D110 0.94827 -0.00010 -0.00461 0.00000 -0.00461 0.94366 D111 -1.11192 -0.00127 -0.02105 0.00000 -0.02105 -1.13298 D112 0.98855 -0.00164 -0.01569 0.00000 -0.01569 0.97287 D113 3.01610 -0.00100 -0.01144 0.00000 -0.01144 3.00466 D114 1.01035 0.00089 -0.00822 0.00000 -0.00822 1.00214 D115 3.11083 0.00052 -0.00285 0.00000 -0.00285 3.10798 D116 -1.14481 0.00116 0.00140 0.00000 0.00140 -1.14341 D117 3.03812 -0.00121 -0.01126 0.00000 -0.01126 3.02686 D118 0.91255 0.00224 0.00723 0.00000 0.00723 0.91977 D119 -1.20394 -0.00076 -0.00873 0.00000 -0.00873 -1.21267 D120 -1.23431 0.00434 0.02893 0.00000 0.02893 -1.20538 D121 2.94705 -0.00153 0.00789 0.00000 0.00789 2.95494 D122 0.88965 -0.00002 -0.00001 0.00000 -0.00001 0.88964 D123 2.95286 0.00264 0.00666 0.00000 0.00666 2.95952 D124 0.85103 -0.00323 -0.01437 0.00000 -0.01437 0.83665 D125 -1.20637 -0.00173 -0.02228 0.00000 -0.02228 -1.22864 D126 0.93428 0.00366 0.01370 0.00000 0.01370 0.94797 D127 -1.16756 -0.00220 -0.00734 0.00000 -0.00734 -1.17489 D128 3.05824 -0.00070 -0.01524 0.00000 -0.01524 3.04300 D129 -3.13169 -0.00094 -0.00638 0.00000 -0.00638 -3.13807 D130 -1.06385 0.00120 0.00029 0.00000 0.00029 -1.06356 D131 1.00900 -0.00133 -0.00858 0.00000 -0.00858 1.00042 D132 -1.04507 -0.00364 -0.01200 0.00000 -0.01200 -1.05707 D133 1.02276 -0.00149 -0.00533 0.00000 -0.00533 1.01743 D134 3.09562 -0.00403 -0.01420 0.00000 -0.01420 3.08142 D135 1.03374 0.00032 0.00130 0.00000 0.00130 1.03505 D136 3.10158 0.00247 0.00797 0.00000 0.00797 3.10955 D137 -1.10875 -0.00007 -0.00090 0.00000 -0.00090 -1.10965 D138 -3.12274 -0.00243 -0.00356 0.00000 -0.00356 -3.12630 D139 0.99115 0.00504 0.02138 0.00000 0.02138 1.01253 D140 -1.08040 0.00042 0.01793 0.00000 0.01793 -1.06247 D141 -2.82922 0.00085 0.01585 0.00000 0.01585 -2.81336 D142 0.31748 0.00073 0.02150 0.00000 0.02150 0.33898 D143 1.38780 -0.00189 -0.00788 0.00000 -0.00788 1.37992 D144 -1.74869 -0.00201 -0.00223 0.00000 -0.00223 -1.75092 D145 -0.63983 0.00120 0.00888 0.00000 0.00888 -0.63095 D146 2.50686 0.00108 0.01453 0.00000 0.01453 2.52139 D147 -3.13829 0.00052 0.03051 0.00000 0.03051 -3.10778 D148 -0.00175 0.00072 0.02522 0.00000 0.02522 0.02347 Item Value Threshold Converged? Maximum Force 0.053697 0.000450 NO RMS Force 0.007625 0.000300 NO Maximum Displacement 0.903787 0.001800 NO RMS Displacement 0.250085 0.001200 NO Predicted change in Energy=-1.714066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166875 -3.210948 -0.392974 2 6 0 -0.343814 -4.187521 0.783193 3 1 0 -0.073769 -3.717534 1.735623 4 1 0 -1.382328 -4.523525 0.852415 5 1 0 0.298304 -5.064573 0.643763 6 6 0 -0.495695 -3.893060 -1.735857 7 1 0 -0.320729 -3.221153 -2.584177 8 1 0 0.128051 -4.783654 -1.873364 9 1 0 -1.546576 -4.199044 -1.759527 10 6 0 -1.032197 -1.971576 -0.212474 11 6 0 -0.516502 -0.658885 -0.286078 12 6 0 -1.455818 0.382845 -0.078001 13 7 0 -2.737763 0.120402 0.212374 14 6 0 -3.118829 -1.160261 0.224446 15 7 0 -2.329538 -2.215092 0.017433 16 7 0 -4.464918 -1.424502 0.514448 17 6 0 -4.882000 -2.827725 0.668159 18 1 0 -4.228106 -3.296912 1.404843 19 1 0 -5.911722 -2.841256 1.019539 20 1 0 -4.804893 -3.383296 -0.272021 21 16 0 -5.680970 -0.316211 -0.048012 22 6 0 -5.574426 1.046419 1.121225 23 1 0 -6.355894 1.753367 0.831753 24 1 0 -5.762429 0.655098 2.122171 25 1 0 -4.583200 1.487969 1.035691 26 8 0 -5.334990 0.168916 -1.382764 27 8 0 -6.951433 -1.008370 0.183445 28 6 0 -1.125144 1.835327 -0.150841 29 6 0 -1.598905 2.699022 0.848521 30 6 0 -1.350358 4.068624 0.793157 31 6 0 -0.637083 4.570963 -0.288886 32 6 0 -0.166622 3.748357 -1.306063 33 6 0 -0.408924 2.379708 -1.227165 34 1 0 -0.045688 1.731967 -2.017336 35 1 0 0.379190 4.180927 -2.137560 36 9 0 -0.396533 5.896062 -0.355343 37 1 0 -1.699633 4.743916 1.567233 38 1 0 -2.158757 2.287144 1.682212 39 6 0 0.926742 -0.433554 -0.539019 40 6 0 1.744689 0.325497 0.198478 41 6 0 3.210945 0.504938 -0.085249 42 6 0 4.059182 -0.029613 1.085016 43 6 0 5.578892 0.027437 0.893196 44 6 0 6.079790 -0.958820 -0.179284 45 6 0 7.580259 -0.898466 -0.357598 46 8 0 7.980551 -1.430114 -1.530087 47 1 0 8.955764 -1.375851 -1.542534 48 8 0 8.369581 -0.440275 0.448844 49 1 0 5.826178 -1.981922 0.130947 50 1 0 5.605184 -0.795689 -1.152984 51 8 0 6.155887 -0.266110 2.152778 52 1 0 7.120740 -0.212872 2.021397 53 1 0 5.871938 1.047387 0.580733 54 1 0 3.823581 0.555361 1.981540 55 1 0 3.774292 -1.068445 1.294804 56 8 0 3.407566 1.908396 -0.289618 57 1 0 4.359785 2.073343 -0.371856 58 1 0 3.458402 -0.048512 -1.007326 59 1 0 1.369631 0.869743 1.063738 60 1 0 1.349768 -0.957162 -1.397504 61 1 0 0.881616 -2.897460 -0.411933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687771 0.0544957 0.0438149 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4784573761 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002973 0.000561 -0.000955 Ang= -0.36 deg. 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(RB3LYP) = -1968.75634618 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003590 -0.000000964 -0.000012396 2 6 0.000000960 0.000000953 0.000001851 3 1 -0.000001969 0.000000416 0.000001370 4 1 -0.000000280 0.000002273 -0.000001882 5 1 -0.000001236 0.000002916 0.000001757 6 6 0.000003673 0.000001847 0.000002837 7 1 0.000001288 0.000000697 0.000000754 8 1 0.000000248 0.000003111 -0.000000055 9 1 0.000000778 0.000003373 0.000000700 10 6 -0.000004908 0.000010047 0.000011529 11 6 0.000002642 0.000005290 -0.000007338 12 6 -0.000010389 -0.000012002 -0.000003103 13 7 0.000004894 0.000006437 0.000008203 14 6 0.000005156 0.000002449 -0.000007996 15 7 -0.000009179 -0.000007697 -0.000001588 16 7 0.000008326 0.000000640 0.000000680 17 6 0.000000896 0.000005112 -0.000000992 18 1 0.000000806 0.000003724 -0.000002069 19 1 0.000001877 0.000001909 -0.000000899 20 1 -0.000000135 -0.000000476 0.000001114 21 16 0.000004268 0.000001947 0.000023439 22 6 0.000000914 0.000003600 -0.000002269 23 1 0.000000979 -0.000001240 -0.000002034 24 1 -0.000000476 -0.000001675 -0.000001137 25 1 0.000000493 -0.000002423 -0.000001065 26 8 0.000008743 -0.000004632 -0.000001298 27 8 -0.000009146 -0.000003216 -0.000024112 28 6 0.000003187 -0.000002548 -0.000003578 29 6 0.000001057 -0.000001552 -0.000000758 30 6 0.000000242 -0.000001308 0.000000347 31 6 -0.000002926 -0.000007049 -0.000001908 32 6 0.000001140 0.000000905 -0.000003758 33 6 -0.000001038 -0.000000624 0.000000164 34 1 0.000001898 0.000000153 -0.000000677 35 1 0.000000810 -0.000001402 -0.000001250 36 9 0.000001649 -0.000001091 -0.000000935 37 1 0.000000333 -0.000002337 -0.000001121 38 1 -0.000000156 -0.000000851 -0.000000927 39 6 0.000004385 -0.000001798 -0.000003813 40 6 -0.000001605 -0.000001316 0.000012282 41 6 0.000002793 0.000005229 -0.000008546 42 6 0.000000439 0.000002891 0.000004749 43 6 -0.000001089 -0.000003939 0.000001863 44 6 -0.000004742 0.000002777 0.000002574 45 6 -0.000003191 -0.000002427 0.000003030 46 8 -0.000000445 0.000000486 0.000003272 47 1 -0.000000879 0.000001617 0.000001204 48 8 0.000000337 0.000000660 0.000003736 49 1 -0.000001142 -0.000000244 0.000001501 50 1 0.000000900 0.000001180 0.000000185 51 8 -0.000003281 0.000001670 0.000000448 52 1 -0.000000929 -0.000001422 0.000001613 53 1 -0.000000667 -0.000002791 0.000001193 54 1 -0.000001805 -0.000003632 0.000000308 55 1 -0.000001241 0.000001502 0.000001641 56 8 -0.000003564 -0.000002029 0.000003785 57 1 0.000001017 0.000000849 0.000000359 58 1 -0.000002714 -0.000001290 0.000002715 59 1 -0.000000097 -0.000001950 -0.000003144 60 1 -0.000001810 -0.000000799 -0.000003583 61 1 0.000000318 0.000000065 0.000003026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024112 RMS 0.000004355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024534 RMS 0.000002527 Search for a local minimum. Step number 50 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 49 50 ITU= 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 ITU= -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04466 -0.00003 0.00150 0.00221 0.00229 Eigenvalues --- 0.00255 0.00260 0.00274 0.00304 0.00458 Eigenvalues --- 0.00476 0.00494 0.00537 0.00689 0.00804 Eigenvalues --- 0.01180 0.01269 0.01378 0.01469 0.01523 Eigenvalues --- 0.01571 0.01685 0.01762 0.01764 0.01765 Eigenvalues --- 0.01768 0.01770 0.01779 0.01844 0.01895 Eigenvalues --- 0.02019 0.02119 0.02425 0.02539 0.02964 Eigenvalues --- 0.03270 0.03487 0.03660 0.03826 0.04180 Eigenvalues --- 0.04317 0.04533 0.04636 0.04698 0.04946 Eigenvalues --- 0.05063 0.05205 0.05268 0.05404 0.05440 Eigenvalues --- 0.05487 0.05569 0.05603 0.06129 0.06418 Eigenvalues --- 0.07044 0.07233 0.07434 0.07696 0.08638 Eigenvalues --- 0.08943 0.09265 0.09726 0.11007 0.12727 Eigenvalues --- 0.13219 0.14119 0.15056 0.15393 0.15574 Eigenvalues --- 0.15729 0.15879 0.15905 0.15961 0.15980 Eigenvalues --- 0.15994 0.16001 0.16007 0.16009 0.16014 Eigenvalues --- 0.16039 0.16062 0.16135 0.16199 0.16448 Eigenvalues --- 0.16517 0.16561 0.16780 0.17351 0.17569 Eigenvalues --- 0.18169 0.18464 0.19241 0.19744 0.20177 Eigenvalues --- 0.21152 0.22081 0.22256 0.22812 0.23084 Eigenvalues --- 0.23729 0.24124 0.24197 0.24386 0.24899 Eigenvalues --- 0.24985 0.25104 0.25124 0.25839 0.25964 Eigenvalues --- 0.26408 0.26751 0.26940 0.27674 0.28006 Eigenvalues --- 0.28051 0.28348 0.28436 0.28609 0.28696 Eigenvalues --- 0.28799 0.29032 0.29355 0.30248 0.31271 Eigenvalues --- 0.31449 0.32545 0.32735 0.33045 0.33687 Eigenvalues --- 0.33750 0.34437 0.34651 0.34678 0.34691 Eigenvalues --- 0.34738 0.34757 0.34785 0.34798 0.34805 Eigenvalues --- 0.34808 0.34811 0.34813 0.34813 0.34815 Eigenvalues --- 0.34818 0.34819 0.34830 0.34834 0.34851 Eigenvalues --- 0.34886 0.34907 0.34995 0.35083 0.35344 Eigenvalues --- 0.35833 0.37946 0.38371 0.38891 0.39481 Eigenvalues --- 0.39900 0.40259 0.40771 0.41044 0.41685 Eigenvalues --- 0.41854 0.41901 0.42003 0.42819 0.44382 Eigenvalues --- 0.45076 0.48090 0.52501 0.54471 0.61753 Eigenvalues --- 0.65925 0.76117 RFO step: Lambda=-4.46567464D-02 EMin=-4.46567434D-02 I= 1 Eig= -4.47D-02 Dot1= -3.37D-06 I= 1 Stepn= -4.98D-01 RXN= 4.98D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.37D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.98D-01 in eigenvector direction(s). Step.Grad= -1.16D-06. Quartic linear search produced a step of -0.07532. Maximum step size ( 0.199) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13438796 RMS(Int)= 0.00250978 Iteration 2 RMS(Cart)= 0.00751173 RMS(Int)= 0.00021260 Iteration 3 RMS(Cart)= 0.00001676 RMS(Int)= 0.00021247 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90820 0.00000 0.00000 0.00024 0.00024 2.90844 R2 2.91333 0.00000 0.00000 0.00191 0.00191 2.91524 R3 2.87673 -0.00001 0.00000 -0.00833 -0.00833 2.86840 R4 2.06834 0.00000 0.00000 -0.01692 -0.01692 2.05142 R5 2.07090 0.00000 0.00000 -0.00168 -0.00168 2.06921 R6 2.06681 0.00000 0.00000 -0.00326 -0.00326 2.06355 R7 2.07093 0.00000 0.00000 0.00269 0.00269 2.07362 R8 2.07157 0.00000 0.00000 0.00033 0.00033 2.07191 R9 2.07106 0.00000 0.00000 0.00424 0.00424 2.07530 R10 2.06883 0.00000 0.00000 0.00057 0.00057 2.06940 R11 2.66881 0.00001 0.00000 0.06516 0.06515 2.73396 R12 2.53199 0.00000 0.00000 -0.02752 -0.02748 2.50450 R13 2.67969 -0.00001 0.00000 -0.03621 -0.03625 2.64344 R14 2.80145 0.00000 0.00000 -0.02567 -0.02567 2.77579 R15 2.53292 0.00001 0.00000 0.02564 0.02561 2.55853 R16 2.81839 0.00000 0.00000 0.01163 0.01163 2.83002 R17 2.52507 0.00000 0.00000 0.00243 0.00245 2.52752 R18 2.52015 0.00001 0.00000 0.02040 0.02044 2.54059 R19 2.64958 0.00001 0.00000 -0.01792 -0.01792 2.63166 R20 2.78157 0.00000 0.00000 0.00499 0.00499 2.78656 R21 3.28587 -0.00001 0.00000 -0.00842 -0.00842 3.27745 R22 2.06181 0.00000 0.00000 -0.00503 -0.00503 2.05677 R23 2.05623 0.00000 0.00000 -0.00806 -0.00806 2.04816 R24 2.06883 0.00000 0.00000 0.00276 0.00276 2.07159 R25 3.39900 0.00000 0.00000 -0.00746 -0.00746 3.39154 R26 2.76224 -0.00001 0.00000 -0.00975 -0.00975 2.75250 R27 2.76878 -0.00002 0.00000 0.03555 0.03555 2.80432 R28 2.06513 0.00000 0.00000 0.00085 0.00085 2.06599 R29 2.06177 0.00000 0.00000 -0.00138 -0.00138 2.06039 R30 2.05695 0.00000 0.00000 0.00545 0.00545 2.06240 R31 2.65178 0.00000 0.00000 -0.01850 -0.01853 2.63325 R32 2.65087 0.00000 0.00000 0.00413 0.00409 2.65496 R33 2.63252 0.00000 0.00000 0.00894 0.00895 2.64147 R34 2.05113 0.00000 0.00000 0.00056 0.00056 2.05170 R35 2.62660 0.00000 0.00000 -0.00916 -0.00912 2.61748 R36 2.05034 0.00000 0.00000 0.00041 0.00041 2.05075 R37 2.62710 0.00000 0.00000 0.00143 0.00146 2.62856 R38 2.54809 0.00000 0.00000 -0.00158 -0.00158 2.54651 R39 2.63082 0.00000 0.00000 0.00057 0.00057 2.63138 R40 2.04965 0.00000 0.00000 -0.00088 -0.00088 2.04877 R41 2.04918 0.00000 0.00000 0.00059 0.00059 2.04977 R42 2.52764 -0.00001 0.00000 0.00229 0.00229 2.52994 R43 2.06155 0.00000 0.00000 0.01220 0.01219 2.07374 R44 2.84252 0.00000 0.00000 0.01182 0.01182 2.85433 R45 2.05759 0.00000 0.00000 0.00380 0.00380 2.06139 R46 2.91212 0.00000 0.00000 0.00927 0.00927 2.92139 R47 2.70576 0.00000 0.00000 -0.02772 -0.02772 2.67804 R48 2.08536 0.00000 0.00000 0.00848 0.00848 2.09384 R49 2.89663 0.00000 0.00000 0.01437 0.01437 2.91100 R50 2.07135 0.00000 0.00000 -0.00044 -0.00044 2.07091 R51 2.07384 0.00000 0.00000 0.00123 0.00123 2.07507 R52 2.91154 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-1.22864 0.00000 0.00000 -0.04308 -0.04283 -1.27147 D126 0.94797 0.00000 0.00000 0.01256 0.01242 0.96039 D127 -1.17489 0.00000 0.00000 0.00427 0.00415 -1.17074 D128 3.04300 0.00000 0.00000 -0.02402 -0.02422 3.01878 D129 -3.13807 0.00000 0.00000 -0.01527 -0.01508 3.13003 D130 -1.06356 0.00000 0.00000 -0.01957 -0.01952 -1.08308 D131 1.00042 0.00000 0.00000 -0.02294 -0.02290 0.97752 D132 -1.05707 0.00000 0.00000 -0.00112 -0.00102 -1.05809 D133 1.01743 0.00000 0.00000 -0.00542 -0.00546 1.01198 D134 3.08142 0.00000 0.00000 -0.00879 -0.00884 3.07258 D135 1.03505 0.00000 0.00000 0.00315 0.00315 1.03820 D136 3.10955 0.00000 0.00000 -0.00115 -0.00128 3.10827 D137 -1.10965 0.00000 0.00000 -0.00452 -0.00467 -1.11432 D138 -3.12630 0.00000 0.00000 0.02182 0.02178 -3.10452 D139 1.01253 0.00000 0.00000 0.02120 0.02117 1.03370 D140 -1.06247 0.00000 0.00000 0.04255 0.04263 -1.01984 D141 -2.81336 0.00000 0.00000 0.04726 0.04733 -2.76604 D142 0.33898 0.00000 0.00000 0.03351 0.03369 0.37267 D143 1.37992 0.00000 0.00000 0.03810 0.03802 1.41794 D144 -1.75092 0.00000 0.00000 0.02435 0.02438 -1.72655 D145 -0.63095 0.00000 0.00000 0.03765 0.03750 -0.59345 D146 2.52139 0.00000 0.00000 0.02390 0.02386 2.54525 D147 -3.10778 0.00000 0.00000 0.05120 0.05104 -3.05675 D148 0.02347 0.00000 0.00000 0.06408 0.06425 0.08772 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.482400 0.001800 NO RMS Displacement 0.138441 0.001200 NO Predicted change in Energy=-5.513934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.153365 -3.202600 -0.522733 2 6 0 -0.270147 -4.169012 0.669399 3 1 0 -0.050537 -3.685521 1.626996 4 1 0 -1.277556 -4.586702 0.725008 5 1 0 0.433824 -5.000763 0.540123 6 6 0 -0.441318 -3.935767 -1.849157 7 1 0 -0.268599 -3.291630 -2.719423 8 1 0 0.205196 -4.816815 -1.957895 9 1 0 -1.479490 -4.276061 -1.924008 10 6 0 -1.045212 -1.991189 -0.320023 11 6 0 -0.511262 -0.647396 -0.366857 12 6 0 -1.431361 0.377105 -0.120706 13 7 0 -2.727600 0.120835 0.174551 14 6 0 -3.107243 -1.161544 0.191672 15 7 0 -2.320332 -2.225594 -0.045048 16 7 0 -4.419364 -1.429864 0.573408 17 6 0 -4.823296 -2.827000 0.816818 18 1 0 -4.133183 -3.272151 1.531096 19 1 0 -5.830559 -2.822629 1.216962 20 1 0 -4.805264 -3.428714 -0.099345 21 16 0 -5.632293 -0.313346 0.034727 22 6 0 -5.429434 1.037461 1.198865 23 1 0 -6.196665 1.777032 0.954652 24 1 0 -5.583149 0.639740 2.202345 25 1 0 -4.425265 1.444036 1.066795 26 8 0 -5.334694 0.161729 -1.309631 27 8 0 -6.935328 -0.957937 0.332736 28 6 0 -1.091521 1.834407 -0.180154 29 6 0 -1.462171 2.686679 0.858097 30 6 0 -1.157241 4.049817 0.805775 31 6 0 -0.503840 4.544222 -0.310989 32 6 0 -0.143369 3.729380 -1.379120 33 6 0 -0.429170 2.368979 -1.297919 34 1 0 -0.147767 1.723592 -2.123053 35 1 0 0.343782 4.149470 -2.251826 36 9 0 -0.274532 5.870143 -0.383508 37 1 0 -1.428418 4.724705 1.611174 38 1 0 -1.965245 2.272681 1.726596 39 6 0 0.914513 -0.391048 -0.609891 40 6 0 1.689860 0.447823 0.088306 41 6 0 3.162692 0.651846 -0.177390 42 6 0 3.954169 0.131230 1.044262 43 6 0 5.487500 0.049383 0.921249 44 6 0 5.931485 -0.987163 -0.121030 45 6 0 7.427270 -1.030808 -0.227906 46 8 0 7.829591 -1.549248 -1.399771 47 1 0 8.795602 -1.608602 -1.344012 48 8 0 8.191564 -0.640052 0.642139 49 1 0 5.595272 -1.990529 0.176974 50 1 0 5.491504 -0.795292 -1.103438 51 8 0 5.995376 -0.270807 2.198647 52 1 0 6.968707 -0.288664 2.126790 53 1 0 5.884305 1.021272 0.581643 54 1 0 3.756077 0.740526 1.933342 55 1 0 3.587800 -0.881496 1.258599 56 8 0 3.341764 2.033293 -0.437902 57 1 0 4.291118 2.223148 -0.493047 58 1 0 3.437946 0.051465 -1.067032 59 1 0 1.291543 1.055217 0.902151 60 1 0 1.387955 -0.920970 -1.446116 61 1 0 0.868211 -2.836394 -0.549637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1669637 0.0561569 0.0449082 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3628.0658009715 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.36D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002056 -0.000228 0.002787 Ang= 0.40 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.74946460 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002463554 -0.000467095 0.005032944 2 6 -0.002267147 -0.001016948 0.003078238 3 1 -0.000142897 0.000675810 -0.001503671 4 1 0.001395397 0.000620183 0.000753441 5 1 0.000664522 -0.000029108 -0.000495643 6 6 -0.002327333 0.004533800 -0.000206247 7 1 -0.000074874 -0.000941093 -0.001847863 8 1 0.001676704 -0.000668361 -0.001568651 9 1 0.003548967 -0.002455061 -0.000086427 10 6 -0.003069058 -0.000323420 -0.024319151 11 6 -0.002562366 -0.002889854 0.021616223 12 6 0.012966147 0.011870512 0.000643293 13 7 -0.008563905 -0.006561369 0.000147706 14 6 -0.004996952 -0.009854196 -0.005839293 15 7 0.005144248 0.006040639 0.002683031 16 7 0.000188576 0.003647593 0.004981452 17 6 -0.003817008 0.005357815 -0.000574668 18 1 0.000532368 -0.001786126 -0.001460201 19 1 0.003631057 0.000739700 0.000675143 20 1 0.000192424 -0.000165195 -0.001234903 21 16 0.022603808 0.003009776 0.015524108 22 6 0.000780326 0.001043217 -0.003280608 23 1 -0.000009327 -0.000083235 0.000576102 24 1 0.000595688 -0.000268761 -0.000309746 25 1 0.001779080 0.000612540 0.001773315 26 8 -0.005431816 0.003119962 -0.000241637 27 8 -0.013619939 -0.006468445 -0.013005354 28 6 -0.008289280 0.001137987 0.005125469 29 6 0.003439709 -0.002233273 -0.004069132 30 6 0.002843399 -0.002418775 0.004474134 31 6 0.001340142 0.005325096 -0.000132750 32 6 -0.000274366 -0.001305014 0.002622411 33 6 0.001155515 0.001959323 -0.002043810 34 1 0.000451399 -0.000251569 0.000464462 35 1 0.000468893 -0.000153968 -0.001079611 36 9 -0.002044669 -0.001311828 -0.002425217 37 1 -0.000132924 0.000175248 0.000053266 38 1 0.000936230 0.000712065 -0.000593219 39 6 -0.009358974 -0.002711706 -0.003541227 40 6 -0.001466891 -0.000342336 -0.004138863 41 6 0.000703309 -0.003058572 0.009443678 42 6 -0.003938483 -0.006645815 -0.000036114 43 6 -0.001141876 0.006194108 0.001984206 44 6 0.003468742 0.000532407 0.003112452 45 6 0.006820589 -0.000223521 -0.002992093 46 8 0.000067820 -0.002923153 0.000602716 47 1 -0.007275440 -0.003019221 -0.003747759 48 8 -0.010579284 0.003181735 0.003406852 49 1 0.001551029 -0.000534273 -0.000217412 50 1 -0.002121700 0.000523255 -0.000934457 51 8 0.006382280 -0.000967784 0.001019719 52 1 -0.000633787 0.003859218 0.000954728 53 1 0.002259305 0.000292050 -0.002985100 54 1 0.001767098 0.004100066 0.000468664 55 1 0.001107464 -0.001469860 -0.000668068 56 8 0.000911961 0.000506212 -0.006044414 57 1 -0.000312396 -0.001032260 0.000290853 58 1 0.001848553 -0.000547818 -0.001350131 59 1 -0.001240735 -0.000554460 0.002555086 60 1 0.004671130 -0.001110364 0.001620833 61 1 -0.004664005 -0.002976476 -0.002711086 ------------------------------------------------------------------- Cartesian Forces: Max 0.024319151 RMS 0.004812289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019461387 RMS 0.003443948 Search for a local minimum. Step number 51 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 49 51 50 ITU= 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99978. Iteration 1 RMS(Cart)= 0.14108847 RMS(Int)= 0.00262488 Iteration 2 RMS(Cart)= 0.00682780 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000005 Iteration 4 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 2.90844 0.00074 -0.00024 0.00000 -0.00024 2.90820 R2 2.91524 -0.00344 -0.00191 0.00000 -0.00191 2.91333 R3 2.86840 0.00142 0.00833 0.00000 0.00833 2.87673 R4 2.05142 0.00568 0.01691 0.00000 0.01691 2.06833 R5 2.06921 0.00025 0.00168 0.00000 0.00168 2.07090 R6 2.06355 0.00152 0.00326 0.00000 0.00326 2.06681 R7 2.07362 -0.00066 -0.00269 0.00000 -0.00269 2.07093 R8 2.07191 0.00046 -0.00033 0.00000 -0.00033 2.07157 R9 2.07530 -0.00150 -0.00424 0.00000 -0.00424 2.07106 R10 2.06940 0.00030 -0.00057 0.00000 -0.00057 2.06883 R11 2.73396 -0.01838 -0.06513 0.00000 -0.06513 2.66882 R12 2.50450 0.00582 0.02748 0.00000 0.02748 2.53198 R13 2.64344 0.01288 0.03624 0.00000 0.03624 2.67968 R14 2.77579 0.00756 0.02566 0.00000 0.02566 2.80145 R15 2.55853 -0.00684 -0.02560 0.00000 -0.02560 2.53293 R16 2.83002 -0.00197 -0.01163 0.00000 -0.01163 2.81839 R17 2.52752 -0.00593 -0.00244 0.00000 -0.00244 2.52507 R18 2.54059 -0.00490 -0.02043 0.00000 -0.02043 2.52015 R19 2.63166 0.01015 0.01792 0.00000 0.01792 2.64958 R20 2.78656 -0.00364 -0.00499 0.00000 -0.00499 2.78157 R21 3.27745 0.00362 0.00842 0.00000 0.00842 3.28587 R22 2.05677 0.00166 0.00503 0.00000 0.00503 2.06181 R23 2.04816 0.00360 0.00806 0.00000 0.00806 2.05622 R24 2.07159 -0.00082 -0.00276 0.00000 -0.00276 2.06883 R25 3.39154 0.00249 0.00745 0.00000 0.00745 3.39900 R26 2.75250 0.00570 0.00975 0.00000 0.00975 2.76224 R27 2.80432 -0.01946 -0.03554 0.00000 -0.03554 2.76878 R28 2.06599 -0.00022 -0.00085 0.00000 -0.00085 2.06514 R29 2.06039 0.00043 0.00137 0.00000 0.00137 2.06177 R30 2.06240 -0.00254 -0.00545 0.00000 -0.00545 2.05695 R31 2.63325 0.00614 0.01853 0.00000 0.01853 2.65178 R32 2.65496 -0.00066 -0.00409 0.00000 -0.00409 2.65087 R33 2.64147 -0.00228 -0.00895 0.00000 -0.00895 2.63253 R34 2.05170 0.00004 -0.00056 0.00000 -0.00056 2.05113 R35 2.61748 0.00307 0.00912 0.00000 0.00912 2.62660 R36 2.05075 -0.00017 -0.00041 0.00000 -0.00041 2.05034 R37 2.62856 0.00058 -0.00146 0.00000 -0.00146 2.62710 R38 2.54651 0.00156 0.00158 0.00000 0.00158 2.54809 R39 2.63138 -0.00067 -0.00057 0.00000 -0.00057 2.63082 R40 2.04877 0.00018 0.00088 0.00000 0.00088 2.04965 R41 2.04977 -0.00026 -0.00059 0.00000 -0.00059 2.04918 R42 2.52994 0.00015 -0.00229 0.00000 -0.00229 2.52764 R43 2.07374 -0.00428 -0.01219 0.00000 -0.01219 2.06155 R44 2.85433 -0.00145 -0.01181 0.00000 -0.01181 2.84252 R45 2.06139 -0.00192 -0.00380 0.00000 -0.00380 2.05759 R46 2.92139 -0.00312 -0.00927 0.00000 -0.00927 2.91212 R47 2.67804 0.00513 0.02771 0.00000 0.02771 2.70575 R48 2.09384 -0.00229 -0.00847 0.00000 -0.00847 2.08536 R49 2.91100 -0.00307 -0.01436 0.00000 -0.01436 2.89663 R50 2.07091 0.00012 0.00044 0.00000 0.00044 2.07135 R51 2.07507 -0.00023 -0.00123 0.00000 -0.00123 2.07384 R52 2.90176 0.00650 0.00978 0.00000 0.00978 2.91153 R53 2.66726 -0.00091 0.00897 0.00000 0.00897 2.67624 R54 2.08501 0.00257 0.00552 0.00000 0.00552 2.09052 R55 2.83503 0.01056 0.02267 0.00000 0.02267 2.85770 R56 2.07749 0.00008 -0.00111 0.00000 -0.00111 2.07638 R57 2.06623 0.00109 0.00382 0.00000 0.00382 2.07005 R58 2.53809 0.00406 0.00962 0.00000 0.00962 2.54771 R59 2.30966 -0.00656 -0.00813 0.00000 -0.00813 2.30153 R60 1.83197 0.00810 0.01391 0.00000 0.01391 1.84588 R61 1.84464 -0.00212 -0.00176 0.00000 -0.00176 1.84288 R62 1.83251 0.00050 0.00032 0.00000 0.00032 1.83283 A1 1.93201 0.00218 0.00751 0.00000 0.00751 1.93952 A2 1.93169 0.00110 0.00808 0.00000 0.00808 1.93977 A3 1.87803 -0.00099 0.00284 0.00000 0.00284 1.88087 A4 1.96541 -0.00446 -0.04528 0.00000 -0.04528 1.92013 A5 1.89091 0.00000 0.00135 0.00000 0.00135 1.89226 A6 1.86189 0.00226 0.02766 0.00000 0.02766 1.88956 A7 1.96591 -0.00269 -0.02282 0.00000 -0.02282 1.94309 A8 1.92797 0.00042 0.00306 0.00000 0.00306 1.93103 A9 1.91348 0.00086 0.00768 0.00000 0.00768 1.92117 A10 1.88535 0.00073 0.00141 0.00000 0.00141 1.88676 A11 1.88499 0.00059 0.00039 0.00000 0.00039 1.88538 A12 1.88380 0.00019 0.01119 0.00000 0.01119 1.89499 A13 1.95396 -0.00089 -0.00541 0.00000 -0.00541 1.94856 A14 1.93535 -0.00148 -0.00970 0.00000 -0.00970 1.92564 A15 1.96429 -0.00501 -0.03886 0.00000 -0.03886 1.92542 A16 1.87549 0.00140 0.01065 0.00000 0.01065 1.88614 A17 1.85215 0.00368 0.03150 0.00000 0.03150 1.88365 A18 1.87763 0.00288 0.01518 0.00000 0.01518 1.89281 A19 2.11779 0.00337 0.02700 0.00000 0.02700 2.14479 A20 2.03964 -0.00508 -0.03234 0.00000 -0.03234 2.00730 A21 2.12479 0.00175 0.00630 0.00000 0.00630 2.13109 A22 2.01730 -0.00265 0.00165 0.00000 0.00165 2.01895 A23 2.12433 -0.00821 -0.02337 0.00000 -0.02337 2.10095 A24 2.14094 0.01087 0.02214 0.00000 0.02214 2.16308 A25 2.12879 -0.00092 -0.00940 0.00000 -0.00940 2.11939 A26 2.16090 0.00616 0.00599 0.00000 0.00599 2.16689 A27 1.99337 -0.00524 0.00353 0.00000 0.00353 1.99689 A28 2.04432 0.00296 0.00714 0.00000 0.00714 2.05146 A29 2.20240 -0.00299 -0.00315 0.00000 -0.00315 2.19925 A30 2.04393 0.00597 0.00068 0.00000 0.00068 2.04461 A31 2.03449 -0.00283 0.00447 0.00000 0.00447 2.03896 A32 2.04845 0.00181 -0.00422 0.00000 -0.00422 2.04423 A33 2.07819 -0.00456 -0.01436 0.00000 -0.01436 2.06383 A34 2.03729 0.01389 0.03917 0.00000 0.03917 2.07646 A35 2.05969 -0.00975 -0.02968 0.00000 -0.02968 2.03001 A36 1.89880 -0.00211 -0.01214 0.00000 -0.01214 1.88667 A37 1.88777 -0.00069 0.00214 0.00000 0.00214 1.88991 A38 1.95800 -0.00053 -0.00373 0.00000 -0.00373 1.95427 A39 1.92690 0.00065 -0.00517 0.00000 -0.00517 1.92173 A40 1.88971 0.00141 0.00619 0.00000 0.00619 1.89590 A41 1.90291 0.00128 0.01232 0.00000 0.01232 1.91523 A42 1.77626 0.01099 0.02781 0.00000 0.02781 1.80406 A43 1.93238 -0.00407 -0.01319 0.00000 -0.01319 1.91919 A44 1.84635 -0.00615 -0.01851 0.00000 -0.01851 1.82784 A45 1.90720 0.00012 -0.00207 0.00000 -0.00207 1.90513 A46 1.87121 0.00008 0.01116 0.00000 0.01116 1.88237 A47 2.10183 0.00091 -0.00017 0.00000 -0.00017 2.10166 A48 1.85974 -0.00079 -0.00980 0.00000 -0.00980 1.84994 A49 1.88231 0.00080 0.00836 0.00000 0.00836 1.89067 A50 1.88167 0.00072 0.00450 0.00000 0.00450 1.88617 A51 1.93201 -0.00026 -0.00171 0.00000 -0.00171 1.93030 A52 1.94621 0.00012 0.00140 0.00000 0.00140 1.94761 A53 1.95733 -0.00054 -0.00268 0.00000 -0.00268 1.95466 A54 2.10045 -0.00309 -0.01781 0.00000 -0.01781 2.08264 A55 2.10461 0.00415 0.02315 0.00000 0.02315 2.12776 A56 2.07770 -0.00108 -0.00630 0.00000 -0.00630 2.07140 A57 2.10661 0.00090 0.00704 0.00000 0.00704 2.11365 A58 2.07837 0.00063 0.00176 0.00000 0.00176 2.08012 A59 2.09773 -0.00152 -0.00837 0.00000 -0.00837 2.08935 A60 2.07279 -0.00070 -0.00383 0.00000 -0.00383 2.06897 A61 2.12255 0.00042 0.00228 0.00000 0.00228 2.12483 A62 2.08780 0.00028 0.00159 0.00000 0.00159 2.08939 A63 2.13209 -0.00063 -0.00339 0.00000 -0.00339 2.12870 A64 2.06562 0.00242 0.01164 0.00000 0.01164 2.07725 A65 2.08401 -0.00170 -0.00678 0.00000 -0.00678 2.07723 A66 2.06502 0.00167 0.00798 0.00000 0.00798 2.07299 A67 2.10318 -0.00200 -0.01428 0.00000 -0.01428 2.08890 A68 2.11498 0.00033 0.00631 0.00000 0.00631 2.12129 A69 2.11167 -0.00016 -0.00119 0.00000 -0.00119 2.11048 A70 2.09570 -0.00057 -0.00324 0.00000 -0.00324 2.09246 A71 2.07566 0.00073 0.00453 0.00000 0.00453 2.08019 A72 2.19594 0.00344 0.00285 0.00000 0.00285 2.19878 A73 2.04944 -0.00379 -0.02435 0.00000 -0.02435 2.02509 A74 2.03770 0.00037 0.02140 0.00000 0.02140 2.05911 A75 2.16231 0.00028 0.00262 0.00000 0.00262 2.16493 A76 2.12529 -0.00145 -0.01794 0.00000 -0.01794 2.10734 A77 1.99553 0.00118 0.01537 0.00000 0.01537 2.01090 A78 1.89097 0.00556 0.03945 0.00000 0.03945 1.93042 A79 1.86212 -0.00020 -0.00991 0.00000 -0.00991 1.85221 A80 1.88629 -0.00116 0.00641 0.00000 0.00641 1.89269 A81 1.99199 -0.00534 -0.03915 0.00000 -0.03915 1.95284 A82 1.90163 -0.00002 0.01304 0.00000 0.01304 1.91467 A83 1.92753 0.00141 -0.00818 0.00000 -0.00818 1.91935 A84 2.05375 -0.00617 -0.02982 0.00000 -0.02982 2.02393 A85 1.94049 -0.00237 -0.04639 0.00000 -0.04639 1.89410 A86 1.86923 0.00380 0.03854 0.00000 0.03854 1.90777 A87 1.84861 0.00482 0.02226 0.00000 0.02226 1.87087 A88 1.87412 0.00141 0.01874 0.00000 0.01874 1.89286 A89 1.86931 -0.00116 -0.00112 0.00000 -0.00112 1.86819 A90 1.95830 0.00237 0.00836 0.00000 0.00836 1.96666 A91 1.87334 -0.00430 -0.01361 0.00000 -0.01361 1.85972 A92 1.91321 -0.00077 -0.00368 0.00000 -0.00368 1.90953 A93 1.93599 0.00197 -0.00338 0.00000 -0.00338 1.93261 A94 1.85637 0.00039 0.02694 0.00000 0.02694 1.88331 A95 1.92728 0.00042 -0.01552 0.00000 -0.01552 1.91176 A96 1.93507 0.01171 0.02455 0.00000 0.02455 1.95962 A97 1.92162 -0.00459 -0.02037 0.00000 -0.02037 1.90125 A98 1.95526 -0.00170 0.00810 0.00000 0.00810 1.96336 A99 1.87306 -0.00188 0.00188 0.00000 0.00188 1.87494 A100 1.92016 -0.00621 -0.02454 0.00000 -0.02454 1.89562 A101 1.85527 0.00214 0.00937 0.00000 0.00937 1.86463 A102 1.95201 0.00433 0.01011 0.00000 0.01011 1.96212 A103 2.16937 0.00875 0.02014 0.00000 0.02014 2.18951 A104 2.16180 -0.01308 -0.03029 0.00000 -0.03029 2.13151 A105 1.84620 0.00522 0.01423 0.00000 0.01423 1.86043 A106 1.87163 -0.00622 -0.02540 0.00000 -0.02540 1.84623 A107 1.90182 -0.00167 -0.01201 0.00000 -0.01201 1.88980 D1 3.12016 0.00132 -0.01685 0.00000 -0.01685 3.10331 D2 -1.05305 0.00071 -0.02832 0.00000 -0.02832 -1.08137 D3 1.02078 0.00173 -0.00768 0.00000 -0.00768 1.01310 D4 -0.97122 -0.00205 -0.06406 0.00000 -0.06406 -1.03528 D5 1.13875 -0.00266 -0.07553 0.00000 -0.07553 1.06322 D6 -3.07061 -0.00164 -0.05488 0.00000 -0.05488 -3.12549 D7 1.05694 0.00068 -0.02449 0.00000 -0.02449 1.03244 D8 -3.11628 0.00007 -0.03596 0.00000 -0.03596 3.13095 D9 -1.04245 0.00110 -0.01532 0.00000 -0.01532 -1.05777 D10 -3.04442 -0.00003 -0.04377 0.00000 -0.04377 -3.08819 D11 -0.94999 0.00014 -0.04049 0.00000 -0.04049 -0.99048 D12 1.15419 -0.00066 -0.05363 0.00000 -0.05363 1.10056 D13 1.06605 0.00017 -0.02692 0.00000 -0.02692 1.03913 D14 -3.12271 0.00034 -0.02363 0.00000 -0.02363 3.13684 D15 -1.01852 -0.00045 -0.03677 0.00000 -0.03677 -1.05530 D16 -0.98905 0.00003 -0.03514 0.00000 -0.03514 -1.02419 D17 1.10537 0.00019 -0.03185 0.00000 -0.03185 1.07352 D18 -3.07363 -0.00060 -0.04499 0.00000 -0.04499 -3.11862 D19 2.17301 0.00064 0.05068 0.00000 0.05068 2.22369 D20 -0.92198 -0.00048 -0.00069 0.00000 -0.00069 -0.92267 D21 -1.93728 0.00102 0.03351 0.00000 0.03351 -1.90378 D22 1.25091 -0.00009 -0.01787 0.00000 -0.01787 1.23304 D23 0.13487 -0.00007 0.02635 0.00000 0.02635 0.16121 D24 -2.96012 -0.00118 -0.02503 0.00000 -0.02503 -2.98515 D25 -3.10639 -0.00080 -0.02199 0.00000 -0.02199 -3.12838 D26 -0.00161 -0.00024 -0.00619 0.00000 -0.00619 -0.00780 D27 -0.01368 0.00019 0.03200 0.00000 0.03200 0.01832 D28 3.09110 0.00075 0.04780 0.00000 0.04780 3.13890 D29 3.09419 0.00007 0.01106 0.00000 0.01106 3.10524 D30 -0.00060 -0.00109 -0.04048 0.00000 -0.04048 -0.04108 D31 0.02779 0.00102 0.00884 0.00000 0.00884 0.03663 D32 -3.09489 0.00071 -0.01585 0.00000 -0.01585 -3.11074 D33 -3.07661 0.00090 -0.00650 0.00000 -0.00650 -3.08310 D34 0.08390 0.00059 -0.03120 0.00000 -0.03119 0.05271 D35 -2.32284 0.00181 0.09761 0.00000 0.09762 -2.22522 D36 0.83505 -0.00001 0.05912 0.00000 0.05912 0.89417 D37 0.77931 0.00209 0.11422 0.00000 0.11422 0.89354 D38 -2.34598 0.00026 0.07573 0.00000 0.07573 -2.27025 D39 -0.02679 -0.00122 -0.03814 0.00000 -0.03814 -0.06492 D40 3.09757 -0.00083 -0.01565 0.00000 -0.01565 3.08192 D41 -2.29094 0.00036 -0.05580 0.00000 -0.05580 -2.34675 D42 0.88216 0.00126 -0.03000 0.00000 -0.03000 0.85216 D43 0.86824 0.00004 -0.07881 0.00000 -0.07881 0.78943 D44 -2.24184 0.00094 -0.05301 0.00000 -0.05301 -2.29485 D45 0.01126 0.00020 0.03092 0.00000 0.03092 0.04218 D46 3.07624 0.00267 0.07748 0.00000 0.07748 -3.12947 D47 0.00225 0.00102 0.00867 0.00000 0.00867 0.01092 D48 -3.06309 -0.00178 -0.03762 0.00000 -0.03762 -3.10071 D49 -2.97232 -0.00311 -0.06349 0.00000 -0.06349 -3.03581 D50 0.66087 0.00042 -0.04487 0.00000 -0.04487 0.61600 D51 0.10015 -0.00094 -0.02161 0.00000 -0.02161 0.07854 D52 -2.54985 0.00259 -0.00299 0.00000 -0.00299 -2.55284 D53 0.92910 -0.00114 -0.00078 0.00000 -0.00078 0.92832 D54 3.02257 -0.00197 -0.01265 0.00000 -0.01265 3.00992 D55 -1.16119 -0.00116 0.00180 0.00000 0.00180 -1.15939 D56 -2.71035 0.00190 0.00026 0.00000 0.00026 -2.71009 D57 -0.61688 0.00107 -0.01161 0.00000 -0.01161 -0.62849 D58 1.48254 0.00188 0.00284 0.00000 0.00284 1.48538 D59 -1.38040 -0.00251 0.01928 0.00000 0.01928 -1.36112 D60 0.64523 0.00168 0.02576 0.00000 0.02576 0.67099 D61 2.94969 -0.00478 0.00285 0.00000 0.00285 2.95254 D62 2.24744 -0.00043 0.03360 0.00000 0.03360 2.28104 D63 -2.01011 0.00377 0.04008 0.00000 0.04008 -1.97003 D64 0.29435 -0.00270 0.01717 0.00000 0.01717 0.31152 D65 -3.09880 0.00121 -0.00056 0.00000 -0.00056 -3.09936 D66 -1.02387 0.00090 -0.00350 0.00000 -0.00350 -1.02736 D67 1.09313 0.00112 0.00074 0.00000 0.00074 1.09387 D68 1.14044 0.00030 0.00134 0.00000 0.00134 1.14178 D69 -3.06781 -0.00001 -0.00159 0.00000 -0.00159 -3.06940 D70 -0.95082 0.00021 0.00265 0.00000 0.00265 -0.94817 D71 -1.16454 -0.00102 -0.00535 0.00000 -0.00535 -1.16989 D72 0.91039 -0.00133 -0.00829 0.00000 -0.00829 0.90210 D73 3.02739 -0.00111 -0.00405 0.00000 -0.00405 3.02334 D74 -3.13350 0.00082 0.02996 0.00000 0.02996 -3.10353 D75 0.04154 0.00027 0.00811 0.00000 0.00811 0.04964 D76 -0.02293 0.00004 0.00554 0.00000 0.00554 -0.01739 D77 -3.13108 -0.00052 -0.01632 0.00000 -0.01632 3.13579 D78 3.10905 -0.00062 -0.02141 0.00000 -0.02141 3.08764 D79 -0.01331 -0.00083 -0.02888 0.00000 -0.02888 -0.04219 D80 -0.00144 0.00030 0.00444 0.00000 0.00444 0.00300 D81 -3.12380 0.00009 -0.00303 0.00000 -0.00303 -3.12683 D82 0.02337 -0.00014 -0.00596 0.00000 -0.00596 0.01742 D83 -3.12882 0.00009 0.00254 0.00000 0.00254 -3.12628 D84 3.13115 0.00047 0.01621 0.00000 0.01621 -3.13582 D85 -0.02104 0.00069 0.02471 0.00000 0.02471 0.00367 D86 0.00064 -0.00014 -0.00372 0.00000 -0.00372 -0.00308 D87 3.08358 0.00162 0.05258 0.00000 0.05258 3.13616 D88 -3.13057 -0.00036 -0.01205 0.00000 -0.01205 3.14057 D89 -0.04763 0.00139 0.04426 0.00000 0.04426 -0.00337 D90 -0.02426 0.00045 0.01340 0.00000 0.01340 -0.01087 D91 3.11291 0.00061 0.02006 0.00000 0.02006 3.13297 D92 -3.10660 -0.00146 -0.04351 0.00000 -0.04351 3.13308 D93 0.03057 -0.00130 -0.03684 0.00000 -0.03684 -0.00627 D94 0.02449 -0.00054 -0.01369 0.00000 -0.01369 0.01080 D95 -3.13612 -0.00035 -0.00636 0.00000 -0.00636 3.14071 D96 -3.11265 -0.00070 -0.02043 0.00000 -0.02043 -3.13308 D97 0.00992 -0.00050 -0.01310 0.00000 -0.01310 -0.00318 D98 3.11290 -0.00017 0.00943 0.00000 0.00943 3.12232 D99 -0.04056 0.00032 0.01537 0.00000 0.01537 -0.02519 D100 -0.04490 0.00161 0.04822 0.00000 0.04822 0.00332 D101 3.08483 0.00210 0.05416 0.00000 0.05416 3.13899 D102 -1.99195 -0.00169 -0.06362 0.00000 -0.06362 -2.05557 D103 2.13913 0.00163 -0.03303 0.00000 -0.03303 2.10610 D104 0.06611 0.00068 -0.02143 0.00000 -0.02143 0.04468 D105 1.16071 -0.00213 -0.06906 0.00000 -0.06906 1.09164 D106 -0.99140 0.00119 -0.03847 0.00000 -0.03847 -1.02987 D107 -3.06441 0.00025 -0.02688 0.00000 -0.02688 -3.09129 D108 2.99263 0.00125 0.09655 0.00000 0.09655 3.08919 D109 -1.15487 0.00096 0.06672 0.00000 0.06672 -1.08815 D110 0.88180 0.00052 0.06185 0.00000 0.06185 0.94365 D111 -1.21896 0.00152 0.08596 0.00000 0.08596 -1.13300 D112 0.91672 0.00123 0.05613 0.00000 0.05613 0.97285 D113 2.95340 0.00079 0.05125 0.00000 0.05125 3.00465 D114 0.94438 -0.00046 0.05774 0.00000 0.05774 1.00212 D115 3.08006 -0.00075 0.02791 0.00000 0.02791 3.10797 D116 -1.16645 -0.00119 0.02303 0.00000 0.02303 -1.14342 D117 3.00737 0.00122 0.01948 0.00000 0.01948 3.02685 D118 0.91946 -0.00239 0.00032 0.00000 0.00032 0.91977 D119 -1.22990 0.00047 0.01723 0.00000 0.01723 -1.21267 D120 -1.14790 -0.00209 -0.05746 0.00000 -0.05746 -1.20537 D121 3.00415 -0.00312 -0.04920 0.00000 -0.04920 2.95495 D122 0.91048 -0.00065 -0.02083 0.00000 -0.02083 0.88965 D123 2.95333 0.00144 0.00618 0.00000 0.00618 2.95952 D124 0.82220 0.00041 0.01445 0.00000 0.01445 0.83665 D125 -1.27147 0.00289 0.04282 0.00000 0.04282 -1.22865 D126 0.96039 -0.00014 -0.01241 0.00000 -0.01241 0.94798 D127 -1.17074 -0.00117 -0.00415 0.00000 -0.00415 -1.17489 D128 3.01878 0.00130 0.02422 0.00000 0.02422 3.04299 D129 3.13003 -0.00030 0.01508 0.00000 0.01508 -3.13807 D130 -1.08308 0.00178 0.01952 0.00000 0.01952 -1.06357 D131 0.97752 0.00038 0.02290 0.00000 0.02290 1.00042 D132 -1.05809 -0.00281 0.00102 0.00000 0.00102 -1.05707 D133 1.01198 -0.00073 0.00546 0.00000 0.00546 1.01743 D134 3.07258 -0.00213 0.00884 0.00000 0.00884 3.08142 D135 1.03820 -0.00097 -0.00315 0.00000 -0.00315 1.03505 D136 3.10827 0.00112 0.00128 0.00000 0.00128 3.10955 D137 -1.11432 -0.00028 0.00467 0.00000 0.00467 -1.10965 D138 -3.10452 0.00119 -0.02177 0.00000 -0.02177 -3.12630 D139 1.03370 -0.00013 -0.02116 0.00000 -0.02116 1.01253 D140 -1.01984 -0.00210 -0.04262 0.00000 -0.04262 -1.06246 D141 -2.76604 -0.00096 -0.04732 0.00000 -0.04732 -2.81335 D142 0.37267 -0.00038 -0.03368 0.00000 -0.03368 0.33899 D143 1.41794 -0.00103 -0.03801 0.00000 -0.03801 1.37993 D144 -1.72655 -0.00045 -0.02437 0.00000 -0.02437 -1.75092 D145 -0.59345 0.00067 -0.03749 0.00000 -0.03749 -0.63094 D146 2.54525 0.00126 -0.02386 0.00000 -0.02386 2.52139 D147 -3.05675 -0.00104 -0.05103 0.00000 -0.05103 -3.10777 D148 0.08772 -0.00167 -0.06424 0.00000 -0.06424 0.02348 Item Value Threshold Converged? Maximum Force 0.019461 0.000450 NO RMS Force 0.003444 0.000300 NO Maximum Displacement 0.482293 0.001800 NO RMS Displacement 0.138411 0.001200 NO Predicted change in Energy=-6.800678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166872 -3.210946 -0.393001 2 6 0 -0.343798 -4.187518 0.783170 3 1 0 -0.073764 -3.717526 1.735601 4 1 0 -1.382306 -4.523540 0.852389 5 1 0 0.298334 -5.064560 0.643743 6 6 0 -0.495683 -3.893071 -1.735880 7 1 0 -0.320717 -3.221171 -2.584206 8 1 0 0.128069 -4.783663 -1.873380 9 1 0 -1.546562 -4.199063 -1.759562 10 6 0 -1.032200 -1.971580 -0.212497 11 6 0 -0.516501 -0.658883 -0.286095 12 6 0 -1.455813 0.382843 -0.078010 13 7 0 -2.737761 0.120402 0.212365 14 6 0 -3.118827 -1.160262 0.224439 15 7 0 -2.329536 -2.215095 0.017420 16 7 0 -4.464909 -1.424503 0.514461 17 6 0 -4.881989 -2.827726 0.668193 18 1 0 -4.228088 -3.296907 1.404872 19 1 0 -5.911706 -2.841252 1.019584 20 1 0 -4.804896 -3.383307 -0.271983 21 16 0 -5.680961 -0.316210 -0.047994 22 6 0 -5.574395 1.046417 1.121242 23 1 0 -6.355860 1.753373 0.831780 24 1 0 -5.762390 0.655096 2.122189 25 1 0 -4.583165 1.487960 1.035697 26 8 0 -5.334991 0.168914 -1.382749 27 8 0 -6.951432 -1.008359 0.183478 28 6 0 -1.125138 1.835327 -0.150849 29 6 0 -1.598876 2.699020 0.848523 30 6 0 -1.350316 4.068621 0.793160 31 6 0 -0.637053 4.570958 -0.288891 32 6 0 -0.166616 3.748352 -1.306080 33 6 0 -0.408928 2.379705 -1.227181 34 1 0 -0.045710 1.731964 -2.017361 35 1 0 0.379183 4.180919 -2.137587 36 9 0 -0.396506 5.896056 -0.355351 37 1 0 -1.699575 4.743913 1.567243 38 1 0 -2.158715 2.287142 1.682222 39 6 0 0.926739 -0.433544 -0.539034 40 6 0 1.744677 0.325525 0.198455 41 6 0 3.210934 0.504971 -0.085269 42 6 0 4.059159 -0.029575 1.085008 43 6 0 5.578874 0.027443 0.893202 44 6 0 6.079759 -0.958827 -0.179271 45 6 0 7.580228 -0.898496 -0.357570 46 8 0 7.980519 -1.430142 -1.530059 47 1 0 8.955732 -1.375904 -1.542492 48 8 0 8.369546 -0.440320 0.448886 49 1 0 5.826128 -1.981924 0.130959 50 1 0 5.605160 -0.795690 -1.152973 51 8 0 6.155855 -0.266109 2.152788 52 1 0 7.120710 -0.212888 2.021419 53 1 0 5.871943 1.047383 0.580731 54 1 0 3.823566 0.555405 1.981530 55 1 0 3.774251 -1.068403 1.294799 56 8 0 3.407551 1.908425 -0.289651 57 1 0 4.359770 2.073378 -0.371883 58 1 0 3.458397 -0.048489 -1.007339 59 1 0 1.369613 0.869786 1.063704 60 1 0 1.349777 -0.957155 -1.397514 61 1 0 0.881613 -2.897447 -0.411962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687767 0.0544961 0.0438152 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4815560539 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002055 0.000228 -0.002787 Ang= -0.40 deg. 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(RB3LYP) = -1968.75634618 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004174 -0.000001026 -0.000011305 2 6 0.000000486 0.000000780 0.000002570 3 1 -0.000002022 0.000000554 0.000001030 4 1 0.000000048 0.000002418 -0.000001738 5 1 -0.000001094 0.000002909 0.000001638 6 6 0.000003217 0.000002890 0.000002736 7 1 0.000001266 0.000000478 0.000000354 8 1 0.000000625 0.000002942 -0.000000407 9 1 0.000001551 0.000002775 0.000000665 10 6 -0.000005566 0.000010150 0.000005681 11 6 0.000002247 0.000004599 -0.000002153 12 6 -0.000007648 -0.000009405 -0.000002854 13 7 0.000003036 0.000004943 0.000008195 14 6 0.000004174 0.000000250 -0.000009252 15 7 -0.000008187 -0.000006371 -0.000001062 16 7 0.000008284 0.000001490 0.000001721 17 6 0.000000034 0.000006297 -0.000001195 18 1 0.000000951 0.000003320 -0.000002372 19 1 0.000002683 0.000002117 -0.000000735 20 1 -0.000000079 -0.000000527 0.000000827 21 16 0.000009217 0.000002807 0.000027272 22 6 0.000001046 0.000003821 -0.000002992 23 1 0.000000968 -0.000001264 -0.000001905 24 1 -0.000000346 -0.000001729 -0.000001204 25 1 0.000000844 -0.000002293 -0.000000668 26 8 0.000007516 -0.000004003 -0.000001377 27 8 -0.000012175 -0.000004849 -0.000027337 28 6 0.000001285 -0.000002496 -0.000002527 29 6 0.000001840 -0.000001976 -0.000001618 30 6 0.000000858 -0.000001794 0.000001359 31 6 -0.000002695 -0.000005835 -0.000001933 32 6 0.000001093 0.000000607 -0.000003198 33 6 -0.000000790 -0.000000231 -0.000000286 34 1 0.000002006 0.000000105 -0.000000572 35 1 0.000000932 -0.000001427 -0.000001482 36 9 0.000001224 -0.000001429 -0.000001444 37 1 0.000000295 -0.000002306 -0.000001111 38 1 0.000000049 -0.000000672 -0.000001049 39 6 0.000002351 -0.000002433 -0.000004496 40 6 -0.000001921 -0.000001372 0.000011417 41 6 0.000003033 0.000004579 -0.000006541 42 6 -0.000000579 0.000001505 0.000004629 43 6 -0.000001301 -0.000002519 0.000002365 44 6 -0.000004010 0.000002812 0.000003260 45 6 -0.000001679 -0.000002442 0.000002386 46 8 -0.000000402 -0.000000277 0.000003330 47 1 -0.000002460 0.000001140 0.000000270 48 8 -0.000001909 0.000001438 0.000004575 49 1 -0.000000801 -0.000000373 0.000001444 50 1 0.000000445 0.000001318 -0.000000033 51 8 -0.000001940 0.000001389 0.000000705 52 1 -0.000001069 -0.000000571 0.000001857 53 1 -0.000000105 -0.000002644 0.000000574 54 1 -0.000001412 -0.000002707 0.000000469 55 1 -0.000000986 0.000001180 0.000001516 56 8 -0.000003404 -0.000002053 0.000002491 57 1 0.000000916 0.000000554 0.000000402 58 1 -0.000002297 -0.000001450 0.000002427 59 1 -0.000000364 -0.000002000 -0.000002578 60 1 -0.000000741 -0.000001074 -0.000003232 61 1 -0.000000711 -0.000000618 0.000002489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027337 RMS 0.000004372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029139 RMS 0.000002545 Search for a local minimum. Step number 52 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 49 51 52 ITU= 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 ITU= 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00004 0.00146 0.00219 0.00229 0.00257 Eigenvalues --- 0.00260 0.00264 0.00298 0.00455 0.00480 Eigenvalues --- 0.00495 0.00548 0.00699 0.00807 0.01049 Eigenvalues --- 0.01276 0.01349 0.01425 0.01535 0.01561 Eigenvalues --- 0.01693 0.01757 0.01764 0.01765 0.01768 Eigenvalues --- 0.01771 0.01784 0.01814 0.01877 0.01926 Eigenvalues --- 0.02147 0.02380 0.02535 0.02940 0.03257 Eigenvalues --- 0.03310 0.03601 0.03860 0.04196 0.04251 Eigenvalues --- 0.04482 0.04555 0.04693 0.04991 0.05013 Eigenvalues --- 0.05077 0.05207 0.05353 0.05421 0.05463 Eigenvalues --- 0.05541 0.05655 0.06003 0.06161 0.06419 Eigenvalues --- 0.07066 0.07311 0.07472 0.07779 0.08807 Eigenvalues --- 0.09022 0.09249 0.09883 0.12406 0.12848 Eigenvalues --- 0.14394 0.14688 0.15008 0.15459 0.15695 Eigenvalues --- 0.15824 0.15873 0.15927 0.15967 0.15989 Eigenvalues --- 0.15994 0.16001 0.16009 0.16014 0.16026 Eigenvalues --- 0.16052 0.16132 0.16180 0.16251 0.16460 Eigenvalues --- 0.16675 0.16915 0.17107 0.17325 0.17696 Eigenvalues --- 0.18159 0.18698 0.19623 0.20193 0.20591 Eigenvalues --- 0.21859 0.22128 0.22820 0.23026 0.23195 Eigenvalues --- 0.23797 0.24166 0.24254 0.24478 0.24987 Eigenvalues --- 0.25033 0.25266 0.25813 0.25973 0.25988 Eigenvalues --- 0.26427 0.26940 0.27416 0.27886 0.28088 Eigenvalues --- 0.28271 0.28465 0.28535 0.28627 0.28844 Eigenvalues --- 0.29138 0.29186 0.30074 0.30368 0.31540 Eigenvalues --- 0.32429 0.32638 0.33160 0.33774 0.33975 Eigenvalues --- 0.34245 0.34531 0.34658 0.34679 0.34719 Eigenvalues --- 0.34748 0.34786 0.34797 0.34800 0.34803 Eigenvalues --- 0.34811 0.34812 0.34814 0.34815 0.34817 Eigenvalues --- 0.34817 0.34826 0.34832 0.34838 0.34874 Eigenvalues --- 0.34926 0.34939 0.35088 0.35422 0.35832 Eigenvalues --- 0.37304 0.38404 0.38674 0.39523 0.39890 Eigenvalues --- 0.40168 0.40798 0.41018 0.41622 0.41743 Eigenvalues --- 0.41928 0.42094 0.43763 0.44431 0.45288 Eigenvalues --- 0.48047 0.53536 0.54613 0.62046 0.64879 Eigenvalues --- 0.76494 3.84078 RFO step: Lambda=-4.12327585D-05 EMin=-4.04310760D-05 I= 1 Eig= -4.04D-05 Dot1= 2.86D-06 I= 1 Stepn= 4.98D-01 RXN= 4.98D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.86D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.98D-01 in eigenvector direction(s). Step.Grad= 1.01D-06. Quartic linear search produced a step of -0.00074. Iteration 1 RMS(Cart)= 0.10554878 RMS(Int)= 0.00564384 Iteration 2 RMS(Cart)= 0.01192354 RMS(Int)= 0.00004780 Iteration 3 RMS(Cart)= 0.00012013 RMS(Int)= 0.00001633 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90820 0.00000 0.00000 0.00439 0.00439 2.91259 R2 2.91333 0.00000 0.00000 -0.00437 -0.00437 2.90896 R3 2.87673 0.00000 0.00000 -0.00065 -0.00065 2.87608 R4 2.06833 0.00000 0.00000 -0.00090 -0.00090 2.06743 R5 2.07090 0.00000 0.00000 0.00023 0.00023 2.07113 R6 2.06681 0.00000 0.00000 0.00138 0.00138 2.06819 R7 2.07093 0.00000 0.00000 -0.00002 -0.00002 2.07091 R8 2.07157 0.00000 0.00000 -0.00037 -0.00037 2.07120 R9 2.07106 0.00000 0.00000 -0.00022 -0.00022 2.07085 R10 2.06883 0.00000 0.00000 -0.00120 -0.00120 2.06763 R11 2.66882 0.00000 0.00000 -0.00196 -0.00195 2.66688 R12 2.53198 0.00000 0.00000 0.00154 0.00154 2.53353 R13 2.67968 0.00000 0.00000 0.00177 0.00177 2.68146 R14 2.80145 0.00000 0.00000 0.00229 0.00229 2.80374 R15 2.53293 0.00001 0.00000 -0.00067 -0.00068 2.53225 R16 2.81839 0.00000 0.00000 -0.00043 -0.00043 2.81796 R17 2.52507 0.00000 0.00000 0.00072 0.00071 2.52578 R18 2.52015 0.00001 0.00000 -0.00140 -0.00140 2.51875 R19 2.64958 0.00001 0.00000 0.00045 0.00045 2.65002 R20 2.78157 0.00000 0.00000 -0.00023 -0.00023 2.78135 R21 3.28587 -0.00001 0.00000 0.00064 0.00064 3.28651 R22 2.06181 0.00000 0.00000 0.00002 0.00002 2.06183 R23 2.05622 0.00000 0.00000 -0.00004 -0.00004 2.05618 R24 2.06883 0.00000 0.00000 0.00006 0.00006 2.06889 R25 3.39900 0.00000 0.00000 0.00002 0.00002 3.39901 R26 2.76224 -0.00001 0.00000 -0.00026 -0.00026 2.76198 R27 2.76878 -0.00003 0.00000 -0.00048 -0.00048 2.76830 R28 2.06514 0.00000 0.00000 0.00001 0.00001 2.06514 R29 2.06177 0.00000 0.00000 -0.00001 -0.00001 2.06176 R30 2.05695 0.00000 0.00000 -0.00005 -0.00005 2.05690 R31 2.65178 0.00000 0.00000 0.00066 0.00066 2.65243 R32 2.65087 0.00000 0.00000 -0.00018 -0.00018 2.65069 R33 2.63253 0.00000 0.00000 -0.00034 -0.00034 2.63219 R34 2.05113 0.00000 0.00000 -0.00007 -0.00007 2.05107 R35 2.62660 0.00000 0.00000 0.00023 0.00023 2.62683 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62710 0.00000 0.00000 -0.00017 -0.00017 2.62694 R38 2.54809 0.00000 0.00000 -0.00016 -0.00016 2.54793 R39 2.63082 0.00000 0.00000 0.00011 0.00011 2.63093 R40 2.04965 0.00000 0.00000 -0.00001 -0.00001 2.04964 R41 2.04918 0.00000 0.00000 -0.00003 -0.00003 2.04915 R42 2.52764 -0.00001 0.00000 -0.00042 -0.00042 2.52722 R43 2.06155 0.00000 0.00000 -0.00029 -0.00029 2.06126 R44 2.84252 0.00000 0.00000 -0.00040 -0.00040 2.84212 R45 2.05759 0.00000 0.00000 0.00016 0.00016 2.05775 R46 2.91212 0.00000 0.00000 -0.00055 -0.00055 2.91158 R47 2.70575 0.00000 0.00000 0.00082 0.00082 2.70657 R48 2.08536 0.00000 0.00000 -0.00004 -0.00004 2.08532 R49 2.89663 0.00000 0.00000 -0.00036 -0.00036 2.89627 R50 2.07135 0.00000 0.00000 0.00001 0.00001 2.07135 R51 2.07384 0.00000 0.00000 0.00004 0.00004 2.07387 R52 2.91153 0.00000 0.00000 -0.00052 -0.00052 2.91102 R53 2.67624 0.00000 0.00000 0.00044 0.00044 2.67668 R54 2.09052 0.00000 0.00000 -0.00002 -0.00002 2.09051 R55 2.85770 0.00000 0.00000 0.00023 0.00023 2.85793 R56 2.07638 0.00000 0.00000 -0.00004 -0.00004 2.07633 R57 2.07005 0.00000 0.00000 0.00022 0.00022 2.07027 R58 2.54771 0.00000 0.00000 0.00020 0.00020 2.54790 R59 2.30153 0.00000 0.00000 -0.00001 -0.00001 2.30152 R60 1.84588 0.00000 0.00000 0.00011 0.00011 1.84599 R61 1.84288 0.00000 0.00000 -0.00007 -0.00007 1.84281 R62 1.83283 0.00000 0.00000 0.00010 0.00010 1.83293 A1 1.93952 0.00000 0.00000 0.00222 0.00230 1.94182 A2 1.93977 0.00000 0.00000 -0.01889 -0.01890 1.92087 A3 1.88087 0.00000 0.00000 -0.00325 -0.00327 1.87760 A4 1.92013 0.00000 0.00000 0.01368 0.01366 1.93379 A5 1.89226 0.00000 0.00000 0.00204 0.00199 1.89425 A6 1.88956 0.00000 0.00000 0.00437 0.00425 1.89381 A7 1.94309 0.00000 0.00000 0.00075 0.00075 1.94384 A8 1.93103 0.00000 0.00000 -0.00367 -0.00367 1.92736 A9 1.92117 0.00000 0.00000 0.00238 0.00238 1.92354 A10 1.88676 0.00000 0.00000 0.00203 0.00203 1.88879 A11 1.88538 0.00000 0.00000 -0.00021 -0.00022 1.88516 A12 1.89499 0.00000 0.00000 -0.00126 -0.00126 1.89373 A13 1.94856 0.00000 0.00000 -0.00296 -0.00296 1.94560 A14 1.92564 0.00000 0.00000 -0.00216 -0.00217 1.92347 A15 1.92542 0.00000 0.00000 0.00316 0.00316 1.92858 A16 1.88614 0.00000 0.00000 0.00054 0.00053 1.88667 A17 1.88365 0.00000 0.00000 -0.00026 -0.00025 1.88340 A18 1.89281 0.00000 0.00000 0.00180 0.00180 1.89461 A19 2.14479 0.00000 0.00000 0.00725 0.00715 2.15193 A20 2.00730 -0.00001 0.00000 -0.00742 -0.00752 1.99978 A21 2.13109 0.00000 0.00000 0.00028 0.00023 2.13132 A22 2.01895 0.00000 0.00000 -0.00015 -0.00013 2.01882 A23 2.10095 0.00000 0.00000 0.00424 0.00422 2.10517 A24 2.16308 0.00000 0.00000 -0.00415 -0.00417 2.15891 A25 2.11939 0.00000 0.00000 -0.00020 -0.00020 2.11919 A26 2.16689 0.00000 0.00000 -0.00027 -0.00027 2.16662 A27 1.99689 0.00000 0.00000 0.00047 0.00047 1.99736 A28 2.05146 0.00000 0.00000 0.00042 0.00040 2.05187 A29 2.19925 0.00000 0.00000 -0.00032 -0.00032 2.19893 A30 2.04461 0.00000 0.00000 -0.00056 -0.00056 2.04406 A31 2.03896 0.00000 0.00000 0.00081 0.00080 2.03976 A32 2.04423 0.00000 0.00000 0.00024 0.00027 2.04450 A33 2.06383 0.00001 0.00000 -0.00021 -0.00022 2.06361 A34 2.07646 0.00000 0.00000 -0.00065 -0.00065 2.07581 A35 2.03001 0.00000 0.00000 -0.00096 -0.00097 2.02905 A36 1.88667 0.00000 0.00000 0.00029 0.00029 1.88696 A37 1.88991 0.00000 0.00000 -0.00010 -0.00010 1.88981 A38 1.95427 0.00000 0.00000 -0.00002 -0.00002 1.95425 A39 1.92173 0.00000 0.00000 0.00011 0.00011 1.92183 A40 1.89590 0.00000 0.00000 -0.00006 -0.00006 1.89584 A41 1.91523 0.00000 0.00000 -0.00020 -0.00020 1.91503 A42 1.80406 0.00000 0.00000 -0.00042 -0.00042 1.80365 A43 1.91919 0.00000 0.00000 0.00005 0.00005 1.91924 A44 1.82784 0.00000 0.00000 -0.00049 -0.00049 1.82734 A45 1.90513 0.00000 0.00000 0.00065 0.00065 1.90578 A46 1.88237 0.00000 0.00000 -0.00008 -0.00008 1.88229 A47 2.10166 0.00000 0.00000 0.00015 0.00015 2.10181 A48 1.84994 0.00000 0.00000 0.00012 0.00012 1.85006 A49 1.89067 0.00000 0.00000 -0.00005 -0.00005 1.89063 A50 1.88617 0.00000 0.00000 -0.00006 -0.00006 1.88611 A51 1.93030 0.00000 0.00000 -0.00017 -0.00017 1.93013 A52 1.94761 0.00000 0.00000 -0.00009 -0.00009 1.94752 A53 1.95466 0.00000 0.00000 0.00024 0.00024 1.95490 A54 2.08264 0.00000 0.00000 -0.00129 -0.00129 2.08135 A55 2.12776 0.00000 0.00000 0.00211 0.00211 2.12987 A56 2.07140 0.00000 0.00000 -0.00069 -0.00070 2.07071 A57 2.11365 0.00000 0.00000 0.00052 0.00052 2.11417 A58 2.08012 0.00000 0.00000 -0.00055 -0.00055 2.07957 A59 2.08935 0.00000 0.00000 0.00002 0.00002 2.08937 A60 2.06897 0.00000 0.00000 -0.00006 -0.00006 2.06891 A61 2.12483 0.00000 0.00000 -0.00016 -0.00016 2.12467 A62 2.08939 0.00000 0.00000 0.00022 0.00022 2.08961 A63 2.12870 0.00000 0.00000 -0.00030 -0.00030 2.12839 A64 2.07725 0.00000 0.00000 0.00018 0.00018 2.07743 A65 2.07723 0.00000 0.00000 0.00012 0.00012 2.07736 A66 2.07299 0.00000 0.00000 0.00028 0.00028 2.07328 A67 2.08890 0.00000 0.00000 0.00015 0.00015 2.08904 A68 2.12129 0.00000 0.00000 -0.00043 -0.00043 2.12086 A69 2.11048 0.00000 0.00000 0.00025 0.00025 2.11073 A70 2.09246 0.00000 0.00000 0.00062 0.00062 2.09308 A71 2.08019 0.00000 0.00000 -0.00088 -0.00088 2.07931 A72 2.19878 0.00000 0.00000 -0.00485 -0.00485 2.19393 A73 2.02509 0.00000 0.00000 0.00301 0.00301 2.02810 A74 2.05911 -0.00001 0.00000 0.00193 0.00193 2.06104 A75 2.16493 0.00000 0.00000 0.00102 0.00102 2.16595 A76 2.10734 0.00000 0.00000 -0.00190 -0.00190 2.10544 A77 2.01090 0.00000 0.00000 0.00086 0.00086 2.01176 A78 1.93042 -0.00001 0.00000 0.00059 0.00059 1.93100 A79 1.85221 0.00000 0.00000 -0.00074 -0.00074 1.85147 A80 1.89269 0.00000 0.00000 -0.00044 -0.00044 1.89225 A81 1.95284 0.00000 0.00000 -0.00002 -0.00002 1.95282 A82 1.91467 0.00000 0.00000 0.00099 0.00099 1.91566 A83 1.91935 0.00000 0.00000 -0.00045 -0.00045 1.91889 A84 2.02393 0.00000 0.00000 -0.00001 -0.00001 2.02392 A85 1.89410 0.00000 0.00000 -0.00007 -0.00007 1.89403 A86 1.90777 0.00000 0.00000 0.00016 0.00016 1.90793 A87 1.87087 0.00000 0.00000 0.00033 0.00033 1.87120 A88 1.89286 0.00000 0.00000 -0.00043 -0.00043 1.89243 A89 1.86819 0.00000 0.00000 0.00003 0.00004 1.86823 A90 1.96666 0.00000 0.00000 -0.00032 -0.00032 1.96634 A91 1.85972 0.00000 0.00000 0.00011 0.00011 1.85983 A92 1.90953 0.00000 0.00000 0.00040 0.00040 1.90993 A93 1.93261 0.00000 0.00000 0.00023 0.00023 1.93283 A94 1.88331 0.00000 0.00000 -0.00047 -0.00047 1.88284 A95 1.91176 0.00000 0.00000 0.00008 0.00008 1.91185 A96 1.95962 0.00000 0.00000 0.00026 0.00026 1.95989 A97 1.90125 0.00000 0.00000 0.00116 0.00116 1.90241 A98 1.96336 0.00000 0.00000 -0.00031 -0.00031 1.96304 A99 1.87494 0.00000 0.00000 0.00017 0.00017 1.87510 A100 1.89562 0.00000 0.00000 -0.00045 -0.00045 1.89517 A101 1.86463 0.00000 0.00000 -0.00086 -0.00086 1.86378 A102 1.96212 0.00000 0.00000 -0.00031 -0.00031 1.96180 A103 2.18951 0.00000 0.00000 0.00036 0.00036 2.18986 A104 2.13151 0.00000 0.00000 -0.00004 -0.00004 2.13147 A105 1.86043 0.00000 0.00000 0.00032 0.00032 1.86075 A106 1.84623 0.00000 0.00000 0.00016 0.00016 1.84639 A107 1.88980 0.00000 0.00000 0.00019 0.00019 1.88999 D1 3.10331 0.00000 0.00000 -0.01868 -0.01869 3.08463 D2 -1.08137 0.00000 0.00000 -0.01808 -0.01809 -1.09946 D3 1.01310 0.00000 0.00000 -0.02046 -0.02047 0.99263 D4 -1.03528 0.00000 0.00000 -0.01292 -0.01294 -1.04822 D5 1.06322 0.00000 0.00000 -0.01233 -0.01234 1.05088 D6 -3.12549 0.00000 0.00000 -0.01470 -0.01472 -3.14021 D7 1.03244 0.00000 0.00000 -0.02044 -0.02041 1.01203 D8 3.13095 0.00000 0.00000 -0.01985 -0.01982 3.11113 D9 -1.05777 0.00000 0.00000 -0.02223 -0.02220 -1.07997 D10 -3.08819 0.00000 0.00000 -0.00436 -0.00436 -3.09255 D11 -0.99048 0.00000 0.00000 -0.00709 -0.00708 -0.99756 D12 1.10056 0.00000 0.00000 -0.00421 -0.00421 1.09636 D13 1.03913 0.00000 0.00000 0.00857 0.00857 1.04771 D14 3.13684 0.00000 0.00000 0.00584 0.00585 -3.14049 D15 -1.05530 0.00000 0.00000 0.00872 0.00872 -1.04657 D16 -1.02419 0.00000 0.00000 -0.00577 -0.00577 -1.02996 D17 1.07352 0.00000 0.00000 -0.00850 -0.00850 1.06502 D18 -3.11862 0.00000 0.00000 -0.00562 -0.00563 -3.12424 D19 2.22369 0.00000 0.00000 -0.21341 -0.21337 2.01032 D20 -0.92267 0.00000 0.00000 -0.18968 -0.18967 -1.11234 D21 -1.90378 -0.00001 0.00000 -0.21401 -0.21406 -2.11783 D22 1.23304 0.00000 0.00000 -0.19029 -0.19035 1.04269 D23 0.16121 0.00000 0.00000 -0.20115 -0.20111 -0.03990 D24 -2.98515 0.00000 0.00000 -0.17742 -0.17740 3.12063 D25 -3.12838 0.00000 0.00000 0.02430 0.02437 -3.10400 D26 -0.00780 0.00000 0.00000 0.02057 0.02062 0.01282 D27 0.01832 0.00000 0.00000 -0.00106 -0.00106 0.01726 D28 3.13890 0.00000 0.00000 -0.00479 -0.00481 3.13409 D29 3.10524 0.00000 0.00000 -0.01893 -0.01882 3.08642 D30 -0.04108 0.00000 0.00000 0.00460 0.00459 -0.03649 D31 0.03663 0.00000 0.00000 -0.00317 -0.00316 0.03348 D32 -3.11074 0.00000 0.00000 -0.00445 -0.00444 -3.11518 D33 -3.08310 0.00000 0.00000 0.00059 0.00061 -3.08250 D34 0.05271 0.00000 0.00000 -0.00068 -0.00068 0.05203 D35 -2.22522 0.00000 0.00000 0.03128 0.03129 -2.19394 D36 0.89417 0.00000 0.00000 0.03691 0.03691 0.93108 D37 0.89354 0.00000 0.00000 0.02729 0.02729 0.92083 D38 -2.27025 0.00000 0.00000 0.03291 0.03291 -2.23734 D39 -0.06492 0.00000 0.00000 0.00353 0.00352 -0.06141 D40 3.08192 0.00000 0.00000 0.00468 0.00469 3.08661 D41 -2.34675 0.00000 0.00000 -0.00422 -0.00422 -2.35096 D42 0.85216 0.00000 0.00000 -0.00681 -0.00681 0.84535 D43 0.78943 0.00000 0.00000 -0.00542 -0.00542 0.78401 D44 -2.29485 0.00000 0.00000 -0.00801 -0.00801 -2.30286 D45 0.04218 0.00000 0.00000 0.00040 0.00038 0.04256 D46 -3.12947 0.00000 0.00000 -0.00253 -0.00253 -3.13200 D47 0.01092 0.00000 0.00000 -0.00445 -0.00443 0.00649 D48 -3.10071 0.00000 0.00000 -0.00152 -0.00150 -3.10221 D49 -3.03581 0.00000 0.00000 -0.00071 -0.00071 -3.03653 D50 0.61600 0.00000 0.00000 0.00340 0.00339 0.61939 D51 0.07854 0.00000 0.00000 -0.00338 -0.00337 0.07517 D52 -2.55284 0.00000 0.00000 0.00073 0.00073 -2.55210 D53 0.92832 0.00000 0.00000 0.00307 0.00307 0.93139 D54 3.00992 0.00000 0.00000 0.00331 0.00331 3.01323 D55 -1.15939 0.00000 0.00000 0.00297 0.00297 -1.15642 D56 -2.71009 0.00000 0.00000 -0.00084 -0.00084 -2.71093 D57 -0.62849 0.00000 0.00000 -0.00061 -0.00061 -0.62909 D58 1.48538 0.00000 0.00000 -0.00094 -0.00094 1.48444 D59 -1.36112 0.00000 0.00000 -0.00365 -0.00365 -1.36477 D60 0.67099 0.00000 0.00000 -0.00310 -0.00309 0.66790 D61 2.95254 0.00000 0.00000 -0.00322 -0.00322 2.94932 D62 2.28104 0.00000 0.00000 0.00017 0.00016 2.28120 D63 -1.97003 0.00000 0.00000 0.00072 0.00072 -1.96931 D64 0.31152 0.00000 0.00000 0.00060 0.00059 0.31211 D65 -3.09936 0.00000 0.00000 0.00197 0.00197 -3.09739 D66 -1.02736 0.00000 0.00000 0.00181 0.00181 -1.02556 D67 1.09387 0.00000 0.00000 0.00204 0.00204 1.09591 D68 1.14178 0.00000 0.00000 0.00184 0.00184 1.14362 D69 -3.06940 0.00000 0.00000 0.00168 0.00168 -3.06773 D70 -0.94817 0.00000 0.00000 0.00190 0.00190 -0.94626 D71 -1.16989 0.00000 0.00000 0.00121 0.00121 -1.16869 D72 0.90210 0.00000 0.00000 0.00105 0.00105 0.90315 D73 3.02334 0.00000 0.00000 0.00128 0.00128 3.02461 D74 -3.10353 0.00000 0.00000 -0.00212 -0.00212 -3.10565 D75 0.04964 0.00000 0.00000 -0.00097 -0.00097 0.04867 D76 -0.01739 0.00000 0.00000 0.00048 0.00048 -0.01692 D77 3.13579 0.00000 0.00000 0.00163 0.00162 3.13741 D78 3.08764 0.00000 0.00000 0.00164 0.00164 3.08928 D79 -0.04219 0.00000 0.00000 0.00218 0.00218 -0.04001 D80 0.00300 0.00000 0.00000 -0.00091 -0.00091 0.00208 D81 -3.12683 0.00000 0.00000 -0.00037 -0.00037 -3.12720 D82 0.01742 0.00000 0.00000 0.00007 0.00007 0.01749 D83 -3.12628 0.00000 0.00000 0.00024 0.00024 -3.12604 D84 -3.13582 0.00000 0.00000 -0.00109 -0.00109 -3.13691 D85 0.00367 0.00000 0.00000 -0.00092 -0.00092 0.00275 D86 -0.00308 0.00000 0.00000 -0.00020 -0.00020 -0.00328 D87 3.13616 0.00000 0.00000 -0.00125 -0.00125 3.13491 D88 3.14057 0.00000 0.00000 -0.00037 -0.00037 3.14020 D89 -0.00337 0.00000 0.00000 -0.00142 -0.00142 -0.00479 D90 -0.01087 0.00000 0.00000 -0.00022 -0.00022 -0.01109 D91 3.13297 0.00000 0.00000 0.00009 0.00009 3.13306 D92 3.13308 0.00000 0.00000 0.00083 0.00083 3.13391 D93 -0.00627 0.00000 0.00000 0.00114 0.00114 -0.00513 D94 0.01080 0.00000 0.00000 0.00079 0.00079 0.01159 D95 3.14071 0.00000 0.00000 0.00026 0.00026 3.14096 D96 -3.13308 0.00000 0.00000 0.00047 0.00047 -3.13261 D97 -0.00318 0.00000 0.00000 -0.00006 -0.00005 -0.00323 D98 3.12232 0.00000 0.00000 0.00673 0.00673 3.12906 D99 -0.02519 0.00000 0.00000 0.00327 0.00327 -0.02192 D100 0.00332 0.00000 0.00000 0.00100 0.00100 0.00433 D101 3.13899 0.00000 0.00000 -0.00246 -0.00246 3.13654 D102 -2.05557 0.00000 0.00000 -0.01718 -0.01718 -2.07275 D103 2.10610 0.00000 0.00000 -0.01703 -0.01703 2.08907 D104 0.04468 0.00000 0.00000 -0.01588 -0.01588 0.02880 D105 1.09164 0.00000 0.00000 -0.01388 -0.01388 1.07777 D106 -1.02987 0.00000 0.00000 -0.01373 -0.01373 -1.04359 D107 -3.09129 0.00000 0.00000 -0.01258 -0.01258 -3.10387 D108 3.08919 0.00000 0.00000 -0.00246 -0.00246 3.08673 D109 -1.08815 0.00000 0.00000 -0.00209 -0.00209 -1.09024 D110 0.94365 0.00000 0.00000 -0.00200 -0.00200 0.94165 D111 -1.13300 0.00000 0.00000 -0.00302 -0.00302 -1.13601 D112 0.97285 0.00000 0.00000 -0.00265 -0.00265 0.97020 D113 3.00465 0.00000 0.00000 -0.00256 -0.00256 3.00209 D114 1.00212 0.00000 0.00000 -0.00291 -0.00291 0.99921 D115 3.10797 0.00000 0.00000 -0.00255 -0.00255 3.10542 D116 -1.14342 0.00000 0.00000 -0.00246 -0.00246 -1.14587 D117 3.02685 0.00000 0.00000 0.00755 0.00755 3.03440 D118 0.91977 0.00000 0.00000 0.00732 0.00732 0.92709 D119 -1.21267 0.00000 0.00000 0.00639 0.00639 -1.20628 D120 -1.20537 0.00000 0.00000 0.00233 0.00233 -1.20304 D121 2.95495 0.00000 0.00000 0.00217 0.00217 2.95712 D122 0.88965 0.00000 0.00000 0.00180 0.00180 0.89145 D123 2.95952 0.00000 0.00000 0.00217 0.00217 2.96169 D124 0.83665 0.00000 0.00000 0.00202 0.00202 0.83867 D125 -1.22865 0.00000 0.00000 0.00165 0.00165 -1.22700 D126 0.94798 0.00000 0.00000 0.00218 0.00218 0.95016 D127 -1.17489 0.00000 0.00000 0.00203 0.00203 -1.17287 D128 3.04299 0.00000 0.00000 0.00165 0.00165 3.04465 D129 -3.13807 0.00000 0.00000 0.00160 0.00160 -3.13647 D130 -1.06357 0.00000 0.00000 0.00273 0.00273 -1.06084 D131 1.00042 0.00000 0.00000 0.00224 0.00224 1.00265 D132 -1.05707 0.00000 0.00000 0.00168 0.00168 -1.05539 D133 1.01743 0.00000 0.00000 0.00281 0.00281 1.02024 D134 3.08142 0.00000 0.00000 0.00231 0.00231 3.08373 D135 1.03505 0.00000 0.00000 0.00162 0.00162 1.03667 D136 3.10955 0.00000 0.00000 0.00276 0.00276 3.11231 D137 -1.10965 0.00000 0.00000 0.00226 0.00226 -1.10739 D138 -3.12630 0.00000 0.00000 0.00378 0.00378 -3.12252 D139 1.01253 0.00000 0.00000 0.00397 0.00397 1.01651 D140 -1.06246 0.00000 0.00000 0.00436 0.00436 -1.05810 D141 -2.81335 0.00000 0.00000 -0.00534 -0.00534 -2.81869 D142 0.33899 0.00000 0.00000 -0.00516 -0.00516 0.33383 D143 1.37993 0.00000 0.00000 -0.00704 -0.00704 1.37289 D144 -1.75092 0.00000 0.00000 -0.00686 -0.00686 -1.75777 D145 -0.63094 0.00000 0.00000 -0.00589 -0.00589 -0.63684 D146 2.52139 0.00000 0.00000 -0.00571 -0.00571 2.51568 D147 -3.10777 0.00000 0.00000 0.00141 0.00141 -3.10637 D148 0.02348 0.00000 0.00000 0.00124 0.00124 0.02472 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.730984 0.001800 NO RMS Displacement 0.111982 0.001200 NO Predicted change in Energy=-7.880537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.182137 -3.217433 -0.403629 2 6 0 -0.170582 -4.021642 0.911153 3 1 0 0.237798 -3.429448 1.738038 4 1 0 -1.185935 -4.329546 1.179575 5 1 0 0.447324 -4.919871 0.800128 6 6 0 -0.680261 -4.077142 -1.579378 7 1 0 -0.643104 -3.524036 -2.524882 8 1 0 -0.057318 -4.972602 -1.684112 9 1 0 -1.715321 -4.390570 -1.413346 10 6 0 -1.039511 -1.970001 -0.244980 11 6 0 -0.520374 -0.659420 -0.312084 12 6 0 -1.456589 0.384449 -0.094593 13 7 0 -2.738825 0.123810 0.194475 14 6 0 -3.123651 -1.156165 0.200410 15 7 0 -2.337408 -2.211412 -0.011275 16 7 0 -4.470124 -1.417431 0.492453 17 6 0 -4.891468 -2.820057 0.638667 18 1 0 -4.239344 -3.295379 1.373001 19 1 0 -5.921376 -2.832202 0.989482 20 1 0 -4.815890 -3.370878 -0.304463 21 16 0 -5.683651 -0.303774 -0.065893 22 6 0 -5.574614 1.052818 1.110127 23 1 0 -6.355560 1.762129 0.825041 24 1 0 -5.762300 0.656621 2.109209 25 1 0 -4.583031 1.493737 1.025833 26 8 0 -5.336095 0.186251 -1.398293 27 8 0 -6.955203 -0.994538 0.162151 28 6 0 -1.120323 1.836016 -0.154252 29 6 0 -1.596145 2.692178 0.851080 30 6 0 -1.341530 4.061026 0.811320 31 6 0 -0.619766 4.571402 -0.261448 32 6 0 -0.146883 3.756934 -1.283917 33 6 0 -0.395046 2.388485 -1.220213 34 1 0 -0.029243 1.748013 -2.015088 35 1 0 0.405709 4.195198 -2.107916 36 9 0 -0.374368 5.896156 -0.313838 37 1 0 -1.692406 4.729635 1.590460 38 1 0 -2.161698 2.273976 1.677701 39 6 0 0.923882 -0.430681 -0.563264 40 6 0 1.742999 0.299342 0.201339 41 6 0 3.207550 0.494818 -0.079473 42 6 0 4.061143 -0.062720 1.075693 43 6 0 5.579875 0.005802 0.881422 44 6 0 6.081484 -0.950546 -0.217103 45 6 0 7.581518 -0.881359 -0.396889 46 8 0 7.981008 -1.387365 -1.581058 47 1 0 8.956148 -1.330969 -1.594184 48 8 0 8.371150 -0.437505 0.417228 49 1 0 5.830995 -1.982433 0.065230 50 1 0 5.604737 -0.762860 -1.185452 51 8 0 6.161805 -0.317131 2.131767 52 1 0 7.125932 -0.252955 2.000234 53 1 0 5.868058 1.034398 0.593794 54 1 0 3.824911 0.499966 1.986211 55 1 0 3.782002 -1.107625 1.261822 56 8 0 3.394259 1.904680 -0.249143 57 1 0 4.344760 2.077640 -0.335302 58 1 0 3.456523 -0.033243 -1.015896 59 1 0 1.367706 0.808545 1.087681 60 1 0 1.342787 -0.919002 -1.444084 61 1 0 0.846552 -2.907778 -0.610599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1692076 0.0544874 0.0437984 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3613.1309978598 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001390 -0.000976 0.000593 Ang= 0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75630299 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181497 -0.000285587 -0.000421707 2 6 -0.000117101 0.000014756 0.000038700 3 1 0.000052056 0.000113838 0.000017205 4 1 -0.000068592 -0.000058962 0.000049687 5 1 -0.000043309 -0.000004420 0.000063306 6 6 -0.000046949 0.000063474 0.000085877 7 1 -0.000070662 -0.000017503 -0.000013129 8 1 -0.000081376 0.000011004 -0.000008563 9 1 -0.000007133 -0.000115384 -0.000121144 10 6 -0.000030606 0.000332568 0.000711852 11 6 -0.000114550 0.000041645 -0.000422591 12 6 -0.000359505 0.000008064 0.000280824 13 7 0.000122761 0.000121658 0.000011024 14 6 0.000404710 -0.000213193 -0.000197453 15 7 0.000201320 0.000010133 -0.000213608 16 7 -0.000115839 0.000154694 -0.000127869 17 6 -0.000054413 -0.000013775 0.000053601 18 1 -0.000019364 0.000003758 -0.000006840 19 1 0.000007407 -0.000034127 0.000010676 20 1 0.000010186 -0.000015059 0.000011004 21 16 -0.000081414 -0.000314301 -0.000007029 22 6 -0.000021600 0.000076756 -0.000024627 23 1 -0.000007978 0.000004706 -0.000009423 24 1 -0.000022397 -0.000012007 -0.000006578 25 1 -0.000001925 -0.000033817 -0.000016560 26 8 -0.000037237 0.000097468 -0.000096531 27 8 0.000185034 0.000162414 0.000162124 28 6 0.000256920 -0.000097313 -0.000235404 29 6 -0.000146315 -0.000065426 0.000127164 30 6 -0.000043307 0.000042087 -0.000069758 31 6 0.000058893 0.000063129 0.000136626 32 6 -0.000040779 -0.000005563 0.000012382 33 6 -0.000061878 0.000022195 0.000021617 34 1 0.000004590 -0.000013221 0.000059524 35 1 0.000015148 0.000001489 -0.000018683 36 9 0.000003106 -0.000047032 -0.000057851 37 1 -0.000004759 0.000012677 -0.000013327 38 1 0.000029013 0.000029218 -0.000003967 39 6 0.000544839 0.000005160 0.000236740 40 6 0.000052757 -0.000016608 0.000161783 41 6 -0.000004976 0.000149113 -0.000169584 42 6 -0.000012019 -0.000000561 0.000032055 43 6 -0.000029972 -0.000079895 -0.000080787 44 6 -0.000190590 0.000036006 -0.000007209 45 6 -0.000046738 -0.000053751 0.000010472 46 8 -0.000010430 -0.000037169 0.000017005 47 1 0.000076827 0.000045294 -0.000003086 48 8 0.000013824 0.000054568 0.000037597 49 1 0.000028883 -0.000060269 -0.000006446 50 1 0.000001260 -0.000066884 -0.000029177 51 8 0.000023119 0.000110351 -0.000014708 52 1 -0.000030999 0.000028897 0.000044199 53 1 0.000081450 -0.000003620 0.000026988 54 1 -0.000006906 0.000008720 -0.000001851 55 1 0.000001996 -0.000000419 0.000005884 56 8 -0.000051874 -0.000071086 0.000059970 57 1 0.000002557 -0.000029360 0.000026536 58 1 0.000002128 -0.000033841 0.000012098 59 1 0.000007866 -0.000038066 -0.000064335 60 1 -0.000119219 -0.000060665 0.000153354 61 1 -0.000267435 0.000073046 -0.000208047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711852 RMS 0.000128231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001443497 RMS 0.000147792 Search for a local minimum. Step number 53 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 44 45 47 48 46 50 52 53 ITU= 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 ITU= 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00147 0.00221 0.00230 0.00258 Eigenvalues --- 0.00264 0.00268 0.00299 0.00454 0.00481 Eigenvalues --- 0.00495 0.00549 0.00705 0.00798 0.00873 Eigenvalues --- 0.01283 0.01350 0.01422 0.01530 0.01561 Eigenvalues --- 0.01690 0.01763 0.01764 0.01765 0.01768 Eigenvalues --- 0.01774 0.01796 0.01806 0.01876 0.01932 Eigenvalues --- 0.02155 0.02349 0.02492 0.02913 0.03249 Eigenvalues --- 0.03319 0.03605 0.03830 0.04203 0.04236 Eigenvalues --- 0.04498 0.04573 0.04691 0.05010 0.05023 Eigenvalues --- 0.05092 0.05215 0.05357 0.05436 0.05471 Eigenvalues --- 0.05552 0.05650 0.06061 0.06171 0.06421 Eigenvalues --- 0.07062 0.07360 0.07478 0.07772 0.08804 Eigenvalues --- 0.09077 0.09252 0.09968 0.12331 0.12856 Eigenvalues --- 0.14298 0.14578 0.15016 0.15470 0.15683 Eigenvalues --- 0.15739 0.15874 0.15919 0.15963 0.15989 Eigenvalues --- 0.15993 0.16001 0.16009 0.16014 0.16025 Eigenvalues --- 0.16041 0.16096 0.16152 0.16268 0.16491 Eigenvalues --- 0.16650 0.16925 0.17001 0.17341 0.17614 Eigenvalues --- 0.18249 0.18700 0.19680 0.20171 0.20470 Eigenvalues --- 0.21881 0.22214 0.22581 0.22998 0.23148 Eigenvalues --- 0.23816 0.24156 0.24278 0.24461 0.24983 Eigenvalues --- 0.25017 0.25294 0.25776 0.25918 0.26173 Eigenvalues --- 0.26911 0.26936 0.27434 0.27916 0.28137 Eigenvalues --- 0.28296 0.28469 0.28528 0.28643 0.28850 Eigenvalues --- 0.29245 0.29586 0.29945 0.30402 0.31569 Eigenvalues --- 0.32486 0.32741 0.33172 0.33771 0.34089 Eigenvalues --- 0.34231 0.34478 0.34658 0.34676 0.34726 Eigenvalues --- 0.34763 0.34788 0.34797 0.34799 0.34803 Eigenvalues --- 0.34812 0.34812 0.34814 0.34815 0.34817 Eigenvalues --- 0.34818 0.34825 0.34832 0.34871 0.34877 Eigenvalues --- 0.34901 0.34945 0.35094 0.35485 0.35632 Eigenvalues --- 0.37480 0.38410 0.38687 0.39518 0.39923 Eigenvalues --- 0.40210 0.40821 0.41040 0.41486 0.41741 Eigenvalues --- 0.41914 0.42010 0.44339 0.44768 0.45569 Eigenvalues --- 0.48429 0.52050 0.54502 0.64152 0.66677 Eigenvalues --- 0.76404 1.09106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 RFO step: Lambda=-1.51913730D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.02128 0.97872 Iteration 1 RMS(Cart)= 0.10393839 RMS(Int)= 0.00538438 Iteration 2 RMS(Cart)= 0.01062183 RMS(Int)= 0.00003335 Iteration 3 RMS(Cart)= 0.00008691 RMS(Int)= 0.00000052 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91259 -0.00004 -0.00430 0.00003 -0.00427 2.90832 R2 2.90896 0.00003 0.00428 -0.00004 0.00424 2.91319 R3 2.87608 0.00021 0.00064 -0.00001 0.00063 2.87671 R4 2.06743 0.00029 0.00088 0.00000 0.00088 2.06831 R5 2.07113 -0.00005 -0.00023 0.00000 -0.00023 2.07090 R6 2.06819 -0.00003 -0.00135 0.00001 -0.00134 2.06685 R7 2.07091 0.00006 0.00002 0.00000 0.00003 2.07094 R8 2.07120 0.00002 0.00037 0.00000 0.00037 2.07157 R9 2.07085 0.00005 0.00021 0.00000 0.00021 2.07106 R10 2.06763 -0.00013 0.00117 -0.00001 0.00116 2.06879 R11 2.66688 -0.00024 0.00191 0.00002 0.00192 2.66880 R12 2.53353 0.00009 -0.00151 -0.00002 -0.00153 2.53199 R13 2.68146 -0.00029 -0.00174 -0.00003 -0.00176 2.67969 R14 2.80374 -0.00045 -0.00224 -0.00002 -0.00226 2.80148 R15 2.53225 0.00002 0.00066 0.00002 0.00068 2.53293 R16 2.81796 0.00003 0.00042 0.00001 0.00043 2.81839 R17 2.52578 -0.00001 -0.00070 -0.00001 -0.00071 2.52507 R18 2.51875 0.00032 0.00137 0.00002 0.00139 2.52015 R19 2.65002 -0.00012 -0.00044 -0.00001 -0.00044 2.64958 R20 2.78135 0.00009 0.00022 0.00000 0.00022 2.78157 R21 3.28651 -0.00001 -0.00063 -0.00002 -0.00064 3.28587 R22 2.06183 0.00000 -0.00002 -0.00001 -0.00003 2.06180 R23 2.05618 0.00000 0.00004 0.00000 0.00004 2.05623 R24 2.06889 -0.00001 -0.00006 0.00000 -0.00005 2.06884 R25 3.39901 -0.00001 -0.00002 0.00000 -0.00002 3.39900 R26 2.76198 0.00013 0.00025 0.00000 0.00026 2.76224 R27 2.76830 0.00027 0.00047 -0.00001 0.00046 2.76877 R28 2.06514 0.00000 -0.00001 0.00000 -0.00001 2.06514 R29 2.06176 -0.00001 0.00001 0.00000 0.00001 2.06177 R30 2.05690 0.00003 0.00005 0.00000 0.00005 2.05695 R31 2.65243 -0.00016 -0.00064 -0.00001 -0.00065 2.65178 R32 2.65069 -0.00001 0.00018 0.00000 0.00018 2.65087 R33 2.63219 0.00006 0.00033 0.00000 0.00033 2.63252 R34 2.05107 0.00001 0.00006 0.00000 0.00006 2.05113 R35 2.62683 -0.00005 -0.00023 0.00000 -0.00023 2.62660 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62694 0.00000 0.00016 0.00000 0.00016 2.62710 R38 2.54793 0.00004 0.00016 0.00001 0.00016 2.54810 R39 2.63093 -0.00004 -0.00011 0.00000 -0.00011 2.63082 R40 2.04964 0.00000 0.00001 0.00000 0.00001 2.04965 R41 2.04915 0.00002 0.00003 0.00000 0.00003 2.04918 R42 2.52722 -0.00001 0.00041 0.00000 0.00041 2.52763 R43 2.06126 0.00013 0.00028 0.00000 0.00029 2.06155 R44 2.84212 0.00013 0.00039 0.00001 0.00040 2.84252 R45 2.05775 0.00003 -0.00016 0.00000 -0.00015 2.05760 R46 2.91158 0.00002 0.00054 0.00000 0.00054 2.91212 R47 2.70657 -0.00012 -0.00080 -0.00001 -0.00082 2.70575 R48 2.08532 -0.00001 0.00004 0.00000 0.00004 2.08537 R49 2.89627 0.00007 0.00036 0.00001 0.00037 2.89663 R50 2.07135 -0.00001 -0.00001 0.00000 -0.00001 2.07135 R51 2.07387 0.00000 -0.00004 0.00000 -0.00004 2.07384 R52 2.91102 0.00010 0.00051 0.00001 0.00051 2.91153 R53 2.67668 -0.00014 -0.00043 -0.00001 -0.00044 2.67624 R54 2.09051 -0.00003 0.00002 0.00000 0.00002 2.09052 R55 2.85793 -0.00006 -0.00023 0.00000 -0.00023 2.85771 R56 2.07633 0.00002 0.00004 0.00000 0.00005 2.07638 R57 2.07027 -0.00007 -0.00022 0.00000 -0.00022 2.07005 R58 2.54790 -0.00006 -0.00019 0.00000 -0.00019 2.54771 R59 2.30152 -0.00006 0.00001 0.00000 0.00000 2.30153 R60 1.84599 -0.00007 -0.00011 0.00000 -0.00011 1.84589 R61 1.84281 -0.00002 0.00007 0.00000 0.00007 1.84288 R62 1.83293 0.00000 -0.00009 0.00000 -0.00009 1.83283 A1 1.94182 -0.00020 -0.00225 -0.00002 -0.00227 1.93955 A2 1.92087 0.00021 0.01850 -0.00010 0.01840 1.93927 A3 1.87760 0.00010 0.00320 0.00000 0.00320 1.88080 A4 1.93379 0.00008 -0.01337 0.00011 -0.01326 1.92053 A5 1.89425 -0.00005 -0.00195 -0.00001 -0.00196 1.89229 A6 1.89381 -0.00014 -0.00416 0.00002 -0.00413 1.88968 A7 1.94384 -0.00006 -0.00074 0.00000 -0.00074 1.94310 A8 1.92736 0.00008 0.00359 -0.00001 0.00358 1.93094 A9 1.92354 -0.00001 -0.00233 0.00001 -0.00231 1.92123 A10 1.88879 -0.00001 -0.00198 0.00001 -0.00198 1.88681 A11 1.88516 0.00007 0.00021 0.00002 0.00023 1.88540 A12 1.89373 -0.00006 0.00123 -0.00003 0.00120 1.89494 A13 1.94560 0.00003 0.00290 0.00000 0.00289 1.94849 A14 1.92347 0.00005 0.00212 -0.00002 0.00211 1.92558 A15 1.92858 -0.00014 -0.00309 0.00001 -0.00308 1.92550 A16 1.88667 -0.00006 -0.00052 -0.00001 -0.00053 1.88614 A17 1.88340 0.00008 0.00025 0.00001 0.00025 1.88365 A18 1.89461 0.00005 -0.00177 0.00002 -0.00175 1.89286 A19 2.15193 -0.00131 -0.00699 -0.00004 -0.00703 2.14491 A20 1.99978 0.00144 0.00736 0.00004 0.00740 2.00718 A21 2.13132 -0.00013 -0.00022 0.00000 -0.00022 2.13109 A22 2.01882 0.00028 0.00013 0.00000 0.00013 2.01895 A23 2.10517 -0.00077 -0.00413 -0.00001 -0.00414 2.10103 A24 2.15891 0.00049 0.00408 0.00000 0.00409 2.16299 A25 2.11919 0.00002 0.00020 0.00001 0.00020 2.11939 A26 2.16662 -0.00009 0.00027 -0.00001 0.00026 2.16688 A27 1.99736 0.00007 -0.00046 0.00000 -0.00046 1.99690 A28 2.05187 -0.00015 -0.00040 -0.00001 -0.00040 2.05147 A29 2.19893 0.00009 0.00031 0.00000 0.00031 2.19924 A30 2.04406 -0.00009 0.00055 0.00001 0.00055 2.04461 A31 2.03976 0.00001 -0.00079 0.00000 -0.00079 2.03897 A32 2.04450 -0.00010 -0.00027 0.00001 -0.00026 2.04424 A33 2.06361 -0.00004 0.00021 0.00002 0.00023 2.06384 A34 2.07581 -0.00010 0.00064 -0.00001 0.00063 2.07643 A35 2.02905 0.00016 0.00095 -0.00002 0.00093 2.02998 A36 1.88696 -0.00003 -0.00029 -0.00002 -0.00031 1.88665 A37 1.88981 0.00003 0.00010 0.00001 0.00010 1.88991 A38 1.95425 0.00003 0.00002 0.00002 0.00004 1.95429 A39 1.92183 -0.00001 -0.00010 0.00000 -0.00010 1.92174 A40 1.89584 -0.00002 0.00006 -0.00001 0.00006 1.89590 A41 1.91503 -0.00001 0.00020 -0.00001 0.00019 1.91522 A42 1.80365 -0.00005 0.00041 0.00001 0.00042 1.80406 A43 1.91924 0.00003 -0.00005 0.00000 -0.00005 1.91919 A44 1.82734 0.00013 0.00048 0.00002 0.00050 1.82785 A45 1.90578 -0.00009 -0.00064 -0.00002 -0.00066 1.90512 A46 1.88229 -0.00001 0.00008 -0.00001 0.00007 1.88236 A47 2.10181 -0.00001 -0.00015 0.00000 -0.00015 2.10166 A48 1.85006 0.00000 -0.00012 0.00001 -0.00011 1.84995 A49 1.89063 -0.00001 0.00005 -0.00001 0.00004 1.89066 A50 1.88611 0.00001 0.00006 0.00000 0.00006 1.88617 A51 1.93013 0.00002 0.00017 0.00000 0.00017 1.93030 A52 1.94752 0.00000 0.00009 0.00001 0.00009 1.94761 A53 1.95490 -0.00002 -0.00024 -0.00001 -0.00024 1.95466 A54 2.08135 0.00021 0.00126 0.00003 0.00129 2.08264 A55 2.12987 -0.00031 -0.00206 -0.00003 -0.00210 2.12777 A56 2.07071 0.00010 0.00068 0.00001 0.00069 2.07139 A57 2.11417 -0.00008 -0.00051 -0.00001 -0.00052 2.11365 A58 2.07957 0.00006 0.00054 0.00001 0.00055 2.08012 A59 2.08937 0.00002 -0.00002 0.00000 -0.00001 2.08936 A60 2.06891 0.00002 0.00006 0.00000 0.00006 2.06897 A61 2.12467 0.00001 0.00016 0.00000 0.00016 2.12483 A62 2.08961 -0.00003 -0.00022 -0.00001 -0.00022 2.08939 A63 2.12839 0.00003 0.00030 0.00000 0.00030 2.12870 A64 2.07743 -0.00002 -0.00017 -0.00001 -0.00018 2.07725 A65 2.07736 -0.00001 -0.00012 0.00000 -0.00012 2.07724 A66 2.07328 -0.00005 -0.00028 -0.00001 -0.00028 2.07299 A67 2.08904 0.00001 -0.00014 0.00001 -0.00014 2.08890 A68 2.12086 0.00005 0.00042 0.00000 0.00042 2.12129 A69 2.11073 -0.00001 -0.00025 0.00000 -0.00024 2.11049 A70 2.09308 -0.00005 -0.00061 -0.00001 -0.00061 2.09246 A71 2.07931 0.00007 0.00086 0.00000 0.00086 2.08018 A72 2.19393 0.00029 0.00475 0.00001 0.00476 2.19869 A73 2.02810 -0.00020 -0.00295 0.00001 -0.00294 2.02516 A74 2.06104 -0.00010 -0.00189 -0.00002 -0.00191 2.05913 A75 2.16595 -0.00010 -0.00100 -0.00001 -0.00100 2.16494 A76 2.10544 0.00012 0.00186 0.00002 0.00188 2.10733 A77 2.01176 -0.00002 -0.00084 -0.00002 -0.00086 2.01090 A78 1.93100 -0.00009 -0.00057 -0.00003 -0.00060 1.93040 A79 1.85147 0.00011 0.00073 0.00002 0.00075 1.85222 A80 1.89225 0.00002 0.00043 0.00000 0.00043 1.89268 A81 1.95282 -0.00007 0.00002 0.00001 0.00003 1.95285 A82 1.91566 0.00002 -0.00097 -0.00002 -0.00099 1.91467 A83 1.91889 0.00000 0.00044 0.00001 0.00046 1.91935 A84 2.02392 0.00016 0.00001 0.00003 0.00004 2.02396 A85 1.89403 -0.00008 0.00007 0.00001 0.00008 1.89411 A86 1.90793 -0.00002 -0.00016 -0.00001 -0.00017 1.90776 A87 1.87120 -0.00006 -0.00032 -0.00002 -0.00034 1.87086 A88 1.89243 -0.00004 0.00043 -0.00001 0.00042 1.89284 A89 1.86823 0.00002 -0.00003 -0.00001 -0.00004 1.86819 A90 1.96634 0.00019 0.00032 0.00001 0.00033 1.96667 A91 1.85983 -0.00007 -0.00011 -0.00001 -0.00012 1.85971 A92 1.90993 -0.00008 -0.00039 0.00000 -0.00039 1.90953 A93 1.93283 -0.00010 -0.00022 0.00000 -0.00022 1.93261 A94 1.88284 0.00002 0.00046 0.00001 0.00046 1.88330 A95 1.91185 0.00003 -0.00008 0.00000 -0.00009 1.91176 A96 1.95989 -0.00001 -0.00026 0.00000 -0.00025 1.95963 A97 1.90241 -0.00004 -0.00114 0.00000 -0.00113 1.90128 A98 1.96304 0.00003 0.00030 -0.00001 0.00030 1.96334 A99 1.87510 0.00000 -0.00016 0.00000 -0.00016 1.87494 A100 1.89517 -0.00001 0.00044 0.00000 0.00044 1.89561 A101 1.86378 0.00003 0.00084 0.00000 0.00084 1.86462 A102 1.96180 0.00000 0.00031 0.00000 0.00031 1.96211 A103 2.18986 -0.00003 -0.00035 0.00000 -0.00035 2.18952 A104 2.13147 0.00003 0.00004 -0.00001 0.00004 2.13150 A105 1.86075 -0.00007 -0.00031 0.00000 -0.00031 1.86044 A106 1.84639 -0.00006 -0.00016 0.00000 -0.00016 1.84623 A107 1.88999 -0.00006 -0.00018 0.00001 -0.00017 1.88982 D1 3.08463 -0.00003 0.01829 0.00000 0.01829 3.10292 D2 -1.09946 -0.00004 0.01771 0.00000 0.01771 -1.08175 D3 0.99263 -0.00007 0.02004 -0.00003 0.02000 1.01263 D4 -1.04822 0.00008 0.01266 0.00006 0.01272 -1.03550 D5 1.05088 0.00007 0.01208 0.00006 0.01214 1.06302 D6 -3.14021 0.00004 0.01441 0.00002 0.01443 -3.12578 D7 1.01203 0.00009 0.01998 0.00003 0.02001 1.03204 D8 3.11113 0.00008 0.01940 0.00003 0.01943 3.13056 D9 -1.07997 0.00005 0.02173 0.00000 0.02172 -1.05824 D10 -3.09255 0.00008 0.00426 -0.00007 0.00420 -3.08835 D11 -0.99756 0.00006 0.00693 -0.00009 0.00684 -0.99073 D12 1.09636 0.00006 0.00412 -0.00008 0.00404 1.10040 D13 1.04771 -0.00010 -0.00839 -0.00001 -0.00840 1.03931 D14 -3.14049 -0.00012 -0.00572 -0.00003 -0.00576 3.13694 D15 -1.04657 -0.00013 -0.00854 -0.00002 -0.00855 -1.05513 D16 -1.02996 0.00005 0.00565 -0.00009 0.00556 -1.02440 D17 1.06502 0.00003 0.00832 -0.00012 0.00820 1.07323 D18 -3.12424 0.00003 0.00551 -0.00010 0.00540 -3.11884 D19 2.01032 0.00012 0.20883 -0.00138 0.20745 2.21777 D20 -1.11234 0.00014 0.18563 -0.00117 0.18446 -0.92788 D21 -2.11783 0.00006 0.20950 -0.00140 0.20810 -1.90973 D22 1.04269 0.00008 0.18630 -0.00119 0.18511 1.22780 D23 -0.03990 -0.00004 0.19683 -0.00134 0.19549 0.15559 D24 3.12063 -0.00002 0.17363 -0.00113 0.17250 -2.99006 D25 -3.10400 -0.00016 -0.02386 0.00001 -0.02385 -3.12785 D26 0.01282 -0.00014 -0.02019 -0.00006 -0.02025 -0.00743 D27 0.01726 -0.00016 0.00104 -0.00021 0.00083 0.01809 D28 3.13409 -0.00014 0.00471 -0.00029 0.00442 3.13851 D29 3.08642 0.00004 0.01842 -0.00005 0.01837 3.10479 D30 -0.03649 0.00007 -0.00449 0.00016 -0.00434 -0.04082 D31 0.03348 0.00013 0.00309 0.00010 0.00319 0.03667 D32 -3.11518 0.00013 0.00435 0.00015 0.00449 -3.11069 D33 -3.08250 0.00013 -0.00059 0.00018 -0.00041 -3.08291 D34 0.05203 0.00013 0.00066 0.00022 0.00089 0.05292 D35 -2.19394 0.00001 -0.03062 0.00024 -0.03039 -2.22432 D36 0.93108 -0.00012 -0.03613 0.00014 -0.03599 0.89509 D37 0.92083 0.00003 -0.02671 0.00016 -0.02655 0.89428 D38 -2.23734 -0.00010 -0.03221 0.00006 -0.03215 -2.26950 D39 -0.06141 0.00000 -0.00344 0.00005 -0.00339 -0.06480 D40 3.08661 0.00000 -0.00459 0.00001 -0.00457 3.08203 D41 -2.35096 -0.00003 0.00413 -0.00015 0.00398 -2.34698 D42 0.84535 0.00000 0.00666 -0.00013 0.00653 0.85188 D43 0.78401 -0.00003 0.00531 -0.00011 0.00520 0.78921 D44 -2.30286 0.00000 0.00784 -0.00009 0.00775 -2.29511 D45 0.04256 -0.00011 -0.00038 -0.00012 -0.00050 0.04207 D46 -3.13200 0.00004 0.00247 -0.00006 0.00241 -3.12958 D47 0.00649 0.00007 0.00433 0.00002 0.00435 0.01084 D48 -3.10221 -0.00007 0.00147 -0.00005 0.00143 -3.10079 D49 -3.03653 -0.00003 0.00070 0.00002 0.00072 -3.03580 D50 0.61939 -0.00009 -0.00332 0.00005 -0.00327 0.61613 D51 0.07517 0.00011 0.00330 0.00008 0.00338 0.07854 D52 -2.55210 0.00004 -0.00072 0.00011 -0.00061 -2.55271 D53 0.93139 -0.00001 -0.00301 -0.00007 -0.00308 0.92832 D54 3.01323 -0.00002 -0.00324 -0.00007 -0.00331 3.00992 D55 -1.15642 0.00001 -0.00291 -0.00006 -0.00297 -1.15939 D56 -2.71093 -0.00002 0.00082 -0.00010 0.00072 -2.71020 D57 -0.62909 -0.00003 0.00059 -0.00010 0.00049 -0.62860 D58 1.48444 0.00000 0.00092 -0.00009 0.00083 1.48527 D59 -1.36477 0.00008 0.00357 -0.00001 0.00356 -1.36121 D60 0.66790 -0.00003 0.00303 -0.00003 0.00300 0.67089 D61 2.94932 0.00006 0.00315 -0.00001 0.00314 2.95246 D62 2.28120 0.00007 -0.00016 0.00001 -0.00015 2.28105 D63 -1.96931 -0.00004 -0.00070 -0.00001 -0.00071 -1.97003 D64 0.31211 0.00005 -0.00058 0.00001 -0.00058 0.31154 D65 -3.09739 -0.00005 -0.00193 0.00000 -0.00192 -3.09932 D66 -1.02556 -0.00004 -0.00177 0.00001 -0.00176 -1.02732 D67 1.09591 -0.00006 -0.00199 0.00000 -0.00200 1.09391 D68 1.14362 -0.00002 -0.00180 0.00001 -0.00179 1.14183 D69 -3.06773 -0.00001 -0.00164 0.00001 -0.00163 -3.06935 D70 -0.94626 -0.00003 -0.00186 0.00000 -0.00186 -0.94813 D71 -1.16869 0.00006 -0.00118 0.00003 -0.00115 -1.16984 D72 0.90315 0.00008 -0.00103 0.00003 -0.00099 0.90216 D73 3.02461 0.00006 -0.00125 0.00002 -0.00123 3.02338 D74 -3.10565 0.00005 0.00208 0.00003 0.00211 -3.10355 D75 0.04867 0.00002 0.00095 0.00001 0.00096 0.04963 D76 -0.01692 0.00000 -0.00047 0.00001 -0.00045 -0.01737 D77 3.13741 -0.00003 -0.00159 -0.00001 -0.00160 3.13581 D78 3.08928 -0.00003 -0.00161 -0.00003 -0.00164 3.08764 D79 -0.04001 -0.00002 -0.00214 0.00000 -0.00213 -0.04214 D80 0.00208 0.00000 0.00089 -0.00001 0.00088 0.00297 D81 -3.12720 0.00001 0.00036 0.00002 0.00038 -3.12681 D82 0.01749 -0.00001 -0.00007 -0.00001 -0.00008 0.01741 D83 -3.12604 -0.00001 -0.00024 -0.00002 -0.00025 -3.12629 D84 -3.13691 0.00003 0.00106 0.00002 0.00108 -3.13583 D85 0.00275 0.00003 0.00090 0.00001 0.00090 0.00366 D86 -0.00328 0.00000 0.00020 0.00001 0.00021 -0.00308 D87 3.13491 0.00003 0.00123 -0.00001 0.00122 3.13613 D88 3.14020 0.00000 0.00036 0.00002 0.00038 3.14058 D89 -0.00479 0.00004 0.00139 0.00000 0.00139 -0.00340 D90 -0.01109 0.00001 0.00022 -0.00001 0.00020 -0.01088 D91 3.13306 0.00001 -0.00009 -0.00002 -0.00011 3.13296 D92 3.13391 -0.00003 -0.00081 0.00001 -0.00081 3.13310 D93 -0.00513 -0.00003 -0.00112 0.00000 -0.00112 -0.00625 D94 0.01159 -0.00001 -0.00077 0.00001 -0.00076 0.01083 D95 3.14096 -0.00001 -0.00025 -0.00002 -0.00027 3.14069 D96 -3.13261 -0.00001 -0.00046 0.00002 -0.00044 -3.13305 D97 -0.00323 -0.00001 0.00005 -0.00001 0.00004 -0.00319 D98 3.12906 -0.00013 -0.00659 -0.00011 -0.00670 3.12236 D99 -0.02192 -0.00011 -0.00320 -0.00009 -0.00329 -0.02521 D100 0.00433 0.00001 -0.00098 -0.00001 -0.00099 0.00334 D101 3.13654 0.00003 0.00241 0.00001 0.00242 3.13895 D102 -2.07275 -0.00001 0.01681 -0.00011 0.01670 -2.05605 D103 2.08907 0.00005 0.01667 -0.00012 0.01655 2.10562 D104 0.02880 -0.00002 0.01554 -0.00015 0.01539 0.04419 D105 1.07777 -0.00004 0.01358 -0.00012 0.01346 1.09122 D106 -1.04359 0.00002 0.01343 -0.00014 0.01330 -1.03029 D107 -3.10387 -0.00005 0.01231 -0.00016 0.01215 -3.09172 D108 3.08673 0.00002 0.00241 0.00000 0.00241 3.08914 D109 -1.09024 -0.00001 0.00205 0.00000 0.00205 -1.08819 D110 0.94165 -0.00003 0.00196 0.00000 0.00195 0.94360 D111 -1.13601 0.00006 0.00295 0.00002 0.00297 -1.13304 D112 0.97020 0.00003 0.00259 0.00002 0.00261 0.97282 D113 3.00209 0.00000 0.00251 0.00001 0.00252 3.00461 D114 0.99921 0.00003 0.00285 0.00003 0.00288 1.00209 D115 3.10542 0.00000 0.00249 0.00003 0.00252 3.10795 D116 -1.14587 -0.00002 0.00240 0.00002 0.00243 -1.14345 D117 3.03440 -0.00007 -0.00739 -0.00013 -0.00751 3.02689 D118 0.92709 0.00001 -0.00716 -0.00011 -0.00727 0.91982 D119 -1.20628 0.00002 -0.00625 -0.00011 -0.00636 -1.21264 D120 -1.20304 -0.00010 -0.00228 -0.00008 -0.00236 -1.20540 D121 2.95712 -0.00005 -0.00212 -0.00008 -0.00221 2.95491 D122 0.89145 -0.00001 -0.00176 -0.00007 -0.00183 0.88962 D123 2.96169 -0.00006 -0.00213 -0.00010 -0.00223 2.95947 D124 0.83867 -0.00001 -0.00198 -0.00010 -0.00208 0.83659 D125 -1.22700 0.00003 -0.00161 -0.00009 -0.00170 -1.22870 D126 0.95016 -0.00004 -0.00213 -0.00008 -0.00221 0.94794 D127 -1.17287 0.00001 -0.00198 -0.00008 -0.00206 -1.17493 D128 3.04465 0.00005 -0.00162 -0.00007 -0.00169 3.04296 D129 -3.13647 0.00003 -0.00157 0.00006 -0.00151 -3.13798 D130 -1.06084 0.00000 -0.00267 0.00006 -0.00261 -1.06345 D131 1.00265 0.00003 -0.00219 0.00007 -0.00212 1.00053 D132 -1.05539 0.00000 -0.00164 0.00005 -0.00159 -1.05698 D133 1.02024 -0.00003 -0.00275 0.00006 -0.00269 1.01755 D134 3.08373 0.00000 -0.00226 0.00006 -0.00221 3.08152 D135 1.03667 0.00000 -0.00159 0.00006 -0.00153 1.03514 D136 3.11231 -0.00003 -0.00270 0.00006 -0.00264 3.10967 D137 -1.10739 0.00000 -0.00221 0.00006 -0.00215 -1.10954 D138 -3.12252 0.00005 -0.00370 0.00002 -0.00368 -3.12620 D139 1.01651 -0.00007 -0.00389 0.00001 -0.00388 1.01263 D140 -1.05810 -0.00006 -0.00426 0.00000 -0.00426 -1.06236 D141 -2.81869 -0.00002 0.00523 -0.00011 0.00512 -2.81358 D142 0.33383 -0.00004 0.00505 -0.00011 0.00494 0.33876 D143 1.37289 0.00003 0.00689 -0.00011 0.00677 1.37966 D144 -1.75777 0.00001 0.00671 -0.00012 0.00659 -1.75118 D145 -0.63684 0.00000 0.00577 -0.00012 0.00565 -0.63119 D146 2.51568 -0.00002 0.00559 -0.00012 0.00547 2.52115 D147 -3.10637 -0.00004 -0.00138 -0.00003 -0.00140 -3.10777 D148 0.02472 -0.00002 -0.00121 -0.00003 -0.00124 0.02348 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.711217 0.001800 NO RMS Displacement 0.109000 0.001200 NO Predicted change in Energy=-6.448684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166858 -3.210766 -0.394087 2 6 0 -0.338418 -4.183145 0.786428 3 1 0 -0.064348 -3.709655 1.735970 4 1 0 -1.376573 -4.519115 0.861312 5 1 0 0.303237 -5.060603 0.647403 6 6 0 -0.500794 -3.897934 -1.733044 7 1 0 -0.329815 -3.228938 -2.584469 8 1 0 0.123076 -4.788539 -1.869908 9 1 0 -1.551522 -4.204743 -1.751297 10 6 0 -1.032176 -1.971376 -0.213797 11 6 0 -0.516533 -0.658651 -0.287063 12 6 0 -1.455857 0.382987 -0.078551 13 7 0 -2.737755 0.120421 0.211943 14 6 0 -3.118745 -1.160269 0.223866 15 7 0 -2.329435 -2.215009 0.016467 16 7 0 -4.464749 -1.424633 0.514150 17 6 0 -4.881732 -2.827897 0.667732 18 1 0 -4.227634 -3.297167 1.404175 19 1 0 -5.911369 -2.841533 1.019358 20 1 0 -4.804837 -3.383330 -0.272549 21 16 0 -5.680971 -0.316376 -0.048000 22 6 0 -5.574360 1.046116 1.121387 23 1 0 -6.355953 1.753024 0.832157 24 1 0 -5.762136 0.654637 2.122313 25 1 0 -4.583192 1.487776 1.035729 26 8 0 -5.335223 0.168951 -1.382738 27 8 0 -6.951351 -1.008642 0.183562 28 6 0 -1.125233 1.835498 -0.151062 29 6 0 -1.599077 2.698965 0.848459 30 6 0 -1.350556 4.068583 0.793412 31 6 0 -0.637212 4.571179 -0.288468 32 6 0 -0.166666 3.748808 -1.305794 33 6 0 -0.408933 2.380134 -1.227202 34 1 0 -0.045637 1.732587 -2.017504 35 1 0 0.379181 4.181563 -2.137171 36 9 0 -0.396738 5.896307 -0.354637 37 1 0 -1.699907 4.743698 1.567607 38 1 0 -2.158971 2.286887 1.682022 39 6 0 0.926699 -0.433074 -0.539915 40 6 0 1.744652 0.325153 0.198413 41 6 0 3.210886 0.505003 -0.085173 42 6 0 4.059154 -0.030274 1.084734 43 6 0 5.578870 0.026996 0.893008 44 6 0 6.079872 -0.958524 -0.180095 45 6 0 7.580359 -0.898053 -0.358226 46 8 0 7.980779 -1.429140 -1.530927 47 1 0 8.955992 -1.374864 -1.543251 48 8 0 8.369592 -0.440226 0.448510 49 1 0 5.826221 -1.981848 0.129369 50 1 0 5.605364 -0.794702 -1.153728 51 8 0 6.155824 -0.267333 2.152423 52 1 0 7.120678 -0.213861 2.021150 53 1 0 5.871869 1.047165 0.581217 54 1 0 3.823505 0.554055 1.981667 55 1 0 3.774338 -1.069273 1.293799 56 8 0 3.407321 1.908629 -0.288558 57 1 0 4.359516 2.073772 -0.370699 58 1 0 3.458423 -0.047775 -1.007635 59 1 0 1.369592 0.868417 1.064294 60 1 0 1.349683 -0.955677 -1.399035 61 1 0 0.881372 -2.896821 -0.418447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687743 0.0544959 0.0438144 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4744492812 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001358 0.000947 -0.000605 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634620 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009105 -0.000004249 -0.000007742 2 6 -0.000000018 -0.000000681 0.000004181 3 1 -0.000002603 -0.000001901 0.000001409 4 1 -0.000000134 0.000003514 -0.000005867 5 1 -0.000000142 0.000002592 0.000000339 6 6 -0.000000527 0.000011023 0.000004503 7 1 0.000003155 -0.000002769 0.000001671 8 1 0.000001098 0.000003816 0.000000187 9 1 0.000001489 0.000003987 0.000002041 10 6 -0.000011139 0.000001169 -0.000011213 11 6 0.000000401 0.000005951 0.000003056 12 6 -0.000000597 -0.000001089 -0.000001734 13 7 0.000000025 0.000001859 0.000002075 14 6 -0.000003038 -0.000007887 -0.000004475 15 7 -0.000005782 0.000002921 0.000006484 16 7 0.000010164 0.000005625 0.000002336 17 6 -0.000002096 0.000005300 0.000001067 18 1 0.000001257 0.000001265 -0.000000661 19 1 0.000002250 0.000000623 -0.000001676 20 1 -0.000000372 -0.000000582 -0.000000836 21 16 0.000007992 0.000003459 0.000014522 22 6 0.000000464 0.000002439 -0.000002574 23 1 0.000000301 -0.000001394 -0.000001659 24 1 0.000000446 -0.000002039 -0.000002029 25 1 0.000001322 -0.000002373 -0.000001082 26 8 0.000005584 -0.000002909 -0.000000636 27 8 -0.000007690 -0.000002559 -0.000017414 28 6 0.000001440 -0.000005672 -0.000002208 29 6 0.000000593 -0.000001265 -0.000000933 30 6 0.000000369 -0.000001870 0.000000552 31 6 0.000000321 -0.000002742 -0.000001459 32 6 -0.000000059 -0.000000586 -0.000002227 33 6 -0.000001040 0.000000994 -0.000000681 34 1 0.000001396 -0.000000580 0.000000187 35 1 0.000001271 -0.000001510 -0.000002234 36 9 0.000000111 -0.000003276 -0.000000112 37 1 0.000000145 -0.000002506 -0.000001156 38 1 0.000000291 -0.000000622 -0.000001237 39 6 0.000002730 -0.000002183 -0.000008534 40 6 -0.000000928 0.000001178 0.000009485 41 6 0.000000949 0.000003248 -0.000005119 42 6 -0.000002318 0.000000282 0.000005383 43 6 -0.000000874 0.000000653 0.000000879 44 6 -0.000005114 0.000002378 0.000003038 45 6 -0.000003480 -0.000002955 0.000002174 46 8 -0.000000482 0.000000453 0.000003622 47 1 -0.000000038 0.000001960 0.000000966 48 8 -0.000000830 0.000001208 0.000003995 49 1 -0.000000351 -0.000000957 0.000000854 50 1 0.000000078 0.000001748 0.000000281 51 8 -0.000001293 -0.000000365 0.000000260 52 1 -0.000001638 -0.000000789 0.000002698 53 1 0.000000130 -0.000002625 0.000000962 54 1 -0.000001440 -0.000001244 0.000000006 55 1 -0.000000431 0.000001066 0.000001908 56 8 -0.000002792 -0.000002117 0.000002314 57 1 0.000000369 -0.000000189 0.000001306 58 1 -0.000002107 -0.000000585 0.000000837 59 1 0.000000420 -0.000001767 -0.000001739 60 1 -0.000000860 -0.000000189 -0.000007525 61 1 0.000004547 -0.000003681 0.000009184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017414 RMS 0.000003723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032573 RMS 0.000003733 Search for a local minimum. Step number 54 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 54 DE= -4.32D-05 DEPred=-6.45D-05 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 3.3481D-01 1.4520D+00 Trust test= 6.70D-01 RLast= 4.84D-01 DXMaxT set to 3.35D-01 ITU= 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 ITU= 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- -0.95180 0.00024 0.00036 0.00159 0.00229 Eigenvalues --- 0.00240 0.00258 0.00272 0.00298 0.00457 Eigenvalues --- 0.00473 0.00494 0.00534 0.00655 0.00710 Eigenvalues --- 0.00830 0.01298 0.01337 0.01408 0.01536 Eigenvalues --- 0.01565 0.01595 0.01708 0.01762 0.01765 Eigenvalues --- 0.01766 0.01767 0.01772 0.01804 0.01875 Eigenvalues --- 0.01902 0.02040 0.02256 0.02457 0.03019 Eigenvalues --- 0.03236 0.03284 0.03573 0.03750 0.04193 Eigenvalues --- 0.04241 0.04483 0.04572 0.04694 0.04810 Eigenvalues --- 0.05061 0.05101 0.05163 0.05324 0.05405 Eigenvalues --- 0.05465 0.05528 0.05591 0.05729 0.06137 Eigenvalues --- 0.06421 0.07043 0.07314 0.07490 0.07924 Eigenvalues --- 0.08818 0.08969 0.09128 0.10029 0.12329 Eigenvalues --- 0.12877 0.14057 0.14234 0.15165 0.15517 Eigenvalues --- 0.15696 0.15862 0.15908 0.15963 0.15984 Eigenvalues --- 0.15989 0.15996 0.16000 0.16011 0.16012 Eigenvalues --- 0.16031 0.16043 0.16186 0.16215 0.16264 Eigenvalues --- 0.16457 0.16693 0.16946 0.17220 0.17467 Eigenvalues --- 0.17705 0.18304 0.19491 0.20100 0.20464 Eigenvalues --- 0.21483 0.22008 0.22488 0.22982 0.23083 Eigenvalues --- 0.23455 0.23868 0.24217 0.24359 0.24891 Eigenvalues --- 0.25000 0.25192 0.25485 0.25788 0.25849 Eigenvalues --- 0.26575 0.26626 0.27093 0.27623 0.27850 Eigenvalues --- 0.28225 0.28413 0.28505 0.28617 0.28695 Eigenvalues --- 0.28961 0.29074 0.29643 0.30221 0.30963 Eigenvalues --- 0.32308 0.32595 0.32996 0.33236 0.33994 Eigenvalues --- 0.34249 0.34465 0.34638 0.34676 0.34711 Eigenvalues --- 0.34742 0.34779 0.34792 0.34797 0.34802 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34816 Eigenvalues --- 0.34818 0.34823 0.34833 0.34843 0.34853 Eigenvalues --- 0.34888 0.34942 0.35109 0.35503 0.35566 Eigenvalues --- 0.38202 0.38358 0.38481 0.39037 0.39658 Eigenvalues --- 0.39929 0.40342 0.41082 0.41268 0.41444 Eigenvalues --- 0.41748 0.41909 0.42092 0.43145 0.44207 Eigenvalues --- 0.47829 0.49567 0.53209 0.54510 0.63819 Eigenvalues --- 0.76439 1.00748 Use linear search instead of GDIIS. RFO step: Lambda=-9.51800500D-01 EMin=-9.51800497D-01 I= 1 Eig= -9.52D-01 Dot1= 3.16D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.16D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.04D-06. Quartic linear search produced a step of -0.09042. Maximum step size ( 0.335) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.22839793 RMS(Int)= 0.00758356 Iteration 2 RMS(Cart)= 0.02011209 RMS(Int)= 0.00077556 Iteration 3 RMS(Cart)= 0.00012529 RMS(Int)= 0.00077416 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00077416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00000 0.00039 -0.01319 -0.01281 2.89551 R2 2.91319 0.00001 -0.00038 0.00288 0.00250 2.91569 R3 2.87671 0.00000 -0.00006 -0.01783 -0.01789 2.85882 R4 2.06831 -0.00001 -0.00008 -0.02036 -0.02044 2.04787 R5 2.07090 0.00000 0.00002 -0.01126 -0.01124 2.05966 R6 2.06685 0.00000 0.00012 -0.03934 -0.03922 2.02764 R7 2.07094 0.00000 0.00000 0.00999 0.00998 2.08092 R8 2.07157 -0.00001 -0.00003 -0.00565 -0.00568 2.06589 R9 2.07106 0.00000 -0.00002 -0.00633 -0.00635 2.06471 R10 2.06879 0.00000 -0.00010 0.02233 0.02223 2.09102 R11 2.66880 0.00001 -0.00017 0.06596 0.06590 2.73470 R12 2.53199 0.00000 0.00014 -0.01497 -0.01481 2.51718 R13 2.67969 0.00000 0.00016 -0.05792 -0.05765 2.62205 R14 2.80148 0.00001 0.00020 0.01726 0.01746 2.81894 R15 2.53293 0.00000 -0.00006 0.13686 0.13679 2.66972 R16 2.81839 0.00000 -0.00004 0.02788 0.02784 2.84623 R17 2.52507 0.00000 0.00006 0.01937 0.01931 2.54438 R18 2.52015 0.00000 -0.00013 0.04122 0.04098 2.56112 R19 2.64958 0.00001 0.00004 0.02628 0.02632 2.67590 R20 2.78157 0.00000 -0.00002 0.01724 0.01722 2.79878 R21 3.28587 0.00000 0.00006 0.08413 0.08419 3.37006 R22 2.06180 0.00000 0.00000 -0.00089 -0.00088 2.06092 R23 2.05623 0.00000 0.00000 -0.02882 -0.02883 2.02740 R24 2.06884 0.00000 0.00000 0.02713 0.02713 2.09597 R25 3.39900 0.00000 0.00000 -0.01632 -0.01632 3.38268 R26 2.76224 -0.00001 -0.00002 -0.05897 -0.05899 2.70325 R27 2.76877 -0.00002 -0.00004 -0.04655 -0.04659 2.72218 R28 2.06514 0.00000 0.00000 0.00186 0.00186 2.06699 R29 2.06177 0.00000 0.00000 -0.00556 -0.00556 2.05620 R30 2.05695 0.00000 0.00000 -0.00025 -0.00025 2.05670 R31 2.65178 0.00000 0.00006 -0.00197 -0.00193 2.64986 R32 2.65087 0.00000 -0.00002 0.00411 0.00407 2.65494 R33 2.63252 0.00000 -0.00003 -0.01228 -0.01230 2.62022 R34 2.05113 0.00000 -0.00001 -0.00395 -0.00396 2.04717 R35 2.62660 0.00000 0.00002 0.01827 0.01832 2.64492 R36 2.05034 0.00000 0.00000 -0.00044 -0.00044 2.04990 R37 2.62710 0.00000 -0.00001 -0.02228 -0.02227 2.60483 R38 2.54810 0.00000 -0.00001 0.00035 0.00033 2.54843 R39 2.63082 0.00000 0.00001 0.03610 0.03610 2.66692 R40 2.04965 0.00000 0.00000 0.00058 0.00058 2.05022 R41 2.04918 0.00000 0.00000 -0.00442 -0.00443 2.04475 R42 2.52763 -0.00001 -0.00004 -0.08296 -0.08300 2.44464 R43 2.06155 0.00000 -0.00003 -0.01254 -0.01256 2.04898 R44 2.84252 0.00000 -0.00004 0.03277 0.03273 2.87525 R45 2.05760 0.00000 0.00001 0.02623 0.02624 2.08384 R46 2.91212 0.00000 -0.00005 -0.03888 -0.03893 2.87319 R47 2.70575 0.00000 0.00007 -0.05914 -0.05907 2.64668 R48 2.08537 0.00000 0.00000 0.01172 0.01172 2.09709 R49 2.89663 0.00000 -0.00003 0.00883 0.00880 2.90544 R50 2.07135 0.00000 0.00000 0.00696 0.00696 2.07831 R51 2.07384 0.00000 0.00000 0.00603 0.00603 2.07987 R52 2.91153 0.00000 -0.00005 0.09215 0.09210 3.00363 R53 2.67624 0.00000 0.00004 -0.13004 -0.13000 2.54624 R54 2.09052 0.00000 0.00000 -0.01378 -0.01378 2.07674 R55 2.85771 0.00000 0.00002 -0.00819 -0.00817 2.84953 R56 2.07638 0.00000 0.00000 0.00551 0.00551 2.08189 R57 2.07005 0.00000 0.00002 -0.01180 -0.01178 2.05827 R58 2.54771 0.00000 0.00002 -0.01981 -0.01979 2.52792 R59 2.30153 0.00000 0.00000 0.01282 0.01282 2.31434 R60 1.84589 0.00000 0.00001 -0.03165 -0.03164 1.81424 R61 1.84288 0.00000 -0.00001 -0.02239 -0.02240 1.82048 R62 1.83283 0.00000 0.00001 -0.00016 -0.00015 1.83269 A1 1.93955 0.00000 0.00021 -0.01749 -0.01593 1.92362 A2 1.93927 0.00000 -0.00166 0.07449 0.07037 2.00965 A3 1.88080 -0.00001 -0.00029 -0.03434 -0.03610 1.84470 A4 1.92053 -0.00001 0.00120 -0.10825 -0.10551 1.81502 A5 1.89229 0.00001 0.00018 0.04471 0.04566 1.93795 A6 1.88968 0.00001 0.00037 0.04427 0.04529 1.93496 A7 1.94310 0.00000 0.00007 0.02606 0.02628 1.96939 A8 1.93094 -0.00001 -0.00032 -0.03669 -0.03696 1.89398 A9 1.92123 0.00000 0.00021 -0.00714 -0.00698 1.91425 A10 1.88681 0.00000 0.00018 0.00606 0.00649 1.89330 A11 1.88540 0.00000 -0.00002 -0.01432 -0.01429 1.87111 A12 1.89494 0.00000 -0.00011 0.02699 0.02673 1.92166 A13 1.94849 0.00000 -0.00026 -0.01826 -0.01838 1.93011 A14 1.92558 0.00000 -0.00019 0.01891 0.01857 1.94415 A15 1.92550 0.00000 0.00028 0.03491 0.03507 1.96057 A16 1.88614 0.00000 0.00005 -0.00255 -0.00240 1.88374 A17 1.88365 0.00000 -0.00002 -0.00820 -0.00806 1.87560 A18 1.89286 0.00000 0.00016 -0.02656 -0.02678 1.86608 A19 2.14491 0.00003 0.00064 -0.05617 -0.05562 2.08928 A20 2.00718 -0.00003 -0.00067 0.01586 0.01510 2.02228 A21 2.13109 0.00000 0.00002 0.04035 0.04050 2.17159 A22 2.01895 -0.00001 -0.00001 -0.00561 -0.00536 2.01359 A23 2.10103 0.00002 0.00037 -0.05781 -0.05757 2.04347 A24 2.16299 -0.00001 -0.00037 0.06341 0.06291 2.22590 A25 2.11939 0.00000 -0.00002 -0.01834 -0.01824 2.10116 A26 2.16688 0.00000 -0.00002 0.01924 0.01912 2.18600 A27 1.99690 0.00000 0.00004 -0.00085 -0.00090 1.99601 A28 2.05147 0.00000 0.00004 0.01084 0.01072 2.06219 A29 2.19924 0.00000 -0.00003 -0.01287 -0.01315 2.18609 A30 2.04461 0.00000 -0.00005 0.06867 0.06867 2.11327 A31 2.03897 0.00000 0.00007 -0.05531 -0.05519 1.98378 A32 2.04424 0.00000 0.00002 -0.01461 -0.01472 2.02952 A33 2.06384 0.00000 -0.00002 -0.11632 -0.11597 1.94787 A34 2.07643 0.00000 -0.00006 -0.03693 -0.03546 2.04097 A35 2.02998 0.00000 -0.00008 0.15416 0.15374 2.18372 A36 1.88665 0.00000 0.00003 -0.01627 -0.01615 1.87051 A37 1.88991 0.00000 -0.00001 0.00670 0.00632 1.89623 A38 1.95429 0.00000 0.00000 0.04324 0.04301 1.99729 A39 1.92174 0.00000 0.00001 -0.00918 -0.00920 1.91253 A40 1.89590 0.00000 -0.00001 -0.02568 -0.02549 1.87041 A41 1.91522 0.00000 -0.00002 0.00063 0.00000 1.91522 A42 1.80406 0.00000 -0.00004 -0.03997 -0.03842 1.76565 A43 1.91919 0.00000 0.00000 0.02688 0.02392 1.94311 A44 1.82785 0.00000 -0.00005 0.14106 0.13918 1.96703 A45 1.90512 0.00000 0.00006 -0.03581 -0.03645 1.86867 A46 1.88236 0.00000 -0.00001 -0.06097 -0.06034 1.82202 A47 2.10166 0.00000 0.00001 -0.02928 -0.03750 2.06416 A48 1.84995 0.00000 0.00001 0.02838 0.02846 1.87841 A49 1.89066 0.00000 0.00000 -0.03090 -0.03090 1.85976 A50 1.88617 0.00000 -0.00001 -0.00270 -0.00286 1.88331 A51 1.93030 0.00000 -0.00002 0.00526 0.00550 1.93580 A52 1.94761 0.00000 -0.00001 -0.00304 -0.00315 1.94447 A53 1.95466 0.00000 0.00002 0.00309 0.00286 1.95752 A54 2.08264 0.00000 -0.00012 -0.01107 -0.01138 2.07126 A55 2.12777 0.00000 0.00019 0.01631 0.01625 2.14402 A56 2.07139 0.00000 -0.00006 -0.00726 -0.00760 2.06379 A57 2.11365 0.00000 0.00005 -0.00276 -0.00275 2.11090 A58 2.08012 0.00000 -0.00005 -0.00153 -0.00157 2.07855 A59 2.08936 0.00000 0.00000 0.00436 0.00437 2.09373 A60 2.06897 0.00000 -0.00001 0.01563 0.01564 2.08461 A61 2.12483 0.00000 -0.00001 -0.01365 -0.01367 2.11115 A62 2.08939 0.00000 0.00002 -0.00198 -0.00197 2.08742 A63 2.12870 0.00000 -0.00003 -0.00496 -0.00509 2.12361 A64 2.07725 0.00000 0.00002 -0.00748 -0.00761 2.06964 A65 2.07724 0.00000 0.00001 0.01237 0.01222 2.08946 A66 2.07299 0.00000 0.00003 -0.00996 -0.00993 2.06306 A67 2.08890 0.00000 0.00001 0.00805 0.00806 2.09697 A68 2.12129 0.00000 -0.00004 0.00192 0.00187 2.12316 A69 2.11049 0.00000 0.00002 0.00911 0.00910 2.11958 A70 2.09246 0.00000 0.00006 -0.00579 -0.00572 2.08675 A71 2.08018 0.00000 -0.00008 -0.00332 -0.00338 2.07679 A72 2.19869 0.00000 -0.00043 -0.01567 -0.01610 2.18259 A73 2.02516 0.00001 0.00027 0.05708 0.05734 2.08250 A74 2.05913 -0.00001 0.00017 -0.04153 -0.04136 2.01777 A75 2.16494 -0.00001 0.00009 -0.01367 -0.01361 2.15133 A76 2.10733 0.00000 -0.00017 0.03731 0.03711 2.14444 A77 2.01090 0.00000 0.00008 -0.02371 -0.02366 1.98725 A78 1.93040 0.00000 0.00005 -0.08762 -0.08749 1.84291 A79 1.85222 0.00000 -0.00007 0.02601 0.02705 1.87927 A80 1.89268 0.00000 -0.00004 0.04987 0.04815 1.94083 A81 1.95285 0.00000 0.00000 0.05566 0.05646 2.00932 A82 1.91467 0.00000 0.00009 -0.02236 -0.02175 1.89292 A83 1.91935 0.00000 -0.00004 -0.02009 -0.02066 1.89869 A84 2.02396 0.00000 0.00000 0.05796 0.05812 2.08208 A85 1.89411 0.00000 -0.00001 -0.01132 -0.01097 1.88314 A86 1.90776 0.00000 0.00002 -0.03132 -0.03173 1.87603 A87 1.87086 0.00000 0.00003 -0.03376 -0.03353 1.83733 A88 1.89284 0.00000 -0.00004 0.00226 0.00243 1.89527 A89 1.86819 0.00000 0.00000 0.01393 0.01365 1.88184 A90 1.96667 0.00000 -0.00003 0.03472 0.03492 2.00159 A91 1.85971 0.00000 0.00001 -0.06485 -0.06534 1.79437 A92 1.90953 0.00000 0.00004 -0.00598 -0.00713 1.90240 A93 1.93261 0.00000 0.00002 0.03086 0.03157 1.96419 A94 1.88330 0.00000 -0.00004 0.01463 0.01442 1.89772 A95 1.91176 0.00000 0.00001 -0.01104 -0.01224 1.89952 A96 1.95963 0.00000 0.00002 0.04901 0.04918 2.00882 A97 1.90128 0.00000 0.00010 0.00939 0.00984 1.91112 A98 1.96334 0.00000 -0.00003 -0.03856 -0.03865 1.92470 A99 1.87494 0.00000 0.00001 -0.04000 -0.04020 1.83474 A100 1.89561 0.00000 -0.00004 0.00457 0.00491 1.90052 A101 1.86462 0.00000 -0.00008 0.01347 0.01336 1.87798 A102 1.96211 0.00000 -0.00003 -0.02315 -0.02318 1.93893 A103 2.18952 0.00000 0.00003 -0.00663 -0.00660 2.18292 A104 2.13150 0.00000 0.00000 0.02981 0.02981 2.16131 A105 1.86044 0.00000 0.00003 -0.03070 -0.03067 1.82977 A106 1.84623 0.00000 0.00001 -0.06183 -0.06182 1.78441 A107 1.88982 0.00000 0.00002 0.00780 0.00782 1.89763 D1 3.10292 0.00000 -0.00165 0.02213 0.02110 3.12401 D2 -1.08175 0.00000 -0.00160 0.02243 0.02128 -1.06047 D3 1.01263 0.00000 -0.00181 0.02797 0.02677 1.03941 D4 -1.03550 -0.00001 -0.00115 -0.07657 -0.07771 -1.11321 D5 1.06302 -0.00001 -0.00110 -0.07628 -0.07753 0.98549 D6 -3.12578 -0.00001 -0.00130 -0.07074 -0.07203 3.08537 D7 1.03204 0.00000 -0.00181 -0.00106 -0.00334 1.02870 D8 3.13056 0.00000 -0.00176 -0.00077 -0.00316 3.12740 D9 -1.05824 0.00000 -0.00196 0.00477 0.00234 -1.05591 D10 -3.08835 0.00000 -0.00038 0.00291 0.00364 -3.08472 D11 -0.99073 0.00000 -0.00062 0.00040 0.00079 -0.98994 D12 1.10040 0.00000 -0.00037 0.00178 0.00268 1.10307 D13 1.03931 0.00000 0.00076 -0.00377 -0.00409 1.03522 D14 3.13694 0.00000 0.00052 -0.00627 -0.00694 3.12999 D15 -1.05513 0.00000 0.00077 -0.00490 -0.00505 -1.06018 D16 -1.02440 0.00000 -0.00050 -0.02168 -0.02225 -1.04665 D17 1.07323 0.00000 -0.00074 -0.02418 -0.02510 1.04812 D18 -3.11884 0.00000 -0.00049 -0.02281 -0.02321 3.14113 D19 2.21777 0.00000 -0.01876 0.02146 0.00462 2.22239 D20 -0.92788 0.00000 -0.01668 0.03215 0.01717 -0.91071 D21 -1.90973 0.00000 -0.01882 -0.02551 -0.04466 -1.95439 D22 1.22780 0.00000 -0.01674 -0.01482 -0.03212 1.19569 D23 0.15559 0.00000 -0.01768 -0.00716 -0.02608 0.12951 D24 -2.99006 0.00000 -0.01560 0.00353 -0.01354 -3.00359 D25 -3.12785 0.00000 0.00216 0.01743 0.01951 -3.10834 D26 -0.00743 0.00000 0.00183 0.01787 0.01973 0.01231 D27 0.01809 0.00000 -0.00007 0.00607 0.00591 0.02400 D28 3.13851 0.00000 -0.00040 0.00651 0.00613 -3.13854 D29 3.10479 0.00000 -0.00166 -0.02200 -0.02401 3.08078 D30 -0.04082 0.00000 0.00039 -0.01165 -0.01105 -0.05188 D31 0.03667 0.00000 -0.00029 -0.00083 -0.00105 0.03562 D32 -3.11069 0.00000 -0.00041 0.01240 0.01208 -3.09861 D33 -3.08291 0.00000 0.00004 0.00040 0.00046 -3.08245 D34 0.05292 0.00000 -0.00008 0.01363 0.01359 0.06651 D35 -2.22432 0.00000 0.00275 0.03218 0.03499 -2.18933 D36 0.89509 0.00000 0.00325 0.02525 0.02841 0.92350 D37 0.89428 0.00000 0.00240 0.03162 0.03411 0.92839 D38 -2.26950 0.00000 0.00291 0.02469 0.02753 -2.24197 D39 -0.06480 0.00000 0.00031 0.00025 0.00072 -0.06408 D40 3.08203 0.00000 0.00041 -0.01184 -0.01112 3.07091 D41 -2.34698 0.00000 -0.00036 -0.02480 -0.02531 -2.37229 D42 0.85188 0.00000 -0.00059 0.01723 0.01664 0.86853 D43 0.78921 0.00000 -0.00047 -0.01246 -0.01293 0.77627 D44 -2.29511 0.00000 -0.00070 0.02957 0.02902 -2.26609 D45 0.04207 0.00000 0.00004 -0.00614 -0.00611 0.03595 D46 -3.12958 0.00000 -0.00022 0.01330 0.01348 -3.11610 D47 0.01084 0.00000 -0.00039 0.01077 0.01002 0.02085 D48 -3.10079 0.00000 -0.00013 -0.01051 -0.01017 -3.11096 D49 -3.03580 0.00000 -0.00007 -0.00459 -0.00341 -3.03922 D50 0.61613 0.00000 0.00030 -0.05107 -0.05205 0.56407 D51 0.07854 0.00000 -0.00031 0.01353 0.01451 0.09305 D52 -2.55271 0.00000 0.00005 -0.03294 -0.03413 -2.58684 D53 0.92832 0.00000 0.00028 0.00772 0.00903 0.93735 D54 3.00992 0.00000 0.00030 -0.00862 -0.00741 3.00251 D55 -1.15939 0.00000 0.00027 0.02388 0.02560 -1.13379 D56 -2.71020 0.00000 -0.00007 0.00031 -0.00098 -2.71118 D57 -0.62860 0.00000 -0.00004 -0.01603 -0.01743 -0.64603 D58 1.48527 0.00000 -0.00007 0.01648 0.01558 1.50085 D59 -1.36121 0.00000 -0.00032 -0.00041 -0.00097 -1.36218 D60 0.67089 0.00000 -0.00027 -0.05067 -0.05269 0.61820 D61 2.95246 0.00000 -0.00028 0.02993 0.03246 2.98492 D62 2.28105 0.00000 0.00001 0.03007 0.02930 2.31035 D63 -1.97003 0.00000 0.00006 -0.02019 -0.02243 -1.99245 D64 0.31154 0.00000 0.00005 0.06041 0.06272 0.37426 D65 -3.09932 0.00000 0.00017 -0.04096 -0.04047 -3.13979 D66 -1.02732 0.00000 0.00016 -0.03534 -0.03510 -1.06242 D67 1.09391 0.00000 0.00018 -0.05131 -0.05087 1.04304 D68 1.14183 0.00000 0.00016 -0.03550 -0.03427 1.10756 D69 -3.06935 0.00000 0.00015 -0.02988 -0.02890 -3.09825 D70 -0.94813 0.00000 0.00017 -0.04586 -0.04467 -0.99280 D71 -1.16984 0.00000 0.00010 0.07622 0.07523 -1.09461 D72 0.90216 0.00000 0.00009 0.08185 0.08060 0.98276 D73 3.02338 0.00000 0.00011 0.06587 0.06483 3.08821 D74 -3.10355 0.00000 -0.00019 0.01667 0.01614 -3.08741 D75 0.04963 0.00000 -0.00009 0.00947 0.00915 0.05878 D76 -0.01737 0.00000 0.00004 -0.02321 -0.02306 -0.04043 D77 3.13581 0.00000 0.00015 -0.03041 -0.03005 3.10575 D78 3.08764 0.00000 0.00015 -0.01350 -0.01358 3.07406 D79 -0.04214 0.00000 0.00019 -0.01333 -0.01328 -0.05542 D80 0.00297 0.00000 -0.00008 0.02840 0.02832 0.03129 D81 -3.12681 0.00000 -0.00003 0.02857 0.02863 -3.09819 D82 0.01741 0.00000 0.00001 -0.00039 -0.00035 0.01706 D83 -3.12629 0.00000 0.00002 -0.00066 -0.00051 -3.12680 D84 -3.13583 0.00000 -0.00010 0.00681 0.00666 -3.12917 D85 0.00366 0.00000 -0.00008 0.00654 0.00650 0.01016 D86 -0.00308 0.00000 -0.00002 0.02028 0.02034 0.01727 D87 3.13613 0.00000 -0.00011 -0.01074 -0.01059 3.12554 D88 3.14058 0.00000 -0.00003 0.02056 0.02052 -3.12209 D89 -0.00340 0.00000 -0.00013 -0.01046 -0.01042 -0.01382 D90 -0.01088 0.00000 -0.00002 -0.01525 -0.01518 -0.02606 D91 3.13296 0.00000 0.00001 -0.01846 -0.01847 3.11449 D92 3.13310 0.00000 0.00007 0.01579 0.01613 -3.13395 D93 -0.00625 0.00000 0.00010 0.01258 0.01284 0.00659 D94 0.01083 0.00000 0.00007 -0.00960 -0.00951 0.00132 D95 3.14069 0.00000 0.00002 -0.00978 -0.00983 3.13086 D96 -3.13305 0.00000 0.00004 -0.00632 -0.00616 -3.13921 D97 -0.00319 0.00000 0.00000 -0.00650 -0.00648 -0.00967 D98 3.12236 0.00000 0.00061 0.02429 0.02512 -3.13570 D99 -0.02521 0.00000 0.00030 0.00980 0.01004 -0.01517 D100 0.00334 0.00000 0.00009 0.03022 0.03037 0.03371 D101 3.13895 0.00000 -0.00022 0.01573 0.01528 -3.12895 D102 -2.05605 0.00000 -0.00151 0.01443 0.01354 -2.04251 D103 2.10562 0.00000 -0.00150 -0.01911 -0.01998 2.08563 D104 0.04419 0.00000 -0.00139 -0.03470 -0.03703 0.00716 D105 1.09122 0.00000 -0.00122 0.02801 0.02721 1.11843 D106 -1.03029 0.00000 -0.00120 -0.00554 -0.00632 -1.03661 D107 -3.09172 0.00000 -0.00110 -0.02113 -0.02337 -3.11509 D108 3.08914 0.00000 -0.00022 0.01929 0.01997 3.10910 D109 -1.08819 0.00000 -0.00019 0.00596 0.00682 -1.08137 D110 0.94360 0.00000 -0.00018 -0.00091 0.00025 0.94385 D111 -1.13304 0.00000 -0.00027 0.03008 0.02928 -1.10377 D112 0.97282 0.00000 -0.00024 0.01674 0.01613 0.98894 D113 3.00461 0.00000 -0.00023 0.00988 0.00956 3.01417 D114 1.00209 0.00000 -0.00026 0.02655 0.02533 1.02742 D115 3.10795 0.00000 -0.00023 0.01321 0.01218 3.12013 D116 -1.14345 0.00000 -0.00022 0.00635 0.00562 -1.13783 D117 3.02689 0.00000 0.00068 -0.04490 -0.04335 2.98354 D118 0.91982 0.00000 0.00066 0.01349 0.01381 0.93363 D119 -1.21264 0.00000 0.00057 0.01816 0.01819 -1.19445 D120 -1.20540 0.00000 0.00021 -0.01337 -0.01370 -1.21910 D121 2.95491 0.00000 0.00020 -0.02905 -0.02865 2.92626 D122 0.88962 0.00000 0.00017 0.02353 0.02308 0.91270 D123 2.95947 0.00000 0.00020 -0.01131 -0.01119 2.94828 D124 0.83659 0.00000 0.00019 -0.02699 -0.02615 0.81045 D125 -1.22870 0.00000 0.00015 0.02559 0.02559 -1.20311 D126 0.94794 0.00000 0.00020 -0.01131 -0.01116 0.93679 D127 -1.17493 0.00000 0.00019 -0.02699 -0.02611 -1.20104 D128 3.04296 0.00000 0.00015 0.02559 0.02562 3.06859 D129 -3.13798 0.00000 0.00014 0.03461 0.03439 -3.10358 D130 -1.06345 0.00000 0.00024 0.02126 0.02161 -1.04184 D131 1.00053 0.00000 0.00019 0.02056 0.02088 1.02141 D132 -1.05698 0.00000 0.00014 -0.00345 -0.00351 -1.06050 D133 1.01755 0.00000 0.00024 -0.01680 -0.01630 1.00125 D134 3.08152 0.00000 0.00020 -0.01750 -0.01703 3.06450 D135 1.03514 0.00000 0.00014 0.01038 0.01013 1.04527 D136 3.10967 0.00000 0.00024 -0.00297 -0.00265 3.10701 D137 -1.10954 0.00000 0.00019 -0.00367 -0.00338 -1.11292 D138 -3.12620 0.00000 0.00033 0.02327 0.02294 -3.10326 D139 1.01263 0.00000 0.00035 0.00394 0.00449 1.01711 D140 -1.06236 0.00000 0.00039 -0.02612 -0.02526 -1.08762 D141 -2.81358 0.00000 -0.00046 0.00770 0.00678 -2.80679 D142 0.33876 0.00000 -0.00045 0.00452 0.00364 0.34240 D143 1.37966 0.00000 -0.00061 -0.00704 -0.00738 1.37229 D144 -1.75118 0.00000 -0.00060 -0.01021 -0.01052 -1.76170 D145 -0.63119 0.00000 -0.00051 -0.00431 -0.00467 -0.63586 D146 2.52115 0.00000 -0.00049 -0.00749 -0.00782 2.51334 D147 -3.10777 0.00000 0.00013 -0.03281 -0.03271 -3.14048 D148 0.02348 0.00000 0.00011 -0.03000 -0.02986 -0.00638 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.837152 0.001800 NO RMS Displacement 0.237193 0.001200 NO Predicted change in Energy=-1.714307D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.113349 -2.977502 -0.484838 2 6 0 0.138839 -4.045213 0.613843 3 1 0 0.443429 -3.648519 1.582244 4 1 0 -0.846655 -4.458462 0.710345 5 1 0 0.856372 -4.836271 0.345583 6 6 0 -0.300041 -3.607649 -1.831174 7 1 0 -0.264493 -2.863271 -2.631030 8 1 0 0.364495 -4.429859 -2.107085 9 1 0 -1.327121 -4.018530 -1.805340 10 6 0 -0.891386 -1.865679 -0.277497 11 6 0 -0.456822 -0.486510 -0.334602 12 6 0 -1.443431 0.458250 -0.091161 13 7 0 -2.757671 0.052305 0.231109 14 6 0 -3.036548 -1.264876 0.219724 15 7 0 -2.144022 -2.251241 -0.039676 16 7 0 -4.340636 -1.738488 0.502871 17 6 0 -4.381085 -3.217467 0.569938 18 1 0 -3.618928 -3.528306 1.285398 19 1 0 -5.348794 -3.518536 0.921950 20 1 0 -4.156501 -3.726595 -0.389509 21 16 0 -5.702599 -0.696064 0.014229 22 6 0 -5.684076 0.531647 1.316769 23 1 0 -6.495446 1.237729 1.117926 24 1 0 -5.854140 -0.002893 2.249130 25 1 0 -4.714263 1.025226 1.297600 26 8 0 -5.421549 -0.012824 -1.210725 27 8 0 -6.979627 -1.347686 0.154467 28 6 0 -1.250099 1.950937 -0.146162 29 6 0 -1.805169 2.739262 0.872037 30 6 0 -1.710948 4.122114 0.834689 31 6 0 -1.069974 4.739025 -0.245839 32 6 0 -0.544511 4.007519 -1.289302 33 6 0 -0.638548 2.600570 -1.231438 34 1 0 -0.239242 2.014226 -2.048481 35 1 0 -0.074924 4.512706 -2.126769 36 9 0 -1.004708 6.085721 -0.273956 37 1 0 -2.128345 4.731552 1.629088 38 1 0 -2.309596 2.253472 1.698558 39 6 0 0.987143 -0.240581 -0.616925 40 6 0 1.778001 0.469365 0.120666 41 6 0 3.245046 0.699823 -0.210520 42 6 0 4.025821 0.067066 0.930402 43 6 0 5.562696 0.082577 0.889794 44 6 0 6.206920 -0.857709 -0.217996 45 6 0 7.714432 -0.889098 -0.232337 46 8 0 8.175368 -1.343882 -1.402893 47 1 0 9.131147 -1.327440 -1.313890 48 8 0 8.434186 -0.553692 0.700047 49 1 0 5.899412 -1.900425 -0.039392 50 1 0 5.850661 -0.574153 -1.207445 51 8 0 5.898365 -0.288348 2.140896 52 1 0 6.860271 -0.241366 2.116697 53 1 0 5.905765 1.112908 0.721127 54 1 0 3.755219 0.592976 1.857626 55 1 0 3.687790 -0.976175 1.023921 56 8 0 3.433990 2.078666 -0.367602 57 1 0 4.384821 2.256800 -0.436397 58 1 0 3.528105 0.190424 -1.154920 59 1 0 1.442587 0.979313 1.039057 60 1 0 1.443711 -0.699440 -1.486781 61 1 0 1.121394 -2.582692 -0.533345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1626113 0.0541539 0.0431444 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3595.6297248904 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.38D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.013643 0.000355 -0.021599 Ang= -2.93 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.71353098 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0079 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001250314 0.007758334 0.015406582 2 6 -0.004953171 -0.001687176 -0.005295726 3 1 0.002725224 -0.001355111 -0.003598625 4 1 0.007737093 0.001186220 0.013631058 5 1 0.003072220 0.002950437 0.000351006 6 6 -0.007428122 0.000764031 0.006273435 7 1 -0.001609966 0.002147884 -0.000272741 8 1 -0.003155734 -0.001965263 -0.000064357 9 1 -0.000474671 -0.005200076 -0.007833878 10 6 0.007431377 -0.010047784 -0.018330924 11 6 -0.012554935 -0.007835505 0.027941111 12 6 0.031611992 0.020185596 0.018363184 13 7 -0.021845429 -0.012704730 -0.009546312 14 6 -0.010196378 0.002296531 -0.017315363 15 7 -0.000437412 -0.000575045 -0.018326430 16 7 -0.009843842 0.000551169 -0.008893226 17 6 0.000013384 0.009605076 0.003304066 18 1 0.002109647 0.000946713 0.001494275 19 1 0.010984876 0.005181354 0.007721521 20 1 0.008892558 0.000150236 -0.006333277 21 16 0.021639135 -0.021492566 -0.019534437 22 6 -0.002016199 -0.009299751 -0.001979595 23 1 -0.002311109 0.000475900 0.002478943 24 1 0.003637455 -0.002037194 -0.002180241 25 1 0.001250728 -0.001018790 -0.001288780 26 8 -0.035680527 0.020698057 -0.014123345 27 8 0.003817742 -0.005708075 0.039929246 28 6 -0.000558375 0.003031219 0.008549491 29 6 -0.000441764 -0.000806377 -0.000111860 30 6 -0.000233810 0.001286761 -0.006044838 31 6 0.012090244 -0.001536053 0.002849803 32 6 -0.008009142 -0.004625662 0.014474851 33 6 0.002120442 -0.000408566 -0.006729287 34 1 -0.002177334 0.000005960 0.000248453 35 1 -0.000220638 -0.000169057 0.000811772 36 9 -0.000923476 -0.000712968 -0.000075505 37 1 0.000008129 0.000445710 -0.001062508 38 1 0.001132428 -0.000515237 0.000343558 39 6 0.004930069 0.033147955 0.032220533 40 6 0.006203387 -0.027358866 -0.054329814 41 6 -0.002156052 0.000055161 0.020594850 42 6 -0.004485261 -0.001192818 -0.002033976 43 6 -0.017211672 0.043770218 0.008665524 44 6 0.019493920 0.001145594 -0.001362786 45 6 0.020381605 -0.002087687 -0.007950531 46 8 0.001953553 0.004570295 0.002565596 47 1 -0.014410473 -0.010355741 -0.005665508 48 8 -0.004587551 0.008114437 0.005701852 49 1 0.003542326 0.003114570 -0.000745704 50 1 -0.002611506 0.003437086 0.001572784 51 8 0.008085000 -0.048767217 0.002775092 52 1 -0.002249213 -0.019515963 -0.002944533 53 1 -0.006031594 0.006886301 -0.005085044 54 1 -0.001915154 -0.000878830 0.002291615 55 1 0.000442794 -0.002417703 -0.002893892 56 8 0.004927105 0.001930010 -0.016501374 57 1 0.000241497 -0.000291920 -0.000160508 58 1 0.004902510 0.002448459 0.004442104 59 1 -0.007352071 0.003172040 0.003354676 60 1 -0.001547311 0.007150111 0.005656558 61 1 -0.004498237 0.003958306 -0.005398612 ------------------------------------------------------------------- Cartesian Forces: Max 0.054329814 RMS 0.011780505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064351711 RMS 0.009537089 Search for a local minimum. Step number 55 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 54 ITU= 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 ITU= 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99991. Iteration 1 RMS(Cart)= 0.22573316 RMS(Int)= 0.00715370 Iteration 2 RMS(Cart)= 0.02111137 RMS(Int)= 0.00006489 Iteration 3 RMS(Cart)= 0.00019172 RMS(Int)= 0.00000007 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89551 0.00471 0.01280 0.00000 0.01280 2.90832 R2 2.91569 0.00314 -0.00250 0.00000 -0.00250 2.91319 R3 2.85882 0.00756 0.01789 0.00000 0.01789 2.87671 R4 2.04787 0.00470 0.02044 0.00000 0.02044 2.06831 R5 2.05966 0.00416 0.01123 0.00000 0.01123 2.07090 R6 2.02764 0.01485 0.03921 0.00000 0.03921 2.06685 R7 2.08092 -0.00370 -0.00998 0.00000 -0.00998 2.07094 R8 2.06589 0.00228 0.00568 0.00000 0.00568 2.07157 R9 2.06471 0.00333 0.00635 0.00000 0.00635 2.07106 R10 2.09102 -0.00823 -0.02222 0.00000 -0.02222 2.06879 R11 2.73470 -0.01379 -0.06589 0.00000 -0.06589 2.66881 R12 2.51718 -0.00633 0.01481 0.00000 0.01481 2.53199 R13 2.62205 0.00673 0.05764 0.00000 0.05764 2.67969 R14 2.81894 -0.00467 -0.01746 0.00000 -0.01746 2.80148 R15 2.66972 -0.04750 -0.13678 0.00000 -0.13678 2.53294 R16 2.84623 -0.01321 -0.02784 0.00000 -0.02784 2.81839 R17 2.54438 -0.02400 -0.01930 0.00000 -0.01930 2.52508 R18 2.56112 -0.00320 -0.04097 0.00000 -0.04097 2.52015 R19 2.67590 0.00143 -0.02631 0.00000 -0.02631 2.64959 R20 2.79878 -0.00486 -0.01721 0.00000 -0.01721 2.78157 R21 3.37006 -0.02101 -0.08418 0.00000 -0.08418 3.28587 R22 2.06092 -0.00123 0.00088 0.00000 0.00088 2.06180 R23 2.02740 0.01421 0.02882 0.00000 0.02882 2.05622 R24 2.09597 -0.00998 -0.02713 0.00000 -0.02713 2.06884 R25 3.38268 0.00587 0.01632 0.00000 0.01632 3.39899 R26 2.70325 0.04139 0.05899 0.00000 0.05899 2.76223 R27 2.72218 0.03145 0.04659 0.00000 0.04659 2.76876 R28 2.06699 -0.00150 -0.00186 0.00000 -0.00186 2.06514 R29 2.05620 0.00242 0.00556 0.00000 0.00556 2.06177 R30 2.05670 0.00082 0.00025 0.00000 0.00025 2.05695 R31 2.64986 0.00387 0.00193 0.00000 0.00193 2.65178 R32 2.65494 -0.00568 -0.00407 0.00000 -0.00407 2.65087 R33 2.62022 0.00197 0.01230 0.00000 0.01230 2.63252 R34 2.04717 0.00121 0.00396 0.00000 0.00396 2.05113 R35 2.64492 -0.00610 -0.01832 0.00000 -0.01832 2.62660 R36 2.04990 0.00036 0.00044 0.00000 0.00044 2.05034 R37 2.60483 0.00854 0.02227 0.00000 0.02227 2.62710 R38 2.54843 -0.00037 -0.00033 0.00000 -0.00033 2.54810 R39 2.66692 -0.01323 -0.03610 0.00000 -0.03610 2.63082 R40 2.05022 -0.00038 -0.00058 0.00000 -0.00058 2.04965 R41 2.04475 0.00210 0.00443 0.00000 0.00443 2.04918 R42 2.44464 0.05911 0.08299 0.00000 0.08299 2.52763 R43 2.04898 0.00407 0.01256 0.00000 0.01256 2.06155 R44 2.87525 -0.00407 -0.03273 0.00000 -0.03273 2.84252 R45 2.08384 -0.00859 -0.02624 0.00000 -0.02624 2.05760 R46 2.87319 0.01348 0.03893 0.00000 0.03893 2.91211 R47 2.64668 0.01673 0.05906 0.00000 0.05906 2.70575 R48 2.09709 -0.00209 -0.01172 0.00000 -0.01172 2.08537 R49 2.90544 0.00254 -0.00880 0.00000 -0.00880 2.89664 R50 2.07831 -0.00228 -0.00696 0.00000 -0.00696 2.07135 R51 2.07987 -0.00239 -0.00603 0.00000 -0.00603 2.07384 R52 3.00363 -0.02373 -0.09209 0.00000 -0.09209 2.91154 R53 2.54624 0.06435 0.12999 0.00000 0.12999 2.67623 R54 2.07674 0.00685 0.01378 0.00000 0.01378 2.09052 R55 2.84953 -0.00020 0.00817 0.00000 0.00817 2.85770 R56 2.08189 -0.00140 -0.00551 0.00000 -0.00551 2.07638 R57 2.05827 0.00405 0.01178 0.00000 0.01178 2.07005 R58 2.52792 0.00926 0.01979 0.00000 0.01979 2.54771 R59 2.31434 -0.01068 -0.01281 0.00000 -0.01281 2.30153 R60 1.81424 0.01798 0.03164 0.00000 0.03164 1.84588 R61 1.82048 0.01423 0.02240 0.00000 0.02240 1.84288 R62 1.83269 0.00008 0.00015 0.00000 0.00015 1.83283 A1 1.92362 -0.00169 0.01593 0.00000 0.01593 1.93954 A2 2.00965 -0.01144 -0.07037 0.00000 -0.07037 1.93928 A3 1.84470 0.00741 0.03610 0.00000 0.03610 1.88080 A4 1.81502 0.01469 0.10550 0.00000 0.10550 1.92052 A5 1.93795 -0.00706 -0.04565 0.00000 -0.04565 1.89230 A6 1.93496 -0.00265 -0.04528 0.00000 -0.04528 1.88968 A7 1.96939 -0.00397 -0.02628 0.00000 -0.02628 1.94311 A8 1.89398 0.00738 0.03695 0.00000 0.03695 1.93093 A9 1.91425 -0.00045 0.00698 0.00000 0.00698 1.92123 A10 1.89330 -0.00144 -0.00649 0.00000 -0.00649 1.88681 A11 1.87111 0.00190 0.01429 0.00000 0.01429 1.88540 A12 1.92166 -0.00367 -0.02672 0.00000 -0.02672 1.89494 A13 1.93011 0.00319 0.01838 0.00000 0.01838 1.94849 A14 1.94415 -0.00032 -0.01857 0.00000 -0.01857 1.92558 A15 1.96057 -0.00668 -0.03506 0.00000 -0.03506 1.92550 A16 1.88374 -0.00094 0.00240 0.00000 0.00240 1.88614 A17 1.87560 0.00138 0.00806 0.00000 0.00806 1.88365 A18 1.86608 0.00359 0.02678 0.00000 0.02678 1.89286 A19 2.08928 0.01675 0.05562 0.00000 0.05562 2.14490 A20 2.02228 -0.00206 -0.01510 0.00000 -0.01510 2.00718 A21 2.17159 -0.01469 -0.04049 0.00000 -0.04049 2.13110 A22 2.01359 -0.00033 0.00536 0.00000 0.00536 2.01895 A23 2.04347 0.01774 0.05756 0.00000 0.05756 2.10103 A24 2.22590 -0.01741 -0.06291 0.00000 -0.06291 2.16300 A25 2.10116 0.00898 0.01823 0.00000 0.01823 2.11939 A26 2.18600 -0.00370 -0.01912 0.00000 -0.01912 2.16688 A27 1.99601 -0.00528 0.00090 0.00000 0.00090 1.99690 A28 2.06219 -0.00193 -0.01072 0.00000 -0.01072 2.05147 A29 2.18609 0.00387 0.01315 0.00000 0.01315 2.19924 A30 2.11327 -0.02535 -0.06866 0.00000 -0.06866 2.04461 A31 1.98378 0.02148 0.05519 0.00000 0.05519 2.03897 A32 2.02952 0.00411 0.01471 0.00000 0.01471 2.04424 A33 1.94787 0.03923 0.11595 0.00000 0.11595 2.06383 A34 2.04097 -0.00364 0.03546 0.00000 0.03546 2.07643 A35 2.18372 -0.03667 -0.15373 0.00000 -0.15373 2.02999 A36 1.87051 0.00362 0.01615 0.00000 0.01615 1.88665 A37 1.89623 -0.00254 -0.00632 0.00000 -0.00632 1.88992 A38 1.99729 -0.00597 -0.04300 0.00000 -0.04300 1.95429 A39 1.91253 0.00015 0.00920 0.00000 0.00920 1.92174 A40 1.87041 0.00288 0.02548 0.00000 0.02548 1.89589 A41 1.91522 0.00214 0.00000 0.00000 0.00000 1.91522 A42 1.76565 0.00125 0.03841 0.00000 0.03841 1.80406 A43 1.94311 -0.00536 -0.02392 0.00000 -0.02392 1.91919 A44 1.96703 -0.02161 -0.13917 0.00000 -0.13917 1.82786 A45 1.86867 0.00876 0.03645 0.00000 0.03645 1.90512 A46 1.82202 0.01538 0.06034 0.00000 0.06034 1.88235 A47 2.06416 0.00534 0.03750 0.00000 0.03750 2.10166 A48 1.87841 -0.00625 -0.02846 0.00000 -0.02846 1.84995 A49 1.85976 0.00658 0.03090 0.00000 0.03090 1.89066 A50 1.88331 0.00279 0.00286 0.00000 0.00286 1.88617 A51 1.93580 -0.00065 -0.00550 0.00000 -0.00550 1.93030 A52 1.94447 0.00078 0.00315 0.00000 0.00315 1.94761 A53 1.95752 -0.00304 -0.00286 0.00000 -0.00286 1.95466 A54 2.07126 0.00340 0.01138 0.00000 0.01138 2.08264 A55 2.14402 -0.00663 -0.01625 0.00000 -0.01625 2.12777 A56 2.06379 0.00335 0.00760 0.00000 0.00760 2.07139 A57 2.11090 -0.00085 0.00275 0.00000 0.00275 2.11365 A58 2.07855 0.00086 0.00157 0.00000 0.00157 2.08012 A59 2.09373 -0.00001 -0.00437 0.00000 -0.00437 2.08936 A60 2.08461 -0.00429 -0.01564 0.00000 -0.01564 2.06897 A61 2.11115 0.00327 0.01367 0.00000 0.01367 2.12482 A62 2.08742 0.00102 0.00197 0.00000 0.00197 2.08939 A63 2.12361 0.00133 0.00509 0.00000 0.00509 2.12869 A64 2.06964 0.00019 0.00761 0.00000 0.00761 2.07725 A65 2.08946 -0.00148 -0.01222 0.00000 -0.01222 2.07724 A66 2.06306 0.00253 0.00993 0.00000 0.00993 2.07299 A67 2.09697 -0.00048 -0.00806 0.00000 -0.00806 2.08890 A68 2.12316 -0.00205 -0.00187 0.00000 -0.00187 2.12129 A69 2.11958 -0.00203 -0.00910 0.00000 -0.00910 2.11049 A70 2.08675 0.00142 0.00572 0.00000 0.00572 2.09246 A71 2.07679 0.00061 0.00338 0.00000 0.00338 2.08018 A72 2.18259 0.00119 0.01610 0.00000 0.01610 2.19869 A73 2.08250 -0.00877 -0.05734 0.00000 -0.05734 2.02517 A74 2.01777 0.00759 0.04136 0.00000 0.04136 2.05913 A75 2.15133 0.00595 0.01361 0.00000 0.01361 2.16494 A76 2.14444 -0.00417 -0.03711 0.00000 -0.03711 2.10733 A77 1.98725 -0.00177 0.02365 0.00000 0.02365 2.01090 A78 1.84291 0.01603 0.08749 0.00000 0.08749 1.93039 A79 1.87927 -0.00437 -0.02705 0.00000 -0.02705 1.85222 A80 1.94083 -0.00777 -0.04815 0.00000 -0.04815 1.89269 A81 2.00932 -0.00992 -0.05646 0.00000 -0.05646 1.95286 A82 1.89292 -0.00016 0.02175 0.00000 0.02175 1.91467 A83 1.89869 0.00584 0.02066 0.00000 0.02066 1.91935 A84 2.08208 -0.00716 -0.05812 0.00000 -0.05812 2.02396 A85 1.88314 0.00306 0.01097 0.00000 0.01097 1.89411 A86 1.87603 0.00393 0.03173 0.00000 0.03173 1.90776 A87 1.83733 0.00163 0.03352 0.00000 0.03352 1.87086 A88 1.89527 0.00057 -0.00243 0.00000 -0.00243 1.89285 A89 1.88184 -0.00187 -0.01365 0.00000 -0.01365 1.86819 A90 2.00159 -0.01041 -0.03492 0.00000 -0.03492 1.96667 A91 1.79437 0.01667 0.06533 0.00000 0.06533 1.85971 A92 1.90240 0.00048 0.00713 0.00000 0.00713 1.90953 A93 1.96419 -0.00771 -0.03157 0.00000 -0.03157 1.93262 A94 1.89772 0.00142 -0.01442 0.00000 -0.01442 1.88331 A95 1.89952 0.00049 0.01224 0.00000 0.01224 1.91176 A96 2.00882 -0.01823 -0.04918 0.00000 -0.04918 1.95964 A97 1.91112 0.00073 -0.00984 0.00000 -0.00984 1.90128 A98 1.92470 0.00732 0.03864 0.00000 0.03864 1.96334 A99 1.83474 0.00873 0.04019 0.00000 0.04019 1.87494 A100 1.90052 0.00515 -0.00491 0.00000 -0.00491 1.89561 A101 1.87798 -0.00304 -0.01336 0.00000 -0.01336 1.86462 A102 1.93893 0.01032 0.02318 0.00000 0.02318 1.96211 A103 2.18292 -0.00251 0.00660 0.00000 0.00660 2.18952 A104 2.16131 -0.00781 -0.02980 0.00000 -0.02980 2.13151 A105 1.82977 0.00863 0.03067 0.00000 0.03067 1.86044 A106 1.78441 0.02515 0.06181 0.00000 0.06181 1.84623 A107 1.89763 0.00011 -0.00782 0.00000 -0.00782 1.88982 D1 3.12401 -0.00541 -0.02109 0.00000 -0.02109 3.10292 D2 -1.06047 -0.00470 -0.02128 0.00000 -0.02128 -1.08175 D3 1.03941 -0.00494 -0.02677 0.00000 -0.02677 1.01264 D4 -1.11321 0.00475 0.07770 0.00000 0.07770 -1.03551 D5 0.98549 0.00546 0.07752 0.00000 0.07752 1.06301 D6 3.08537 0.00523 0.07202 0.00000 0.07202 -3.12579 D7 1.02870 -0.00043 0.00334 0.00000 0.00334 1.03204 D8 3.12740 0.00028 0.00316 0.00000 0.00316 3.13056 D9 -1.05591 0.00005 -0.00234 0.00000 -0.00234 -1.05824 D10 -3.08472 -0.00362 -0.00364 0.00000 -0.00364 -3.08835 D11 -0.98994 -0.00287 -0.00079 0.00000 -0.00079 -0.99073 D12 1.10307 -0.00310 -0.00267 0.00000 -0.00267 1.10040 D13 1.03522 0.00203 0.00409 0.00000 0.00409 1.03931 D14 3.12999 0.00277 0.00694 0.00000 0.00694 3.13694 D15 -1.06018 0.00255 0.00505 0.00000 0.00505 -1.05513 D16 -1.04665 0.00018 0.02225 0.00000 0.02225 -1.02440 D17 1.04812 0.00092 0.02510 0.00000 0.02510 1.07322 D18 3.14113 0.00070 0.02321 0.00000 0.02321 -3.11884 D19 2.22239 0.00033 -0.00462 0.00000 -0.00462 2.21777 D20 -0.91071 -0.00013 -0.01716 0.00000 -0.01716 -0.92788 D21 -1.95439 0.00193 0.04466 0.00000 0.04466 -1.90973 D22 1.19569 0.00146 0.03211 0.00000 0.03211 1.22780 D23 0.12951 0.00074 0.02608 0.00000 0.02608 0.15559 D24 -3.00359 0.00028 0.01353 0.00000 0.01353 -2.99006 D25 -3.10834 -0.00056 -0.01951 0.00000 -0.01951 -3.12785 D26 0.01231 -0.00055 -0.01973 0.00000 -0.01973 -0.00742 D27 0.02400 0.00003 -0.00591 0.00000 -0.00591 0.01809 D28 -3.13854 0.00004 -0.00613 0.00000 -0.00613 3.13851 D29 3.08078 0.00143 0.02401 0.00000 0.02401 3.10479 D30 -0.05188 0.00076 0.01105 0.00000 0.01105 -0.04083 D31 0.03562 -0.00029 0.00105 0.00000 0.00105 0.03667 D32 -3.09861 -0.00085 -0.01208 0.00000 -0.01208 -3.11069 D33 -3.08245 -0.00083 -0.00046 0.00000 -0.00046 -3.08291 D34 0.06651 -0.00140 -0.01359 0.00000 -0.01359 0.05292 D35 -2.18933 -0.00089 -0.03499 0.00000 -0.03499 -2.22432 D36 0.92350 0.00025 -0.02841 0.00000 -0.02841 0.89509 D37 0.92839 -0.00055 -0.03411 0.00000 -0.03411 0.89428 D38 -2.24197 0.00059 -0.02753 0.00000 -0.02753 -2.26949 D39 -0.06408 0.00005 -0.00072 0.00000 -0.00072 -0.06480 D40 3.07091 0.00056 0.01112 0.00000 0.01112 3.08203 D41 -2.37229 -0.00006 0.02531 0.00000 0.02531 -2.34699 D42 0.86853 -0.00164 -0.01664 0.00000 -0.01664 0.85189 D43 0.77627 -0.00064 0.01293 0.00000 0.01293 0.78921 D44 -2.26609 -0.00223 -0.02901 0.00000 -0.02901 -2.29511 D45 0.03595 0.00049 0.00611 0.00000 0.00611 0.04207 D46 -3.11610 -0.00070 -0.01348 0.00000 -0.01348 -3.12958 D47 0.02085 -0.00049 -0.01002 0.00000 -0.01002 0.01084 D48 -3.11096 0.00086 0.01017 0.00000 0.01017 -3.10079 D49 -3.03922 -0.00480 0.00341 0.00000 0.00341 -3.03581 D50 0.56407 0.00742 0.05205 0.00000 0.05205 0.61612 D51 0.09305 -0.00592 -0.01451 0.00000 -0.01451 0.07855 D52 -2.58684 0.00631 0.03413 0.00000 0.03413 -2.55271 D53 0.93735 0.00132 -0.00903 0.00000 -0.00903 0.92832 D54 3.00251 0.00214 0.00741 0.00000 0.00741 3.00992 D55 -1.13379 -0.00118 -0.02560 0.00000 -0.02560 -1.15939 D56 -2.71118 0.00097 0.00098 0.00000 0.00098 -2.71020 D57 -0.64603 0.00179 0.01743 0.00000 0.01743 -0.62860 D58 1.50085 -0.00153 -0.01558 0.00000 -0.01558 1.48527 D59 -1.36218 0.00541 0.00097 0.00000 0.00097 -1.36121 D60 0.61820 0.01398 0.05269 0.00000 0.05269 0.67089 D61 2.98492 -0.00484 -0.03246 0.00000 -0.03246 2.95246 D62 2.31035 -0.00443 -0.02930 0.00000 -0.02930 2.28106 D63 -1.99245 0.00414 0.02242 0.00000 0.02242 -1.97003 D64 0.37426 -0.01467 -0.06272 0.00000 -0.06272 0.31154 D65 -3.13979 0.00497 0.04047 0.00000 0.04047 -3.09932 D66 -1.06242 0.00446 0.03510 0.00000 0.03510 -1.02732 D67 1.04304 0.00600 0.05086 0.00000 0.05086 1.09390 D68 1.10756 0.00710 0.03427 0.00000 0.03427 1.14183 D69 -3.09825 0.00658 0.02890 0.00000 0.02890 -3.06935 D70 -0.99280 0.00812 0.04467 0.00000 0.04467 -0.94813 D71 -1.09461 -0.01268 -0.07522 0.00000 -0.07522 -1.16983 D72 0.98276 -0.01319 -0.08059 0.00000 -0.08059 0.90217 D73 3.08821 -0.01166 -0.06482 0.00000 -0.06482 3.02339 D74 -3.08741 -0.00035 -0.01614 0.00000 -0.01614 -3.10354 D75 0.05878 -0.00041 -0.00915 0.00000 -0.00915 0.04963 D76 -0.04043 0.00059 0.02306 0.00000 0.02306 -0.01737 D77 3.10575 0.00052 0.03005 0.00000 0.03005 3.13580 D78 3.07406 0.00085 0.01358 0.00000 0.01358 3.08764 D79 -0.05542 0.00065 0.01328 0.00000 0.01328 -0.04214 D80 0.03129 -0.00073 -0.02832 0.00000 -0.02832 0.00297 D81 -3.09819 -0.00093 -0.02862 0.00000 -0.02862 -3.12681 D82 0.01706 -0.00005 0.00035 0.00000 0.00035 0.01741 D83 -3.12680 -0.00013 0.00051 0.00000 0.00051 -3.12629 D84 -3.12917 0.00002 -0.00666 0.00000 -0.00666 -3.13583 D85 0.01016 -0.00006 -0.00650 0.00000 -0.00650 0.00366 D86 0.01727 -0.00069 -0.02034 0.00000 -0.02034 -0.00307 D87 3.12554 0.00039 0.01059 0.00000 0.01059 3.13613 D88 -3.12209 -0.00061 -0.02052 0.00000 -0.02052 3.14058 D89 -0.01382 0.00047 0.01042 0.00000 0.01042 -0.00341 D90 -0.02606 0.00048 0.01517 0.00000 0.01517 -0.01088 D91 3.11449 0.00061 0.01847 0.00000 0.01847 3.13295 D92 -3.13395 -0.00064 -0.01613 0.00000 -0.01613 3.13310 D93 0.00659 -0.00051 -0.01284 0.00000 -0.01284 -0.00625 D94 0.00132 0.00016 0.00951 0.00000 0.00951 0.01083 D95 3.13086 0.00036 0.00983 0.00000 0.00983 3.14069 D96 -3.13921 0.00003 0.00616 0.00000 0.00616 -3.13305 D97 -0.00967 0.00023 0.00648 0.00000 0.00648 -0.00319 D98 -3.13570 -0.00126 -0.02512 0.00000 -0.02512 3.12236 D99 -0.01517 -0.00051 -0.01004 0.00000 -0.01004 -0.02521 D100 0.03371 -0.00212 -0.03036 0.00000 -0.03036 0.00334 D101 -3.12895 -0.00137 -0.01528 0.00000 -0.01528 3.13895 D102 -2.04251 -0.00313 -0.01354 0.00000 -0.01354 -2.05605 D103 2.08563 0.00190 0.01998 0.00000 0.01998 2.10562 D104 0.00716 0.00200 0.03703 0.00000 0.03703 0.04419 D105 1.11843 -0.00378 -0.02721 0.00000 -0.02721 1.09123 D106 -1.03661 0.00125 0.00632 0.00000 0.00632 -1.03030 D107 -3.11509 0.00135 0.02337 0.00000 0.02337 -3.09172 D108 3.10910 -0.00029 -0.01996 0.00000 -0.01996 3.08914 D109 -1.08137 -0.00054 -0.00682 0.00000 -0.00682 -1.08819 D110 0.94385 0.00086 -0.00025 0.00000 -0.00025 0.94360 D111 -1.10377 -0.00042 -0.02927 0.00000 -0.02927 -1.13304 D112 0.98894 -0.00066 -0.01613 0.00000 -0.01613 0.97282 D113 3.01417 0.00073 -0.00956 0.00000 -0.00956 3.00461 D114 1.02742 0.00024 -0.02533 0.00000 -0.02533 1.00209 D115 3.12013 -0.00001 -0.01218 0.00000 -0.01218 3.10795 D116 -1.13783 0.00139 -0.00562 0.00000 -0.00562 -1.14345 D117 2.98354 0.00634 0.04334 0.00000 0.04334 3.02688 D118 0.93363 -0.00482 -0.01381 0.00000 -0.01381 0.91982 D119 -1.19445 -0.00221 -0.01819 0.00000 -0.01819 -1.21264 D120 -1.21910 0.00070 0.01370 0.00000 0.01370 -1.20540 D121 2.92626 0.00458 0.02865 0.00000 0.02865 2.95491 D122 0.91270 -0.00432 -0.02308 0.00000 -0.02308 0.88962 D123 2.94828 0.00003 0.01119 0.00000 0.01119 2.95946 D124 0.81045 0.00391 0.02614 0.00000 0.02614 0.83659 D125 -1.20311 -0.00499 -0.02559 0.00000 -0.02559 -1.22870 D126 0.93679 0.00110 0.01115 0.00000 0.01115 0.94794 D127 -1.20104 0.00498 0.02611 0.00000 0.02611 -1.17493 D128 3.06859 -0.00392 -0.02562 0.00000 -0.02562 3.04296 D129 -3.10358 -0.00471 -0.03439 0.00000 -0.03439 -3.13797 D130 -1.04184 -0.00487 -0.02160 0.00000 -0.02160 -1.06344 D131 1.02141 -0.00376 -0.02088 0.00000 -0.02088 1.00053 D132 -1.06050 0.00413 0.00351 0.00000 0.00351 -1.05698 D133 1.00125 0.00397 0.01630 0.00000 0.01630 1.01755 D134 3.06450 0.00508 0.01702 0.00000 0.01702 3.08152 D135 1.04527 0.00077 -0.01013 0.00000 -0.01013 1.03514 D136 3.10701 0.00062 0.00265 0.00000 0.00265 3.10967 D137 -1.11292 0.00173 0.00338 0.00000 0.00338 -1.10954 D138 -3.10326 -0.00566 -0.02293 0.00000 -0.02293 -3.12620 D139 1.01711 0.00037 -0.00449 0.00000 -0.00449 1.01263 D140 -1.08762 0.00320 0.02525 0.00000 0.02525 -1.06237 D141 -2.80679 -0.00193 -0.00678 0.00000 -0.00678 -2.81358 D142 0.34240 -0.00106 -0.00364 0.00000 -0.00364 0.33876 D143 1.37229 0.00178 0.00738 0.00000 0.00738 1.37966 D144 -1.76170 0.00264 0.01052 0.00000 0.01052 -1.75118 D145 -0.63586 -0.00149 0.00467 0.00000 0.00467 -0.63119 D146 2.51334 -0.00062 0.00781 0.00000 0.00781 2.52115 D147 -3.14048 0.00128 0.03271 0.00000 0.03271 -3.10777 D148 -0.00638 0.00046 0.02986 0.00000 0.02986 0.02348 Item Value Threshold Converged? Maximum Force 0.064352 0.000450 NO RMS Force 0.009537 0.000300 NO Maximum Displacement 0.837063 0.001800 NO RMS Displacement 0.237171 0.001200 NO Predicted change in Energy=-7.405281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166833 -3.210746 -0.394095 2 6 0 -0.338375 -4.183136 0.786413 3 1 0 -0.064303 -3.709653 1.735957 4 1 0 -1.376526 -4.519113 0.861299 5 1 0 0.303287 -5.060587 0.647375 6 6 0 -0.500776 -3.897908 -1.733054 7 1 0 -0.329808 -3.228904 -2.584474 8 1 0 0.123099 -4.788507 -1.869932 9 1 0 -1.551502 -4.204726 -1.751303 10 6 0 -1.032163 -1.971367 -0.213803 11 6 0 -0.516527 -0.658636 -0.287068 12 6 0 -1.455856 0.382994 -0.078552 13 7 0 -2.737758 0.120416 0.211945 14 6 0 -3.118738 -1.160278 0.223866 15 7 0 -2.329419 -2.215013 0.016463 16 7 0 -4.464740 -1.424661 0.514151 17 6 0 -4.881690 -2.827937 0.667725 18 1 0 -4.227581 -3.297194 1.404165 19 1 0 -5.911325 -2.841599 1.019352 20 1 0 -4.804783 -3.383367 -0.272558 21 16 0 -5.680976 -0.316409 -0.047994 22 6 0 -5.574373 1.046072 1.121406 23 1 0 -6.355969 1.752980 0.832184 24 1 0 -5.762149 0.654580 2.122327 25 1 0 -4.583207 1.487737 1.035755 26 8 0 -5.335231 0.168937 -1.382723 27 8 0 -6.951356 -1.008672 0.183558 28 6 0 -1.125244 1.835509 -0.151061 29 6 0 -1.599095 2.698970 0.848461 30 6 0 -1.350588 4.068589 0.793415 31 6 0 -0.637250 4.571196 -0.288465 32 6 0 -0.166699 3.748833 -1.305793 33 6 0 -0.408953 2.380155 -1.227203 34 1 0 -0.045654 1.732613 -2.017508 35 1 0 0.379141 4.181595 -2.137171 36 9 0 -0.396792 5.896327 -0.354631 37 1 0 -1.699946 4.743699 1.567613 38 1 0 -2.158984 2.286885 1.682024 39 6 0 0.926705 -0.433057 -0.539922 40 6 0 1.744656 0.325165 0.198406 41 6 0 3.210890 0.505019 -0.085185 42 6 0 4.059151 -0.030267 1.084720 43 6 0 5.578870 0.027000 0.893008 44 6 0 6.079885 -0.958515 -0.180100 45 6 0 7.580373 -0.898051 -0.358215 46 8 0 7.980799 -1.429132 -1.530916 47 1 0 8.956011 -1.374859 -1.543231 48 8 0 8.369601 -0.440236 0.448534 49 1 0 5.826228 -1.981842 0.129353 50 1 0 5.605388 -0.794682 -1.153735 51 8 0 6.155802 -0.267337 2.152425 52 1 0 7.120656 -0.213864 2.021161 53 1 0 5.871874 1.047170 0.581230 54 1 0 3.823499 0.554057 1.981656 55 1 0 3.774330 -1.069267 1.293775 56 8 0 3.407325 1.908643 -0.288565 57 1 0 4.359519 2.073787 -0.370705 58 1 0 3.458430 -0.047755 -1.007649 59 1 0 1.369599 0.868426 1.064292 60 1 0 1.349692 -0.955655 -1.399043 61 1 0 0.881394 -2.896794 -0.418458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687737 0.0544959 0.0438144 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4724405303 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.013642 -0.000355 0.021597 Ang= 2.93 deg. 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(RB3LYP) = -1968.75634619 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008992 -0.000003468 -0.000006396 2 6 -0.000000377 -0.000000847 0.000003658 3 1 -0.000002397 -0.000001957 0.000001104 4 1 0.000000551 0.000003667 -0.000004708 5 1 0.000000121 0.000002892 0.000000345 6 6 -0.000001098 0.000011004 0.000005150 7 1 0.000002961 -0.000002542 0.000001589 8 1 0.000000851 0.000003632 0.000000183 9 1 0.000001466 0.000003490 0.000001298 10 6 -0.000010448 0.000000228 -0.000012901 11 6 -0.000000650 0.000005340 0.000005724 12 6 0.000003024 0.000001166 0.000000759 13 7 -0.000002769 0.000000197 0.000000818 14 6 -0.000003929 -0.000007737 -0.000006149 15 7 -0.000005684 0.000002862 0.000004991 16 7 0.000009249 0.000005989 0.000001551 17 6 -0.000002068 0.000006703 0.000000760 18 1 0.000001492 0.000001383 -0.000000548 19 1 0.000003477 0.000001403 -0.000001238 20 1 0.000000327 -0.000000696 -0.000001556 21 16 0.000009714 0.000001753 0.000012534 22 6 0.000000226 0.000001689 -0.000002671 23 1 0.000000115 -0.000001370 -0.000001419 24 1 0.000000748 -0.000002172 -0.000002256 25 1 0.000001449 -0.000002435 -0.000001183 26 8 0.000002670 -0.000001489 -0.000001299 27 8 -0.000007922 -0.000004171 -0.000013792 28 6 0.000001203 -0.000005323 -0.000001446 29 6 0.000000583 -0.000001377 -0.000000799 30 6 0.000000363 -0.000001750 -0.000000129 31 6 0.000001201 -0.000002759 -0.000001320 32 6 -0.000000675 -0.000001036 -0.000000664 33 6 -0.000000794 0.000000952 -0.000001536 34 1 0.000001210 -0.000000612 0.000000229 35 1 0.000001303 -0.000001538 -0.000002128 36 9 0.000000029 -0.000003364 -0.000000031 37 1 0.000000199 -0.000002486 -0.000001264 38 1 0.000000434 -0.000000689 -0.000001192 39 6 0.000003188 0.000000465 -0.000005888 40 6 -0.000000377 -0.000000835 0.000005026 41 6 0.000000642 0.000003165 -0.000003439 42 6 -0.000002773 0.000000122 0.000005236 43 6 -0.000001987 0.000003676 0.000002233 44 6 -0.000003103 0.000002419 0.000002781 45 6 -0.000001568 -0.000003256 0.000001335 46 8 -0.000000298 0.000000765 0.000003864 47 1 -0.000001349 0.000001230 0.000000388 48 8 -0.000001117 0.000001976 0.000004701 49 1 0.000000006 -0.000000701 0.000000815 50 1 -0.000000121 0.000002076 0.000000487 51 8 -0.000001343 -0.000003817 -0.000000058 52 1 -0.000002054 -0.000002395 0.000002298 53 1 -0.000000325 -0.000001915 0.000000628 54 1 -0.000001554 -0.000001363 0.000000179 55 1 -0.000000371 0.000000903 0.000001633 56 8 -0.000002343 -0.000001930 0.000000950 57 1 0.000000386 -0.000000229 0.000001316 58 1 -0.000001614 -0.000000399 0.000001252 59 1 -0.000000216 -0.000001542 -0.000001495 60 1 -0.000000969 0.000000402 -0.000006999 61 1 0.000004110 -0.000003349 0.000008693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013792 RMS 0.000003504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034083 RMS 0.000003724 Search for a local minimum. Step number 56 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 54 ITU= 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 ITU= 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14260 0.00000 0.00040 0.00155 0.00207 Eigenvalues --- 0.00244 0.00259 0.00268 0.00288 0.00461 Eigenvalues --- 0.00475 0.00494 0.00517 0.00691 0.00784 Eigenvalues --- 0.00808 0.01084 0.01313 0.01461 0.01515 Eigenvalues --- 0.01561 0.01587 0.01682 0.01763 0.01764 Eigenvalues --- 0.01765 0.01769 0.01772 0.01819 0.01858 Eigenvalues --- 0.01884 0.02041 0.02294 0.02414 0.03230 Eigenvalues --- 0.03260 0.03406 0.03591 0.04205 0.04297 Eigenvalues --- 0.04453 0.04581 0.04617 0.04668 0.05032 Eigenvalues --- 0.05102 0.05140 0.05270 0.05370 0.05413 Eigenvalues --- 0.05462 0.05516 0.05563 0.06041 0.06417 Eigenvalues --- 0.07029 0.07074 0.07427 0.07510 0.08494 Eigenvalues --- 0.08824 0.09020 0.09196 0.10855 0.12380 Eigenvalues --- 0.12888 0.13426 0.14007 0.15046 0.15545 Eigenvalues --- 0.15699 0.15808 0.15909 0.15962 0.15974 Eigenvalues --- 0.15991 0.15997 0.16003 0.16010 0.16020 Eigenvalues --- 0.16038 0.16048 0.16171 0.16238 0.16336 Eigenvalues --- 0.16478 0.17014 0.17169 0.17351 0.17565 Eigenvalues --- 0.17900 0.18397 0.19324 0.20189 0.21210 Eigenvalues --- 0.21335 0.22007 0.22083 0.23005 0.23069 Eigenvalues --- 0.23673 0.24219 0.24348 0.24496 0.24925 Eigenvalues --- 0.25022 0.25278 0.25680 0.25774 0.26115 Eigenvalues --- 0.26479 0.26754 0.27181 0.27599 0.27792 Eigenvalues --- 0.28291 0.28430 0.28626 0.28678 0.28803 Eigenvalues --- 0.29245 0.29700 0.30130 0.30725 0.31735 Eigenvalues --- 0.32132 0.32807 0.33244 0.33478 0.34104 Eigenvalues --- 0.34471 0.34601 0.34656 0.34685 0.34716 Eigenvalues --- 0.34747 0.34787 0.34798 0.34804 0.34808 Eigenvalues --- 0.34810 0.34812 0.34813 0.34814 0.34816 Eigenvalues --- 0.34820 0.34830 0.34846 0.34869 0.34885 Eigenvalues --- 0.34929 0.35115 0.35482 0.35791 0.36038 Eigenvalues --- 0.38289 0.38514 0.39074 0.39554 0.40072 Eigenvalues --- 0.40690 0.40986 0.41139 0.41534 0.41739 Eigenvalues --- 0.41812 0.42139 0.42817 0.44152 0.45492 Eigenvalues --- 0.49009 0.51394 0.55976 0.58328 0.68058 Eigenvalues --- 0.76866 1.06730 RFO step: Lambda=-1.42597865D-01 EMin=-1.42597860D-01 I= 1 Eig= -1.43D-01 Dot1= -1.10D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.10D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.23D-06. Quartic linear search produced a step of -0.95257. Maximum step size ( 0.335) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.20741669 RMS(Int)= 0.00830463 Iteration 2 RMS(Cart)= 0.02912247 RMS(Int)= 0.00115089 Iteration 3 RMS(Cart)= 0.00037015 RMS(Int)= 0.00114559 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00114559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00000 0.00000 -0.00705 -0.00705 2.90127 R2 2.91319 0.00001 0.00000 0.05861 0.05861 2.97180 R3 2.87671 0.00000 0.00000 0.00137 0.00137 2.87808 R4 2.06831 -0.00001 0.00000 -0.00684 -0.00683 2.06148 R5 2.07090 0.00000 0.00000 0.00068 0.00068 2.07158 R6 2.06685 0.00000 0.00000 -0.00748 -0.00748 2.05937 R7 2.07094 0.00000 0.00000 -0.00347 -0.00348 2.06746 R8 2.07157 -0.00001 0.00000 -0.01209 -0.01209 2.05948 R9 2.07106 0.00000 0.00000 -0.00210 -0.00210 2.06896 R10 2.06879 0.00000 0.00000 0.00499 0.00499 2.07378 R11 2.66881 0.00001 -0.00001 -0.02468 -0.02430 2.64451 R12 2.53199 0.00000 0.00000 0.02654 0.02684 2.55883 R13 2.67969 0.00000 0.00001 0.03961 0.03955 2.71924 R14 2.80148 0.00000 0.00000 0.03760 0.03760 2.83907 R15 2.53294 0.00000 -0.00001 0.05455 0.05402 2.58696 R16 2.81839 0.00000 0.00000 0.01758 0.01758 2.83597 R17 2.52508 0.00000 0.00000 0.04295 0.04272 2.56779 R18 2.52015 0.00000 0.00000 -0.00972 -0.00959 2.51056 R19 2.64959 0.00001 0.00000 0.07907 0.07907 2.72866 R20 2.78157 0.00000 0.00000 0.03005 0.03005 2.81162 R21 3.28587 -0.00001 -0.00001 0.00371 0.00370 3.28957 R22 2.06180 0.00000 0.00000 -0.01257 -0.01257 2.04923 R23 2.05622 0.00000 0.00000 0.00680 0.00681 2.06303 R24 2.06884 0.00000 0.00000 -0.00250 -0.00251 2.06633 R25 3.39899 0.00000 0.00000 -0.00009 -0.00009 3.39891 R26 2.76223 0.00000 0.00001 -0.12408 -0.12407 2.63816 R27 2.76876 -0.00002 0.00000 -0.03915 -0.03915 2.72962 R28 2.06514 0.00000 0.00000 -0.00006 -0.00006 2.06507 R29 2.06177 0.00000 0.00000 -0.00069 -0.00069 2.06107 R30 2.05695 0.00000 0.00000 -0.00527 -0.00527 2.05168 R31 2.65178 0.00000 0.00000 0.00192 0.00195 2.65373 R32 2.65087 0.00000 0.00000 0.02345 0.02346 2.67433 R33 2.63252 0.00000 0.00000 0.00092 0.00094 2.63346 R34 2.05113 0.00000 0.00000 -0.00445 -0.00445 2.04668 R35 2.62660 0.00000 0.00000 -0.00383 -0.00384 2.62277 R36 2.05034 0.00000 0.00000 -0.00092 -0.00092 2.04942 R37 2.62710 0.00000 0.00000 0.00058 0.00055 2.62765 R38 2.54810 0.00000 0.00000 -0.00757 -0.00757 2.54053 R39 2.63082 0.00000 0.00000 0.00538 0.00536 2.63618 R40 2.04965 0.00000 0.00000 -0.00140 -0.00140 2.04825 R41 2.04918 0.00000 0.00000 -0.01326 -0.01326 2.03592 R42 2.52763 0.00000 0.00001 -0.05313 -0.05312 2.47450 R43 2.06155 0.00000 0.00000 0.02333 0.02333 2.08488 R44 2.84252 0.00000 0.00000 -0.00132 -0.00132 2.84120 R45 2.05760 0.00000 0.00000 0.00921 0.00921 2.06681 R46 2.91211 0.00000 0.00000 -0.00714 -0.00713 2.90498 R47 2.70575 0.00000 0.00001 0.01725 0.01726 2.72301 R48 2.08537 0.00000 0.00000 0.00231 0.00231 2.08767 R49 2.89664 0.00000 0.00000 -0.00946 -0.00947 2.88717 R50 2.07135 0.00000 0.00000 0.00052 0.00052 2.07187 R51 2.07384 0.00000 0.00000 0.00381 0.00381 2.07765 R52 2.91154 0.00000 -0.00001 0.02034 0.02034 2.93188 R53 2.67623 0.00001 0.00001 0.03937 0.03938 2.71560 R54 2.09052 0.00000 0.00000 -0.00982 -0.00982 2.08070 R55 2.85770 0.00000 0.00000 -0.00666 -0.00666 2.85105 R56 2.07638 0.00000 0.00000 -0.00088 -0.00088 2.07550 R57 2.07005 0.00000 0.00000 0.00581 0.00581 2.07586 R58 2.54771 0.00000 0.00000 -0.01601 -0.01601 2.53170 R59 2.30153 0.00000 0.00000 0.00868 0.00868 2.31020 R60 1.84588 0.00000 0.00000 -0.01022 -0.01022 1.83566 R61 1.84288 0.00000 0.00000 -0.00168 -0.00168 1.84120 R62 1.83283 0.00000 0.00000 -0.00276 -0.00276 1.83007 A1 1.93954 0.00000 0.00000 0.04064 0.04061 1.98015 A2 1.93928 0.00000 -0.00001 -0.02581 -0.02744 1.91184 A3 1.88080 -0.00001 0.00000 -0.01018 -0.01063 1.87017 A4 1.92052 -0.00001 0.00001 0.03843 0.03855 1.95907 A5 1.89230 0.00000 0.00000 -0.01750 -0.01698 1.87531 A6 1.88968 0.00001 0.00000 -0.02857 -0.02884 1.86084 A7 1.94311 0.00000 0.00000 -0.03046 -0.03047 1.91263 A8 1.93093 -0.00001 0.00000 0.01410 0.01408 1.94501 A9 1.92123 0.00000 0.00000 0.00111 0.00102 1.92225 A10 1.88681 0.00000 0.00000 0.00026 0.00032 1.88713 A11 1.88540 0.00000 0.00000 0.00987 0.00978 1.89518 A12 1.89494 0.00000 0.00000 0.00580 0.00570 1.90064 A13 1.94849 0.00000 0.00000 0.00512 0.00520 1.95369 A14 1.92558 0.00000 0.00000 -0.02878 -0.02922 1.89636 A15 1.92550 0.00000 0.00000 -0.03148 -0.03187 1.89363 A16 1.88614 0.00000 0.00000 0.01526 0.01529 1.90143 A17 1.88365 0.00000 0.00000 0.03518 0.03530 1.91895 A18 1.89286 0.00000 0.00000 0.00704 0.00609 1.89895 A19 2.14490 0.00003 0.00000 0.11844 0.11341 2.25831 A20 2.00718 -0.00003 0.00000 -0.11513 -0.11798 1.88921 A21 2.13110 0.00000 0.00000 -0.00387 -0.00609 2.12500 A22 2.01895 -0.00001 0.00000 0.00278 0.00349 2.02244 A23 2.10103 0.00002 0.00000 0.01634 0.01588 2.11691 A24 2.16300 -0.00001 -0.00001 -0.01868 -0.01916 2.14384 A25 2.11939 0.00000 0.00000 -0.01372 -0.01396 2.10543 A26 2.16688 0.00000 0.00000 0.02538 0.02501 2.19188 A27 1.99690 0.00000 0.00000 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0.00001 0.03568 0.03424 1.91659 A47 2.10166 0.00000 0.00000 0.02352 0.01751 2.11917 A48 1.84995 0.00000 0.00000 -0.05539 -0.05522 1.79473 A49 1.89066 0.00000 0.00000 0.02712 0.02688 1.91754 A50 1.88617 0.00000 0.00000 0.01928 0.01894 1.90511 A51 1.93030 0.00000 0.00000 0.00157 0.00187 1.93218 A52 1.94761 0.00000 0.00000 0.00169 0.00175 1.94937 A53 1.95466 0.00000 0.00000 0.00388 0.00320 1.95786 A54 2.08264 0.00000 0.00000 -0.02679 -0.02704 2.05560 A55 2.12777 0.00000 0.00000 0.04107 0.04084 2.16861 A56 2.07139 0.00000 0.00000 -0.01229 -0.01252 2.05887 A57 2.11365 0.00000 0.00000 0.01483 0.01483 2.12848 A58 2.08012 0.00000 0.00000 -0.00034 -0.00036 2.07976 A59 2.08936 0.00000 0.00000 -0.01458 -0.01459 2.07477 A60 2.06897 0.00000 0.00000 -0.00713 -0.00717 2.06181 A61 2.12482 0.00000 0.00000 0.00838 0.00838 2.13321 A62 2.08939 0.00000 0.00000 -0.00126 -0.00125 2.08814 A63 2.12869 0.00000 0.00000 0.00488 0.00481 2.13350 A64 2.07725 0.00000 0.00000 0.00599 0.00602 2.08327 A65 2.07724 0.00000 0.00000 -0.01088 -0.01085 2.06639 A66 2.07299 0.00000 0.00000 0.00291 0.00282 2.07581 A67 2.08890 0.00000 0.00000 -0.02103 -0.02099 2.06791 A68 2.12129 0.00000 0.00000 0.01813 0.01817 2.13946 A69 2.11049 0.00000 0.00000 -0.00309 -0.00314 2.10735 A70 2.09246 0.00000 0.00000 0.00022 0.00022 2.09268 A71 2.08018 0.00000 0.00000 0.00276 0.00277 2.08295 A72 2.19869 0.00000 0.00000 0.04374 0.04355 2.24224 A73 2.02517 0.00000 0.00000 -0.04577 -0.04596 1.97920 A74 2.05913 -0.00001 0.00000 0.00272 0.00252 2.06165 A75 2.16494 -0.00001 0.00000 -0.03458 -0.03458 2.13036 A76 2.10733 0.00000 0.00000 -0.01459 -0.01460 2.09273 A77 2.01090 0.00000 0.00000 0.04914 0.04914 2.06004 A78 1.93039 0.00000 0.00001 0.04703 0.04671 1.97710 A79 1.85222 0.00000 0.00000 -0.02307 -0.02305 1.82917 A80 1.89269 0.00000 0.00000 -0.04721 -0.04904 1.84365 A81 1.95286 0.00000 0.00000 -0.02472 -0.02407 1.92879 A82 1.91467 0.00000 0.00000 0.05552 0.05587 1.97054 A83 1.91935 0.00000 0.00000 -0.01144 -0.01214 1.90721 A84 2.02396 0.00000 -0.00001 -0.03061 -0.03067 1.99329 A85 1.89411 0.00000 0.00000 -0.01483 -0.01466 1.87945 A86 1.90776 0.00000 0.00000 0.01999 0.01982 1.92758 A87 1.87086 0.00000 0.00000 0.02606 0.02582 1.89667 A88 1.89285 0.00000 0.00000 -0.00924 -0.00919 1.88366 A89 1.86819 0.00000 0.00000 0.01179 0.01182 1.88001 A90 1.96667 0.00000 0.00000 -0.07146 -0.07160 1.89507 A91 1.85971 0.00000 0.00001 0.06494 0.06455 1.92426 A92 1.90953 0.00000 0.00000 0.01744 0.01496 1.92450 A93 1.93262 0.00000 0.00000 0.00318 0.00479 1.93740 A94 1.88331 0.00000 0.00000 -0.01990 -0.02028 1.86302 A95 1.91176 0.00000 0.00000 0.00807 0.00687 1.91863 A96 1.95964 0.00000 0.00000 0.01770 0.01769 1.97733 A97 1.90128 0.00000 0.00000 -0.03237 -0.03237 1.86891 A98 1.96334 0.00000 0.00000 0.01039 0.01039 1.97373 A99 1.87494 0.00000 0.00000 0.01441 0.01459 1.88953 A100 1.89561 0.00000 0.00000 -0.01371 -0.01381 1.88180 A101 1.86462 0.00000 0.00000 0.00327 0.00331 1.86793 A102 1.96211 0.00000 0.00000 -0.00090 -0.00090 1.96122 A103 2.18952 0.00000 0.00000 -0.00286 -0.00286 2.18666 A104 2.13151 0.00000 0.00000 0.00371 0.00371 2.13521 A105 1.86044 0.00000 0.00000 0.01752 0.01753 1.87796 A106 1.84623 0.00000 0.00001 0.06556 0.06556 1.91179 A107 1.88982 0.00000 0.00000 -0.00020 -0.00020 1.88961 D1 3.10292 0.00000 0.00000 -0.00345 -0.00321 3.09971 D2 -1.08175 0.00000 0.00000 -0.01387 -0.01371 -1.09546 D3 1.01264 0.00000 0.00000 0.00308 0.00329 1.01592 D4 -1.03551 -0.00001 0.00001 0.05648 0.05623 -0.97927 D5 1.06301 -0.00001 0.00001 0.04606 0.04574 1.10875 D6 -3.12579 -0.00001 0.00001 0.06301 0.06273 -3.06306 D7 1.03204 0.00000 0.00000 0.00069 0.00082 1.03285 D8 3.13056 0.00000 0.00000 -0.00972 -0.00968 3.12088 D9 -1.05824 0.00000 0.00000 0.00723 0.00731 -1.05093 D10 -3.08835 0.00000 0.00000 0.02543 0.02600 -3.06235 D11 -0.99073 0.00000 0.00000 0.02864 0.02896 -0.96176 D12 1.10040 0.00000 0.00000 -0.00112 -0.00023 1.10017 D13 1.03931 0.00000 0.00000 0.00312 0.00254 1.04185 D14 3.13694 0.00000 0.00000 0.00634 0.00550 -3.14075 D15 -1.05513 0.00000 0.00000 -0.02343 -0.02369 -1.07882 D16 -1.02440 0.00000 0.00000 0.02599 0.02593 -0.99847 D17 1.07322 0.00000 0.00000 0.02920 0.02890 1.10212 D18 -3.11884 0.00000 0.00000 -0.00056 -0.00029 -3.11913 D19 2.21777 0.00000 0.00000 0.03378 0.03345 2.25123 D20 -0.92788 0.00000 0.00000 -0.12086 -0.11956 -1.04744 D21 -1.90973 0.00000 0.00000 0.09485 0.09392 -1.81581 D22 1.22780 0.00000 0.00000 -0.05980 -0.05909 1.16871 D23 0.15559 0.00000 0.00000 0.07875 0.07756 0.23315 D24 -2.99006 0.00000 0.00000 -0.07589 -0.07545 -3.06551 D25 -3.12785 0.00000 0.00000 -0.12159 -0.12824 3.02709 D26 -0.00742 0.00000 0.00000 -0.09957 -0.10500 -0.11243 D27 0.01809 0.00000 0.00000 0.04408 0.04303 0.06112 D28 3.13851 0.00000 0.00000 0.06610 0.06627 -3.07840 D29 3.10479 0.00000 0.00000 0.08664 0.07388 -3.10452 D30 -0.04083 0.00000 0.00000 -0.06633 -0.06475 -0.10558 D31 0.03667 0.00000 0.00000 0.00903 0.00697 0.04364 D32 -3.11069 0.00000 0.00000 -0.04142 -0.04202 3.13048 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3.14058 0.00000 0.00000 -0.00678 -0.00678 3.13380 D89 -0.00341 0.00000 0.00000 -0.01162 -0.01160 -0.01500 D90 -0.01088 0.00000 0.00000 0.00330 0.00323 -0.00765 D91 3.13295 0.00000 0.00000 0.00533 0.00543 3.13839 D92 3.13310 0.00000 0.00000 0.00812 0.00798 3.14108 D93 -0.00625 0.00000 0.00000 0.01015 0.01019 0.00394 D94 0.01083 0.00000 0.00000 0.02086 0.02108 0.03191 D95 3.14069 0.00000 0.00000 0.01060 0.01098 -3.13151 D96 -3.13305 0.00000 0.00000 0.01874 0.01873 -3.11432 D97 -0.00319 0.00000 0.00000 0.00848 0.00863 0.00544 D98 3.12236 0.00000 0.00000 0.04995 0.05011 -3.11071 D99 -0.02521 0.00000 0.00000 0.04462 0.04489 0.01968 D100 0.00334 0.00000 0.00000 0.01223 0.01196 0.01530 D101 3.13895 0.00000 0.00000 0.00690 0.00674 -3.13749 D102 -2.05605 0.00000 0.00000 -0.03891 -0.03848 -2.09453 D103 2.10562 0.00000 0.00000 -0.02152 -0.02091 2.08471 D104 0.04419 0.00000 0.00000 0.02803 0.02688 0.07107 D105 1.09123 0.00000 0.00000 -0.03367 -0.03316 1.05806 D106 -1.03030 0.00000 0.00000 -0.01628 -0.01559 -1.04589 D107 -3.09172 0.00000 0.00000 0.03327 0.03220 -3.05953 D108 3.08914 0.00000 0.00000 -0.02057 -0.02009 3.06905 D109 -1.08819 0.00000 0.00000 -0.01872 -0.01792 -1.10611 D110 0.94360 0.00000 0.00000 -0.00197 -0.00124 0.94236 D111 -1.13304 0.00000 0.00000 -0.03447 -0.03462 -1.16766 D112 0.97282 0.00000 0.00000 -0.03263 -0.03245 0.94037 D113 3.00461 0.00000 0.00000 -0.01587 -0.01578 2.98883 D114 1.00209 0.00000 0.00000 -0.02682 -0.02772 0.97437 D115 3.10795 0.00000 0.00000 -0.02497 -0.02555 3.08240 D116 -1.14345 0.00000 0.00000 -0.00822 -0.00888 -1.15232 D117 3.02688 0.00000 0.00000 0.04896 0.04911 3.07600 D118 0.91982 0.00000 0.00000 0.02047 0.02049 0.94031 D119 -1.21264 0.00000 0.00000 -0.02544 -0.02561 -1.23825 D120 -1.20540 0.00000 0.00000 0.02770 0.02711 -1.17829 D121 2.95491 0.00000 0.00000 0.02333 0.02400 2.97891 D122 0.88962 0.00000 0.00000 -0.03182 -0.03248 0.85714 D123 2.95946 0.00000 0.00000 0.04728 0.04700 3.00646 D124 0.83659 0.00000 0.00000 0.04291 0.04389 0.88048 D125 -1.22870 0.00000 0.00000 -0.01224 -0.01259 -1.24130 D126 0.94794 0.00000 0.00000 0.02472 0.02441 0.97235 D127 -1.17493 0.00000 0.00000 0.02036 0.02130 -1.15363 D128 3.04296 0.00000 0.00000 -0.03480 -0.03518 3.00778 D129 -3.13797 0.00000 0.00000 -0.02675 -0.02625 3.11896 D130 -1.06344 0.00000 0.00000 -0.01915 -0.01882 -1.08226 D131 1.00053 0.00000 0.00000 -0.02991 -0.02956 0.97097 D132 -1.05698 0.00000 0.00000 0.01040 0.01069 -1.04630 D133 1.01755 0.00000 0.00000 0.01800 0.01812 1.03567 D134 3.08152 0.00000 0.00000 0.00724 0.00737 3.08889 D135 1.03514 0.00000 0.00000 0.00974 0.00927 1.04441 D136 3.10967 0.00000 0.00000 0.01734 0.01670 3.12637 D137 -1.10954 0.00000 0.00000 0.00658 0.00595 -1.10359 D138 -3.12620 0.00000 0.00000 -0.01048 -0.01038 -3.13658 D139 1.01263 0.00000 0.00000 0.03345 0.03327 1.04590 D140 -1.06237 0.00000 0.00000 0.05097 0.05105 -1.01132 D141 -2.81358 0.00000 0.00000 -0.01512 -0.01503 -2.82861 D142 0.33876 0.00000 0.00000 -0.01100 -0.01091 0.32786 D143 1.37966 0.00000 0.00000 0.00489 0.00483 1.38449 D144 -1.75118 0.00000 0.00000 0.00902 0.00895 -1.74223 D145 -0.63119 0.00000 0.00000 0.00051 0.00049 -0.63070 D146 2.52115 0.00000 0.00000 0.00463 0.00461 2.52576 D147 -3.10777 0.00000 0.00000 0.00898 0.00899 -3.09878 D148 0.02348 0.00000 0.00000 0.00497 0.00497 0.02845 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.854231 0.001800 NO RMS Displacement 0.219207 0.001200 NO Predicted change in Energy=-2.552142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.286393 -3.344642 -0.127303 2 6 0 -0.589773 -4.218188 1.098247 3 1 0 -0.283206 -3.691828 2.009667 4 1 0 -1.654015 -4.439353 1.176194 5 1 0 -0.035823 -5.159593 1.036193 6 6 0 -0.636997 -4.039760 -1.493681 7 1 0 -0.339326 -3.431946 -2.347898 8 1 0 -0.114555 -5.000703 -1.541911 9 1 0 -1.718528 -4.223294 -1.523498 10 6 0 -0.974821 -1.994808 0.026276 11 6 0 -0.442157 -0.706831 -0.099200 12 6 0 -1.390388 0.373731 -0.037177 13 7 0 -2.717946 0.124828 0.185738 14 6 0 -3.130581 -1.169210 0.225540 15 7 0 -2.308339 -2.207912 0.125463 16 7 0 -4.544158 -1.353067 0.455679 17 6 0 -5.144755 -2.693664 0.691828 18 1 0 -4.574384 -3.150856 1.492818 19 1 0 -6.187529 -2.568447 0.989768 20 1 0 -5.101129 -3.298659 -0.217966 21 16 0 -5.670792 -0.231682 -0.253873 22 6 0 -5.599355 1.203067 0.828457 23 1 0 -6.365628 1.860649 0.410603 24 1 0 -5.855429 0.911535 1.847772 25 1 0 -4.610989 1.647948 0.765488 26 8 0 -5.232007 0.060190 -1.546642 27 8 0 -6.896265 -0.960017 -0.021103 28 6 0 -1.057866 1.834006 -0.133214 29 6 0 -1.615144 2.696481 0.824711 30 6 0 -1.384880 4.070712 0.802539 31 6 0 -0.595063 4.585568 -0.215990 32 6 0 -0.019634 3.776531 -1.189546 33 6 0 -0.235469 2.399337 -1.136630 34 1 0 0.214933 1.765308 -1.882186 35 1 0 0.584107 4.243571 -1.959081 36 9 0 -0.379509 5.911161 -0.277035 37 1 0 -1.807003 4.739836 1.544318 38 1 0 -2.227361 2.281454 1.615882 39 6 0 1.031881 -0.487154 -0.289148 40 6 0 1.822166 0.336315 0.352732 41 6 0 3.281489 0.467640 0.015625 42 6 0 4.209997 0.124358 1.191706 43 6 0 5.697594 0.153606 0.844649 44 6 0 5.998876 -1.008529 -0.138086 45 6 0 7.441347 -1.059654 -0.577255 46 8 0 7.611216 -1.792958 -1.685520 47 1 0 8.562245 -1.811548 -1.882496 48 8 0 8.374443 -0.519007 -0.001446 49 1 0 5.765815 -1.944226 0.387684 50 1 0 5.373393 -0.982423 -1.040743 51 8 0 6.489238 0.037133 2.038300 52 1 0 7.435065 0.061501 1.805664 53 1 0 5.948022 1.087474 0.317853 54 1 0 4.021152 0.853045 1.988833 55 1 0 3.974575 -0.873732 1.588157 56 8 0 3.447074 1.845298 -0.372941 57 1 0 4.387252 2.001268 -0.544981 58 1 0 3.443488 -0.181269 -0.863661 59 1 0 1.421554 0.962580 1.154915 60 1 0 1.467722 -1.107869 -1.090372 61 1 0 0.786893 -3.149476 -0.125538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1666073 0.0545437 0.0435869 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3604.0699337935 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.43D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.012851 -0.001332 0.006503 Ang= 1.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.012852 -0.001332 0.006505 Ang= 1.66 deg. 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(RB3LYP) = -1968.72639925 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011147996 -0.003418208 -0.014578569 2 6 -0.003173858 -0.000703327 -0.000420516 3 1 -0.000150890 -0.001327450 0.001764986 4 1 0.000730570 0.001713104 0.001104299 5 1 -0.000317791 -0.001331158 0.000805582 6 6 0.018224155 -0.012673264 -0.000966042 7 1 -0.000456336 0.002283710 -0.001901872 8 1 -0.000933833 0.000559031 0.000014587 9 1 -0.003337977 0.001004463 -0.001778635 10 6 0.001373197 0.027973475 0.027587215 11 6 0.003199581 -0.001400098 -0.019660314 12 6 0.011392793 0.001861365 0.022616348 13 7 -0.015816696 -0.005376381 -0.005577417 14 6 0.014903641 0.002991848 -0.010435849 15 7 0.015334571 0.004953891 0.005586009 16 7 -0.015181360 -0.012217997 -0.012887637 17 6 -0.008020304 -0.005267008 -0.011762682 18 1 -0.003087377 -0.005031198 0.003802473 19 1 -0.004147134 -0.004604511 -0.002634141 20 1 -0.000796316 -0.002502411 0.002903113 21 16 0.038240787 -0.079474606 0.029910299 22 6 0.000800700 0.009962273 0.001756391 23 1 0.003893946 -0.001060495 -0.004030255 24 1 -0.001410179 0.000368616 0.001785098 25 1 -0.002312164 -0.000451951 -0.000600097 26 8 -0.061295712 0.059370515 -0.040538121 27 8 0.024885739 0.025807392 0.010372035 28 6 -0.003945422 -0.002041690 -0.003015442 29 6 0.001816229 -0.000379455 -0.000279547 30 6 -0.002210205 0.000985048 0.000202314 31 6 -0.001694448 0.000747784 0.001606258 32 6 0.001145403 -0.001783511 0.003241640 33 6 0.008936667 -0.000755447 0.004488693 34 1 -0.004630276 0.000519881 0.001364440 35 1 -0.002118180 -0.000321799 0.001239443 36 9 0.001782880 0.000160457 -0.003373687 37 1 0.000446491 -0.000435806 0.000632862 38 1 0.000557045 -0.000093190 0.001842875 39 6 -0.010176649 0.025657913 0.041541770 40 6 0.012757458 -0.019228381 -0.021503462 41 6 0.004332213 0.008807167 -0.006678489 42 6 0.003871935 -0.005836797 -0.000358977 43 6 -0.017269006 -0.007596502 0.000545361 44 6 0.000856584 -0.003013715 -0.001924425 45 6 0.005837706 -0.010321726 -0.008367248 46 8 -0.002453921 0.005425615 0.005834808 47 1 -0.002778518 -0.002558354 -0.003106855 48 8 -0.000448171 0.004589738 0.004528946 49 1 -0.002892813 -0.000029331 0.000738222 50 1 0.001912461 -0.002705268 -0.000683927 51 8 0.009101318 0.012912909 0.007499854 52 1 -0.003294161 0.008534404 0.001767120 53 1 0.002535914 -0.001201575 -0.003374440 54 1 0.000186681 -0.000698420 0.000855286 55 1 0.001475403 0.001411395 -0.000917802 56 8 -0.000423222 0.000051291 0.002390587 57 1 -0.001027356 -0.000263921 -0.001081899 58 1 -0.000351143 -0.005807292 -0.002314286 59 1 -0.004389254 -0.001140632 -0.002349032 60 1 0.006196575 -0.001901349 -0.002105241 61 1 -0.005039971 -0.003699060 -0.001122006 ------------------------------------------------------------------- Cartesian Forces: Max 0.079474606 RMS 0.012726758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.093558324 RMS 0.008733594 Search for a local minimum. Step number 57 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 54 ITU= 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 ITU= 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99987. Iteration 1 RMS(Cart)= 0.20530975 RMS(Int)= 0.00859370 Iteration 2 RMS(Cart)= 0.03010502 RMS(Int)= 0.00009770 Iteration 3 RMS(Cart)= 0.00035835 RMS(Int)= 0.00000014 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90127 0.00174 0.00705 0.00000 0.00705 2.90832 R2 2.97180 -0.01600 -0.05860 0.00000 -0.05860 2.91320 R3 2.87808 0.00279 -0.00137 0.00000 -0.00137 2.87671 R4 2.06148 0.00550 0.00684 0.00000 0.00684 2.06831 R5 2.07158 -0.00021 -0.00068 0.00000 -0.00068 2.07090 R6 2.05937 0.00195 0.00748 0.00000 0.00748 2.06685 R7 2.06746 0.00133 0.00347 0.00000 0.00347 2.07094 R8 2.05948 0.00279 0.01208 0.00000 0.01208 2.07157 R9 2.06896 0.00033 0.00210 0.00000 0.00210 2.07106 R10 2.07378 -0.00240 -0.00499 0.00000 -0.00499 2.06879 R11 2.64451 -0.00051 0.02429 0.00000 0.02429 2.66880 R12 2.55883 -0.00496 -0.02684 0.00000 -0.02684 2.53200 R13 2.71924 -0.01435 -0.03954 0.00000 -0.03954 2.67970 R14 2.83907 -0.01125 -0.03759 0.00000 -0.03759 2.80148 R15 2.58696 -0.03010 -0.05402 0.00000 -0.05402 2.53294 R16 2.83597 -0.00836 -0.01758 0.00000 -0.01758 2.81839 R17 2.56779 -0.01547 -0.04271 0.00000 -0.04271 2.52508 R18 2.51056 -0.00666 0.00958 0.00000 0.00958 2.52015 R19 2.72866 -0.03887 -0.07906 0.00000 -0.07906 2.64959 R20 2.81162 -0.00522 -0.03005 0.00000 -0.03005 2.78157 R21 3.28957 0.01432 -0.00371 0.00000 -0.00371 3.28587 R22 2.04923 0.00545 0.01257 0.00000 0.01257 2.06180 R23 2.06303 -0.00630 -0.00680 0.00000 -0.00680 2.05623 R24 2.06633 0.00089 0.00250 0.00000 0.00250 2.06884 R25 3.39891 -0.00047 0.00009 0.00000 0.00009 3.39900 R26 2.63816 0.09356 0.12406 0.00000 0.12406 2.76222 R27 2.72962 0.02622 0.03914 0.00000 0.03914 2.76876 R28 2.06507 0.00144 0.00006 0.00000 0.00006 2.06514 R29 2.06107 -0.00054 0.00069 0.00000 0.00069 2.06177 R30 2.05168 0.00173 0.00527 0.00000 0.00527 2.05695 R31 2.65373 -0.00056 -0.00195 0.00000 -0.00195 2.65178 R32 2.67433 -0.00952 -0.02346 0.00000 -0.02346 2.65087 R33 2.63346 -0.00033 -0.00094 0.00000 -0.00094 2.63252 R34 2.04668 0.00158 0.00445 0.00000 0.00445 2.05113 R35 2.62277 0.00115 0.00384 0.00000 0.00384 2.62660 R36 2.04942 0.00024 0.00092 0.00000 0.00092 2.05034 R37 2.62765 0.00092 -0.00055 0.00000 -0.00055 2.62710 R38 2.54053 0.00363 0.00757 0.00000 0.00757 2.54810 R39 2.63618 -0.00384 -0.00536 0.00000 -0.00536 2.63082 R40 2.04825 0.00050 0.00140 0.00000 0.00140 2.04965 R41 2.03592 0.00485 0.01326 0.00000 0.01326 2.04918 R42 2.47450 0.03483 0.05312 0.00000 0.05312 2.52763 R43 2.08488 -0.00673 -0.02333 0.00000 -0.02333 2.06155 R44 2.84120 0.00255 0.00132 0.00000 0.00132 2.84252 R45 2.06681 -0.00324 -0.00921 0.00000 -0.00921 2.05760 R46 2.90498 0.00065 0.00714 0.00000 0.00714 2.91212 R47 2.72301 -0.00141 -0.01725 0.00000 -0.01725 2.70576 R48 2.08767 -0.00252 -0.00231 0.00000 -0.00231 2.08537 R49 2.88717 0.00349 0.00946 0.00000 0.00946 2.89663 R50 2.07187 -0.00010 -0.00052 0.00000 -0.00052 2.07135 R51 2.07765 -0.00137 -0.00381 0.00000 -0.00381 2.07384 R52 2.93188 -0.00264 -0.02034 0.00000 -0.02034 2.91153 R53 2.71560 -0.02142 -0.03936 0.00000 -0.03936 2.67624 R54 2.08070 0.00193 0.00982 0.00000 0.00982 2.09052 R55 2.85105 0.00140 0.00666 0.00000 0.00666 2.85770 R56 2.07550 0.00024 0.00088 0.00000 0.00088 2.07638 R57 2.07586 -0.00309 -0.00581 0.00000 -0.00581 2.07005 R58 2.53170 0.00654 0.01601 0.00000 0.01601 2.54771 R59 2.31020 -0.00643 -0.00868 0.00000 -0.00868 2.30153 R60 1.83566 0.00470 0.01022 0.00000 0.01022 1.84588 R61 1.84120 -0.00168 0.00168 0.00000 0.00168 1.84288 R62 1.83007 0.00147 0.00276 0.00000 0.00276 1.83283 A1 1.98015 -0.00336 -0.04060 0.00000 -0.04060 1.93955 A2 1.91184 0.00691 0.02743 0.00000 0.02743 1.93927 A3 1.87017 -0.00110 0.01063 0.00000 0.01063 1.88080 A4 1.95907 -0.00545 -0.03854 0.00000 -0.03854 1.92053 A5 1.87531 0.00206 0.01698 0.00000 0.01698 1.89229 A6 1.86084 0.00127 0.02883 0.00000 0.02883 1.88967 A7 1.91263 0.00316 0.03047 0.00000 0.03047 1.94310 A8 1.94501 -0.00196 -0.01407 0.00000 -0.01407 1.93094 A9 1.92225 0.00081 -0.00102 0.00000 -0.00102 1.92123 A10 1.88713 -0.00034 -0.00032 0.00000 -0.00032 1.88681 A11 1.89518 -0.00183 -0.00978 0.00000 -0.00978 1.88540 A12 1.90064 0.00011 -0.00570 0.00000 -0.00570 1.89494 A13 1.95369 -0.00164 -0.00520 0.00000 -0.00520 1.94849 A14 1.89636 0.00115 0.02921 0.00000 0.02921 1.92558 A15 1.89363 0.00394 0.03187 0.00000 0.03187 1.92549 A16 1.90143 -0.00017 -0.01529 0.00000 -0.01529 1.88614 A17 1.91895 -0.00206 -0.03529 0.00000 -0.03529 1.88366 A18 1.89895 -0.00120 -0.00609 0.00000 -0.00609 1.89286 A19 2.25831 -0.02523 -0.11339 0.00000 -0.11339 2.14492 A20 1.88921 0.03050 0.11796 0.00000 0.11796 2.00717 A21 2.12500 -0.00492 0.00609 0.00000 0.00609 2.13109 A22 2.02244 0.00305 -0.00349 0.00000 -0.00349 2.01895 A23 2.11691 -0.00648 -0.01587 0.00000 -0.01587 2.10103 A24 2.14384 0.00344 0.01915 0.00000 0.01915 2.16299 A25 2.10543 0.00500 0.01396 0.00000 0.01396 2.11939 A26 2.19188 -0.00556 -0.02500 0.00000 -0.02500 2.16688 A27 1.98473 0.00058 0.01217 0.00000 0.01217 1.99690 A28 2.06282 -0.00643 -0.01135 0.00000 -0.01135 2.05147 A29 2.15846 0.01634 0.04078 0.00000 0.04078 2.19924 A30 2.00779 0.00332 0.03682 0.00000 0.03682 2.04460 A31 2.11572 -0.01957 -0.07674 0.00000 -0.07674 2.03898 A32 2.08516 -0.01290 -0.04092 0.00000 -0.04092 2.04424 A33 2.13555 -0.02601 -0.07170 0.00000 -0.07170 2.06385 A34 2.07899 -0.00953 -0.00256 0.00000 -0.00256 2.07643 A35 1.96479 0.03547 0.06518 0.00000 0.06518 2.02997 A36 1.85959 0.00310 0.02706 0.00000 0.02706 1.88665 A37 1.90238 -0.00052 -0.01247 0.00000 -0.01247 1.88992 A38 1.92876 0.00406 0.02553 0.00000 0.02553 1.95429 A39 1.92748 -0.00136 -0.00575 0.00000 -0.00575 1.92174 A40 1.93941 -0.00496 -0.04351 0.00000 -0.04351 1.89590 A41 1.90566 -0.00018 0.00956 0.00000 0.00956 1.91522 A42 1.81613 -0.01230 -0.01206 0.00000 -0.01206 1.80407 A43 1.88464 0.00847 0.03455 0.00000 0.03455 1.91919 A44 1.73005 0.02672 0.09778 0.00000 0.09778 1.82783 A45 1.95841 -0.00707 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2.12870 A64 2.08327 -0.00050 -0.00602 0.00000 -0.00602 2.07725 A65 2.06639 0.00224 0.01084 0.00000 0.01084 2.07723 A66 2.07581 0.00034 -0.00282 0.00000 -0.00282 2.07299 A67 2.06791 0.00229 0.02099 0.00000 0.02099 2.08890 A68 2.13946 -0.00263 -0.01817 0.00000 -0.01817 2.12129 A69 2.10735 0.00048 0.00314 0.00000 0.00314 2.11049 A70 2.09268 -0.00012 -0.00022 0.00000 -0.00022 2.09246 A71 2.08295 -0.00036 -0.00277 0.00000 -0.00277 2.08018 A72 2.24224 -0.00607 -0.04355 0.00000 -0.04355 2.19870 A73 1.97920 0.00385 0.04595 0.00000 0.04595 2.02516 A74 2.06165 0.00223 -0.00252 0.00000 -0.00252 2.05913 A75 2.13036 0.00608 0.03458 0.00000 0.03458 2.16494 A76 2.09273 0.00100 0.01459 0.00000 0.01459 2.10732 A77 2.06004 -0.00708 -0.04913 0.00000 -0.04913 2.01091 A78 1.97710 -0.00671 -0.04669 0.00000 -0.04669 1.93041 A79 1.82917 0.00196 0.02305 0.00000 0.02305 1.85221 A80 1.84365 0.00505 0.04903 0.00000 0.04903 1.89268 A81 1.92879 0.00366 0.02406 0.00000 0.02406 1.95285 A82 1.97054 -0.00271 -0.05586 0.00000 -0.05586 1.91468 A83 1.90721 -0.00085 0.01214 0.00000 0.01214 1.91935 A84 1.99329 0.00694 0.03066 0.00000 0.03066 2.02395 A85 1.87945 -0.00206 0.01465 0.00000 0.01465 1.89411 A86 1.92758 -0.00250 -0.01982 0.00000 -0.01982 1.90776 A87 1.89667 -0.00217 -0.02581 0.00000 -0.02581 1.87086 A88 1.88366 -0.00096 0.00919 0.00000 0.00919 1.89284 A89 1.88001 0.00046 -0.01182 0.00000 -0.01182 1.86819 A90 1.89507 0.01681 0.07159 0.00000 0.07159 1.96666 A91 1.92426 -0.01047 -0.06454 0.00000 -0.06454 1.85972 A92 1.92450 -0.00247 -0.01496 0.00000 -0.01496 1.90954 A93 1.93740 -0.00469 -0.00479 0.00000 -0.00479 1.93261 A94 1.86302 -0.00205 0.02028 0.00000 0.02028 1.88330 A95 1.91863 0.00331 -0.00687 0.00000 -0.00687 1.91176 A96 1.97733 -0.00433 -0.01769 0.00000 -0.01769 1.95964 A97 1.86891 0.00384 0.03236 0.00000 0.03236 1.90127 A98 1.97373 -0.00037 -0.01039 0.00000 -0.01039 1.96334 A99 1.88953 -0.00113 -0.01459 0.00000 -0.01459 1.87494 A100 1.88180 0.00301 0.01381 0.00000 0.01381 1.89561 A101 1.86793 -0.00096 -0.00331 0.00000 -0.00331 1.86462 A102 1.96122 0.00041 0.00090 0.00000 0.00090 1.96211 A103 2.18666 0.00038 0.00286 0.00000 0.00286 2.18952 A104 2.13521 -0.00079 -0.00371 0.00000 -0.00371 2.13150 A105 1.87796 -0.00242 -0.01752 0.00000 -0.01752 1.86044 A106 1.91179 -0.01680 -0.06555 0.00000 -0.06555 1.84624 A107 1.88961 0.00056 0.00020 0.00000 0.00020 1.88982 D1 3.09971 0.00127 0.00321 0.00000 0.00321 3.10292 D2 -1.09546 0.00167 0.01370 0.00000 0.01370 -1.08175 D3 1.01592 0.00106 -0.00329 0.00000 -0.00329 1.01263 D4 -0.97927 -0.00300 -0.05622 0.00000 -0.05622 -1.03549 D5 1.10875 -0.00260 -0.04572 0.00000 -0.04572 1.06303 D6 -3.06306 -0.00322 -0.06272 0.00000 -0.06272 -3.12577 D7 1.03285 0.00142 -0.00082 0.00000 -0.00082 1.03204 D8 3.12088 0.00182 0.00968 0.00000 0.00968 3.13056 D9 -1.05093 0.00120 -0.00731 0.00000 -0.00731 -1.05824 D10 -3.06235 0.00120 -0.02600 0.00000 -0.02600 -3.08835 D11 -0.96176 0.00074 -0.02896 0.00000 -0.02896 -0.99072 D12 1.10017 0.00217 0.00023 0.00000 0.00023 1.10040 D13 1.04185 -0.00101 -0.00254 0.00000 -0.00254 1.03931 D14 -3.14075 -0.00148 -0.00550 0.00000 -0.00550 3.13694 D15 -1.07882 -0.00005 0.02369 0.00000 0.02369 -1.05513 D16 -0.99847 -0.00077 -0.02593 0.00000 -0.02593 -1.02440 D17 1.10212 -0.00124 -0.02889 0.00000 -0.02889 1.07323 D18 -3.11913 0.00019 0.00030 0.00000 0.00030 -3.11884 D19 2.25123 0.00018 -0.03345 0.00000 -0.03345 2.21778 D20 -1.04744 0.00331 0.11955 0.00000 0.11954 -0.92789 D21 -1.81581 -0.00296 -0.09391 0.00000 -0.09391 -1.90972 D22 1.16871 0.00017 0.05908 0.00000 0.05908 1.22780 D23 0.23315 -0.00268 -0.07755 0.00000 -0.07755 0.15560 D24 -3.06551 0.00046 0.07544 0.00000 0.07544 -2.99007 D25 3.02709 0.00492 0.12823 0.00000 0.12823 -3.12786 D26 -0.11243 0.00414 0.10499 0.00000 0.10499 -0.00744 D27 0.06112 -0.00091 -0.04303 0.00000 -0.04303 0.01809 D28 -3.07840 -0.00170 -0.06627 0.00000 -0.06627 3.13852 D29 -3.10452 0.00142 -0.07387 0.00000 -0.07387 3.10480 D30 -0.10558 0.00172 0.06474 0.00000 0.06474 -0.04083 D31 0.04364 0.00042 -0.00697 0.00000 -0.00697 0.03667 D32 3.13048 0.00096 0.04202 0.00000 0.04202 -3.11069 D33 -3.10006 0.00120 0.01714 0.00000 0.01714 -3.08291 D34 -0.01323 0.00174 0.06613 0.00000 0.06613 0.05291 D35 -2.29137 0.00039 0.06704 0.00000 0.06704 -2.22433 D36 0.86519 -0.00045 0.02989 0.00000 0.02989 0.89509 D37 0.85244 -0.00045 0.04183 0.00000 0.04183 0.89427 D38 -2.27418 -0.00128 0.00468 0.00000 0.00468 -2.26950 D39 -0.10178 0.00111 0.03698 0.00000 0.03698 -0.06480 D40 3.08845 0.00083 -0.00642 0.00000 -0.00642 3.08203 D41 -2.30281 -0.00072 -0.04417 0.00000 -0.04417 -2.34698 D42 0.85512 -0.00022 -0.00324 0.00000 -0.00324 0.85189 D43 0.78732 -0.00007 0.00189 0.00000 0.00189 0.78921 D44 -2.33793 0.00043 0.04282 0.00000 0.04282 -2.29512 D45 0.05964 -0.00136 -0.01757 0.00000 -0.01757 0.04207 D46 -3.13467 -0.00011 0.00509 0.00000 0.00509 -3.12958 D47 0.04403 0.00022 -0.03319 0.00000 -0.03319 0.01084 D48 -3.04170 -0.00185 -0.05908 0.00000 -0.05908 -3.10078 D49 -3.01076 0.00365 -0.02504 0.00000 -0.02504 -3.03580 D50 0.64013 -0.00627 -0.02400 0.00000 -0.02400 0.61613 D51 0.07952 0.00604 -0.00098 0.00000 -0.00098 0.07854 D52 -2.55277 -0.00388 0.00006 0.00000 0.00006 -2.55271 D53 0.91163 -0.00107 0.01668 0.00000 0.01668 0.92832 D54 2.99169 -0.00123 0.01823 0.00000 0.01823 3.00992 D55 -1.19722 0.00071 0.03782 0.00000 0.03782 -1.15940 D56 -2.70941 -0.00226 -0.00079 0.00000 -0.00079 -2.71020 D57 -0.62935 -0.00241 0.00075 0.00000 0.00075 -0.62860 D58 1.46492 -0.00047 0.02035 0.00000 0.02035 1.48527 D59 -1.37758 -0.00183 0.01636 0.00000 0.01636 -1.36121 D60 0.70636 -0.01231 -0.03546 0.00000 -0.03546 0.67090 D61 2.92972 0.00541 0.02273 0.00000 0.02273 2.95245 D62 2.22634 0.00487 0.05470 0.00000 0.05470 2.28105 D63 -1.97290 -0.00561 0.00288 0.00000 0.00288 -1.97003 D64 0.25046 0.01211 0.06107 0.00000 0.06107 0.31153 D65 -3.06963 -0.00687 -0.02969 0.00000 -0.02969 -3.09931 D66 -1.01196 -0.00583 -0.01536 0.00000 -0.01536 -1.02732 D67 1.14167 -0.00807 -0.04776 0.00000 -0.04776 1.09391 D68 1.18051 -0.00633 -0.03867 0.00000 -0.03867 1.14184 D69 -3.04500 -0.00530 -0.02435 0.00000 -0.02435 -3.06935 D70 -0.89137 -0.00753 -0.05675 0.00000 -0.05675 -0.94812 D71 -1.23170 0.01335 0.06185 0.00000 0.06185 -1.16985 D72 0.82597 0.01438 0.07618 0.00000 0.07618 0.90215 D73 2.97960 0.01214 0.04377 0.00000 0.04377 3.02338 D74 -3.12009 0.00022 0.01654 0.00000 0.01654 -3.10355 D75 0.04176 0.00003 0.00787 0.00000 0.00787 0.04963 D76 0.00622 -0.00036 -0.02358 0.00000 -0.02358 -0.01737 D77 -3.11512 -0.00055 -0.03226 0.00000 -0.03226 3.13581 D78 3.09416 0.00018 -0.00652 0.00000 -0.00652 3.08764 D79 -0.02548 -0.00027 -0.01666 0.00000 -0.01666 -0.04214 D80 -0.03107 0.00068 0.03403 0.00000 0.03403 0.00296 D81 3.13248 0.00023 0.02389 0.00000 0.02389 -3.12682 D82 0.01706 -0.00010 0.00035 0.00000 0.00035 0.01741 D83 -3.13351 0.00018 0.00722 0.00000 0.00722 -3.12629 D84 3.13846 0.00006 0.00890 0.00000 0.00890 -3.13583 D85 -0.01212 0.00035 0.01578 0.00000 0.01578 0.00366 D86 -0.01653 0.00027 0.01345 0.00000 0.01345 -0.00308 D87 3.11785 0.00054 0.01828 0.00000 0.01828 3.13612 D88 3.13380 0.00000 0.00677 0.00000 0.00677 3.14058 D89 -0.01500 0.00027 0.01160 0.00000 0.01160 -0.00341 D90 -0.00765 0.00008 -0.00323 0.00000 -0.00323 -0.01088 D91 3.13839 0.00007 -0.00543 0.00000 -0.00543 3.13296 D92 3.14108 -0.00018 -0.00798 0.00000 -0.00798 3.13310 D93 0.00394 -0.00019 -0.01019 0.00000 -0.01019 -0.00624 D94 0.03191 -0.00057 -0.02108 0.00000 -0.02108 0.01083 D95 -3.13151 -0.00013 -0.01098 0.00000 -0.01098 3.14069 D96 -3.11432 -0.00055 -0.01873 0.00000 -0.01873 -3.13305 D97 0.00544 -0.00010 -0.00863 0.00000 -0.00863 -0.00319 D98 -3.11071 -0.00096 -0.05011 0.00000 -0.05011 3.12237 D99 0.01968 -0.00106 -0.04489 0.00000 -0.04489 -0.02521 D100 0.01530 -0.00008 -0.01196 0.00000 -0.01196 0.00334 D101 -3.13749 -0.00019 -0.00674 0.00000 -0.00674 3.13895 D102 -2.09453 0.00182 0.03847 0.00000 0.03847 -2.05605 D103 2.08471 -0.00018 0.02091 0.00000 0.02091 2.10561 D104 0.07107 -0.00223 -0.02688 0.00000 -0.02688 0.04419 D105 1.05806 0.00187 0.03316 0.00000 0.03316 1.09122 D106 -1.04589 -0.00012 0.01559 0.00000 0.01559 -1.03030 D107 -3.05953 -0.00217 -0.03219 0.00000 -0.03219 -3.09172 D108 3.06905 0.00021 0.02009 0.00000 0.02009 3.08913 D109 -1.10611 0.00042 0.01792 0.00000 0.01792 -1.08819 D110 0.94236 -0.00161 0.00124 0.00000 0.00124 0.94360 D111 -1.16766 0.00085 0.03462 0.00000 0.03462 -1.13305 D112 0.94037 0.00106 0.03245 0.00000 0.03245 0.97281 D113 2.98883 -0.00097 0.01577 0.00000 0.01577 3.00460 D114 0.97437 0.00052 0.02772 0.00000 0.02772 1.00209 D115 3.08240 0.00073 0.02555 0.00000 0.02555 3.10795 D116 -1.15232 -0.00130 0.00887 0.00000 0.00887 -1.14345 D117 3.07600 -0.00363 -0.04910 0.00000 -0.04910 3.02689 D118 0.94031 0.00122 -0.02049 0.00000 -0.02049 0.91982 D119 -1.23825 0.00274 0.02561 0.00000 0.02561 -1.21264 D120 -1.17829 -0.00309 -0.02710 0.00000 -0.02710 -1.20540 D121 2.97891 -0.00156 -0.02400 0.00000 -0.02400 2.95492 D122 0.85714 0.00283 0.03248 0.00000 0.03248 0.88961 D123 3.00646 -0.00344 -0.04699 0.00000 -0.04699 2.95947 D124 0.88048 -0.00191 -0.04388 0.00000 -0.04388 0.83660 D125 -1.24130 0.00248 0.01259 0.00000 0.01259 -1.22871 D126 0.97235 -0.00232 -0.02440 0.00000 -0.02440 0.94795 D127 -1.15363 -0.00079 -0.02130 0.00000 -0.02130 -1.17493 D128 3.00778 0.00361 0.03517 0.00000 0.03517 3.04296 D129 3.11896 0.00397 0.02624 0.00000 0.02624 -3.13798 D130 -1.08226 0.00256 0.01881 0.00000 0.01881 -1.06345 D131 0.97097 0.00364 0.02956 0.00000 0.02956 1.00053 D132 -1.04630 -0.00097 -0.01068 0.00000 -0.01068 -1.05698 D133 1.03567 -0.00239 -0.01812 0.00000 -0.01812 1.01755 D134 3.08889 -0.00131 -0.00737 0.00000 -0.00737 3.08153 D135 1.04441 -0.00088 -0.00927 0.00000 -0.00927 1.03514 D136 3.12637 -0.00229 -0.01670 0.00000 -0.01670 3.10967 D137 -1.10359 -0.00121 -0.00595 0.00000 -0.00595 -1.10954 D138 -3.13658 0.00577 0.01038 0.00000 0.01038 -3.12620 D139 1.04590 -0.00532 -0.03327 0.00000 -0.03327 1.01263 D140 -1.01132 -0.00200 -0.05104 0.00000 -0.05104 -1.06236 D141 -2.82861 0.00108 0.01503 0.00000 0.01503 -2.81358 D142 0.32786 0.00061 0.01091 0.00000 0.01091 0.33876 D143 1.38449 -0.00031 -0.00483 0.00000 -0.00483 1.37966 D144 -1.74223 -0.00078 -0.00895 0.00000 -0.00895 -1.75118 D145 -0.63070 -0.00017 -0.00049 0.00000 -0.00049 -0.63119 D146 2.52576 -0.00064 -0.00461 0.00000 -0.00461 2.52115 D147 -3.09878 -0.00045 -0.00899 0.00000 -0.00899 -3.10777 D148 0.02845 0.00001 -0.00496 0.00000 -0.00496 0.02348 Item Value Threshold Converged? Maximum Force 0.093558 0.000450 NO RMS Force 0.008734 0.000300 NO Maximum Displacement 0.854030 0.001800 NO RMS Displacement 0.219167 0.001200 NO Predicted change in Energy=-4.435205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166876 -3.210787 -0.394053 2 6 0 -0.338455 -4.183156 0.786468 3 1 0 -0.064382 -3.709658 1.736005 4 1 0 -1.376615 -4.519109 0.861351 5 1 0 0.303188 -5.060623 0.647452 6 6 0 -0.500814 -3.897955 -1.733014 7 1 0 -0.329817 -3.228966 -2.584439 8 1 0 0.123043 -4.788571 -1.869867 9 1 0 -1.551547 -4.204748 -1.751269 10 6 0 -1.032171 -1.971380 -0.213767 11 6 0 -0.516524 -0.658659 -0.287041 12 6 0 -1.455849 0.382986 -0.078547 13 7 0 -2.737754 0.120423 0.211939 14 6 0 -3.118749 -1.160268 0.223866 15 7 0 -2.329436 -2.215008 0.016481 16 7 0 -4.464762 -1.424621 0.514144 17 6 0 -4.881770 -2.827878 0.667738 18 1 0 -4.227683 -3.297148 1.404189 19 1 0 -5.911409 -2.841495 1.019358 20 1 0 -4.804880 -3.383318 -0.272539 21 16 0 -5.680973 -0.316360 -0.048026 22 6 0 -5.574364 1.046141 1.121351 23 1 0 -6.355956 1.753044 0.832104 24 1 0 -5.762150 0.654675 2.122280 25 1 0 -4.583197 1.487800 1.035696 26 8 0 -5.335211 0.168941 -1.382760 27 8 0 -6.951347 -1.008630 0.183535 28 6 0 -1.125223 1.835497 -0.151060 29 6 0 -1.599077 2.698965 0.848455 30 6 0 -1.350556 4.068583 0.793412 31 6 0 -0.637201 4.571179 -0.288460 32 6 0 -0.166642 3.748809 -1.305781 33 6 0 -0.408909 2.380134 -1.227192 34 1 0 -0.045603 1.732588 -2.017490 35 1 0 0.379213 4.181567 -2.137151 36 9 0 -0.396728 5.896307 -0.354629 37 1 0 -1.699916 4.743698 1.567604 38 1 0 -2.158979 2.286887 1.682013 39 6 0 0.926712 -0.433085 -0.539884 40 6 0 1.744661 0.325151 0.198432 41 6 0 3.210895 0.504995 -0.085160 42 6 0 4.059172 -0.030258 1.084751 43 6 0 5.578885 0.027011 0.893005 44 6 0 6.079863 -0.958532 -0.180090 45 6 0 7.580346 -0.898070 -0.358255 46 8 0 7.980737 -1.429184 -1.530952 47 1 0 8.955950 -1.374914 -1.543301 48 8 0 8.369599 -0.440230 0.448455 49 1 0 5.826213 -1.981848 0.129402 50 1 0 5.605336 -0.794729 -1.153717 51 8 0 6.155867 -0.267295 2.152417 52 1 0 7.120718 -0.213825 2.021130 53 1 0 5.871880 1.047171 0.581186 54 1 0 3.823529 0.554091 1.981672 55 1 0 3.774361 -1.069253 1.293840 56 8 0 3.407327 1.908619 -0.288569 57 1 0 4.359520 2.073762 -0.370721 58 1 0 3.458421 -0.047796 -1.007617 59 1 0 1.369598 0.868427 1.064306 60 1 0 1.349698 -0.955701 -1.398997 61 1 0 0.881358 -2.896859 -0.418410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687741 0.0544959 0.0438144 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4729284635 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.012849 0.001332 -0.006502 Ang= -1.66 deg. 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(RB3LYP) = -1968.75634620 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007952 -0.000004319 -0.000009811 2 6 -0.000000381 -0.000000773 0.000004058 3 1 -0.000002686 -0.000002019 0.000001652 4 1 -0.000000044 0.000003742 -0.000005710 5 1 -0.000000194 0.000002447 0.000000421 6 6 0.000001839 0.000009263 0.000004374 7 1 0.000003112 -0.000002420 0.000001430 8 1 0.000001000 0.000003905 0.000000176 9 1 0.000001087 0.000004137 0.000001789 10 6 -0.000010774 0.000004587 -0.000007355 11 6 0.000000762 0.000005623 0.000000563 12 6 0.000001141 -0.000000918 0.000001429 13 7 -0.000002294 0.000001162 0.000001595 14 6 -0.000000945 -0.000007403 -0.000005716 15 7 -0.000003796 0.000003403 0.000007275 16 7 0.000007757 0.000004292 0.000000514 17 6 -0.000003132 0.000004997 -0.000000909 18 1 0.000000808 0.000000667 -0.000000243 19 1 0.000001795 0.000000256 -0.000002101 20 1 -0.000000535 -0.000000919 -0.000000501 21 16 0.000010043 -0.000005660 0.000017737 22 6 0.000000637 0.000003732 -0.000002313 23 1 0.000000765 -0.000001589 -0.000002153 24 1 0.000000251 -0.000001956 -0.000001803 25 1 0.000001039 -0.000002407 -0.000001114 26 8 0.000000581 0.000003522 -0.000004955 27 8 -0.000004758 -0.000000034 -0.000016280 28 6 0.000000632 -0.000005778 -0.000002603 29 6 0.000000834 -0.000001369 -0.000000820 30 6 0.000000152 -0.000001702 0.000000465 31 6 -0.000000080 -0.000002556 -0.000001348 32 6 0.000000151 -0.000000899 -0.000001693 33 6 0.000000188 0.000000830 -0.000000377 34 1 0.000000876 -0.000000498 0.000000423 35 1 0.000001071 -0.000001567 -0.000002023 36 9 0.000000301 -0.000003279 -0.000000463 37 1 0.000000261 -0.000002580 -0.000001093 38 1 0.000000417 -0.000000665 -0.000000995 39 6 0.000001573 0.000001156 -0.000003578 40 6 0.000000531 -0.000001219 0.000007293 41 6 0.000001375 0.000004264 -0.000006200 42 6 -0.000001914 -0.000000537 0.000005545 43 6 -0.000003001 -0.000000700 0.000000836 44 6 -0.000004864 0.000002127 0.000002873 45 6 -0.000002439 -0.000004397 0.000001295 46 8 -0.000000981 0.000001176 0.000004235 47 1 -0.000000280 0.000001563 0.000000576 48 8 -0.000001029 0.000001910 0.000004548 49 1 -0.000000718 -0.000000994 0.000000893 50 1 0.000000377 0.000001456 0.000000282 51 8 -0.000000338 0.000001628 0.000001090 52 1 -0.000002165 0.000000384 0.000002773 53 1 0.000000528 -0.000002764 0.000000611 54 1 -0.000001368 -0.000001337 0.000000096 55 1 -0.000000228 0.000001248 0.000001800 56 8 -0.000002865 -0.000002066 0.000002599 57 1 0.000000265 -0.000000277 0.000001231 58 1 -0.000002108 -0.000001362 0.000000647 59 1 -0.000000064 -0.000001923 -0.000002090 60 1 -0.000000052 -0.000000515 -0.000007761 61 1 0.000003929 -0.000004075 0.000008883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017737 RMS 0.000003615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029085 RMS 0.000003435 Search for a local minimum. Step number 58 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 58 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 ITU= -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.16370 0.00000 0.00043 0.00121 0.00174 Eigenvalues --- 0.00250 0.00254 0.00262 0.00283 0.00446 Eigenvalues --- 0.00467 0.00495 0.00508 0.00747 0.00778 Eigenvalues --- 0.00917 0.00970 0.01307 0.01504 0.01517 Eigenvalues --- 0.01565 0.01675 0.01700 0.01763 0.01764 Eigenvalues --- 0.01766 0.01769 0.01774 0.01813 0.01854 Eigenvalues --- 0.01939 0.02138 0.02325 0.02496 0.03102 Eigenvalues --- 0.03243 0.03418 0.03612 0.03796 0.04293 Eigenvalues --- 0.04420 0.04592 0.04642 0.04781 0.04898 Eigenvalues --- 0.05025 0.05134 0.05227 0.05363 0.05422 Eigenvalues --- 0.05464 0.05545 0.05750 0.06052 0.06422 Eigenvalues --- 0.06523 0.07063 0.07416 0.07508 0.08249 Eigenvalues --- 0.08834 0.08936 0.09374 0.10029 0.12461 Eigenvalues --- 0.12915 0.13410 0.14601 0.14959 0.15412 Eigenvalues --- 0.15719 0.15751 0.15884 0.15950 0.15965 Eigenvalues --- 0.15974 0.15994 0.15997 0.16005 0.16013 Eigenvalues --- 0.16026 0.16098 0.16118 0.16262 0.16328 Eigenvalues --- 0.16482 0.16802 0.17232 0.17318 0.17478 Eigenvalues --- 0.17861 0.18368 0.18590 0.19899 0.20623 Eigenvalues --- 0.21255 0.21752 0.22078 0.22883 0.23054 Eigenvalues --- 0.23669 0.23803 0.24259 0.24366 0.24933 Eigenvalues --- 0.25034 0.25357 0.25608 0.25720 0.26120 Eigenvalues --- 0.26319 0.26963 0.27345 0.27565 0.27969 Eigenvalues --- 0.28333 0.28358 0.28463 0.28650 0.28785 Eigenvalues --- 0.28946 0.29483 0.30032 0.30482 0.31563 Eigenvalues --- 0.32538 0.32927 0.33550 0.33659 0.34110 Eigenvalues --- 0.34443 0.34474 0.34683 0.34710 0.34731 Eigenvalues --- 0.34750 0.34784 0.34788 0.34801 0.34808 Eigenvalues --- 0.34810 0.34812 0.34813 0.34814 0.34816 Eigenvalues --- 0.34824 0.34829 0.34846 0.34878 0.34916 Eigenvalues --- 0.34978 0.35223 0.35503 0.35851 0.36761 Eigenvalues --- 0.37528 0.38359 0.38560 0.39570 0.39750 Eigenvalues --- 0.40166 0.40843 0.41162 0.41673 0.41810 Eigenvalues --- 0.42051 0.42379 0.43060 0.45085 0.46658 Eigenvalues --- 0.50270 0.54132 0.57754 0.60829 0.75884 Eigenvalues --- 0.78618 1.10050 RFO step: Lambda=-1.63695420D-01 EMin=-1.63695415D-01 I= 1 Eig= -1.64D-01 Dot1= 8.89D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.89D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.27D-07. Quartic linear search produced a step of -0.00267. Maximum step size ( 0.335) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.20809445 RMS(Int)= 0.00796426 Iteration 2 RMS(Cart)= 0.02200862 RMS(Int)= 0.00045042 Iteration 3 RMS(Cart)= 0.00022592 RMS(Int)= 0.00044556 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00044556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00000 0.00000 0.01339 0.01339 2.92171 R2 2.91320 0.00001 0.00000 -0.04633 -0.04633 2.86687 R3 2.87671 0.00000 0.00000 -0.04208 -0.04208 2.83463 R4 2.06831 -0.00001 0.00000 -0.03815 -0.03815 2.03016 R5 2.07090 0.00000 0.00000 -0.00745 -0.00745 2.06345 R6 2.06685 0.00000 0.00000 -0.01214 -0.01214 2.05471 R7 2.07094 0.00000 0.00000 0.00435 0.00435 2.07529 R8 2.07157 -0.00001 0.00000 0.01411 0.01411 2.08568 R9 2.07106 0.00000 0.00000 -0.00052 -0.00052 2.07054 R10 2.06879 0.00000 0.00000 0.03073 0.03073 2.09952 R11 2.66880 0.00001 0.00000 0.02826 0.02858 2.69738 R12 2.53200 0.00000 0.00000 -0.05823 -0.05817 2.47383 R13 2.67970 0.00000 0.00000 -0.03089 -0.03062 2.64908 R14 2.80148 0.00000 0.00000 0.02605 0.02605 2.82753 R15 2.53294 0.00000 0.00000 0.16044 0.16037 2.69331 R16 2.81839 0.00000 0.00000 0.03698 0.03698 2.85537 R17 2.52508 0.00000 0.00000 0.03805 0.03772 2.56280 R18 2.52015 0.00000 0.00000 0.04103 0.04075 2.56090 R19 2.64959 0.00000 0.00000 -0.01618 -0.01618 2.63341 R20 2.78157 0.00000 0.00000 -0.00642 -0.00642 2.77515 R21 3.28587 0.00000 0.00000 0.06308 0.06308 3.34895 R22 2.06180 0.00000 0.00000 -0.01673 -0.01673 2.04507 R23 2.05623 0.00000 0.00000 -0.00154 -0.00154 2.05469 R24 2.06884 0.00000 0.00000 0.01317 0.01317 2.08201 R25 3.39900 0.00000 0.00000 -0.01227 -0.01227 3.38672 R26 2.76222 0.00000 0.00000 -0.09249 -0.09249 2.66973 R27 2.76876 -0.00002 0.00000 -0.03966 -0.03966 2.72910 R28 2.06514 0.00000 0.00000 0.00702 0.00702 2.07215 R29 2.06177 0.00000 0.00000 -0.00917 -0.00917 2.05259 R30 2.05695 0.00000 0.00000 0.00006 0.00006 2.05701 R31 2.65178 0.00000 0.00000 0.01485 0.01485 2.66664 R32 2.65087 0.00000 0.00000 -0.01221 -0.01217 2.63870 R33 2.63252 0.00000 0.00000 -0.01811 -0.01811 2.61441 R34 2.05113 0.00000 0.00000 -0.00187 -0.00187 2.04926 R35 2.62660 0.00000 0.00000 0.02396 0.02394 2.65054 R36 2.05034 0.00000 0.00000 0.00190 0.00190 2.05224 R37 2.62710 0.00000 0.00000 -0.03022 -0.03025 2.59685 R38 2.54810 0.00000 0.00000 -0.00408 -0.00408 2.54402 R39 2.63082 0.00000 0.00000 0.04285 0.04285 2.67367 R40 2.04965 0.00000 0.00000 -0.00280 -0.00280 2.04685 R41 2.04918 0.00000 0.00000 -0.01013 -0.01013 2.03905 R42 2.52763 0.00000 0.00000 -0.09082 -0.09081 2.43681 R43 2.06155 0.00000 0.00000 0.00359 0.00359 2.06515 R44 2.84252 0.00000 0.00000 0.02413 0.02413 2.86665 R45 2.05760 0.00000 0.00000 0.02356 0.02356 2.08115 R46 2.91212 0.00000 0.00000 -0.04950 -0.04950 2.86262 R47 2.70576 0.00000 0.00000 -0.04509 -0.04509 2.66067 R48 2.08537 0.00000 0.00000 0.01605 0.01605 2.10142 R49 2.89663 0.00000 0.00000 0.00896 0.00896 2.90560 R50 2.07135 0.00000 0.00000 0.00584 0.00584 2.07719 R51 2.07384 0.00000 0.00000 0.01161 0.01161 2.08545 R52 2.91153 0.00000 0.00000 0.07587 0.07587 2.98741 R53 2.67624 0.00000 0.00000 -0.03638 -0.03638 2.63987 R54 2.09052 0.00000 0.00000 -0.01657 -0.01657 2.07395 R55 2.85770 0.00000 0.00000 -0.01186 -0.01186 2.84584 R56 2.07638 0.00000 0.00000 0.00460 0.00460 2.08098 R57 2.07005 0.00000 0.00000 -0.00755 -0.00755 2.06250 R58 2.54771 0.00000 0.00000 -0.01090 -0.01090 2.53680 R59 2.30153 0.00000 0.00000 0.02562 0.02562 2.32715 R60 1.84588 0.00000 0.00000 -0.01926 -0.01926 1.82662 R61 1.84288 0.00000 0.00000 -0.00281 -0.00281 1.84007 R62 1.83283 0.00000 0.00000 0.00821 0.00821 1.84105 A1 1.93955 0.00000 0.00000 0.00001 -0.00184 1.93771 A2 1.93927 0.00000 0.00000 -0.02560 -0.02677 1.91249 A3 1.88080 -0.00001 0.00000 0.01079 0.01085 1.89165 A4 1.92053 -0.00001 0.00000 -0.05357 -0.05416 1.86638 A5 1.89229 0.00001 0.00000 0.03095 0.03143 1.92372 A6 1.88967 0.00001 0.00000 0.04179 0.04254 1.93221 A7 1.94310 0.00000 0.00000 0.00237 0.00219 1.94529 A8 1.93094 -0.00001 0.00000 0.00216 0.00217 1.93311 A9 1.92123 0.00000 0.00000 -0.02631 -0.02643 1.89480 A10 1.88681 0.00000 0.00000 0.01317 0.01313 1.89994 A11 1.88540 0.00000 0.00000 -0.01900 -0.01932 1.86608 A12 1.89494 0.00000 0.00000 0.02856 0.02863 1.92356 A13 1.94849 0.00000 0.00000 -0.00001 -0.00009 1.94840 A14 1.92558 0.00000 0.00000 0.02175 0.02147 1.94704 A15 1.92549 0.00000 0.00000 0.04643 0.04624 1.97173 A16 1.88614 0.00000 0.00000 0.00701 0.00686 1.89300 A17 1.88366 0.00000 0.00000 -0.03382 -0.03381 1.84984 A18 1.89286 0.00000 0.00000 -0.04476 -0.04512 1.84775 A19 2.14492 0.00003 0.00000 0.04786 0.04765 2.19257 A20 2.00717 -0.00003 0.00000 -0.11797 -0.11819 1.88898 A21 2.13109 0.00000 0.00000 0.07014 0.07054 2.20163 A22 2.01895 -0.00001 0.00000 -0.01544 -0.01506 2.00390 A23 2.10103 0.00002 0.00000 -0.04147 -0.04208 2.05896 A24 2.16299 -0.00001 0.00000 0.05777 0.05712 2.22010 A25 2.11939 0.00000 0.00000 -0.03260 -0.03235 2.08704 A26 2.16688 0.00000 0.00000 0.08215 0.08200 2.24888 A27 1.99690 0.00000 0.00000 -0.04950 -0.04965 1.94726 A28 2.05147 0.00000 0.00000 0.01678 0.01621 2.06767 A29 2.19924 0.00000 0.00000 -0.03552 -0.03608 2.16316 A30 2.04460 0.00000 0.00000 0.02698 0.02723 2.07183 A31 2.03898 0.00000 0.00000 0.00822 0.00847 2.04745 A32 2.04424 0.00000 0.00000 -0.00356 -0.00382 2.04042 A33 2.06385 0.00000 0.00000 0.00346 0.00387 2.06772 A34 2.07643 0.00000 0.00000 -0.06986 -0.07006 2.00638 A35 2.02997 0.00000 0.00000 0.07035 0.07044 2.10041 A36 1.88665 0.00000 0.00000 -0.01400 -0.01395 1.87270 A37 1.88992 0.00000 0.00000 0.01437 0.01427 1.90418 A38 1.95429 0.00000 0.00000 0.01902 0.01893 1.97321 A39 1.92174 0.00000 0.00000 -0.01157 -0.01153 1.91021 A40 1.89590 0.00000 0.00000 -0.00120 -0.00114 1.89476 A41 1.91522 0.00000 0.00000 -0.00715 -0.00737 1.90785 A42 1.80407 0.00000 0.00000 -0.04722 -0.04677 1.75730 A43 1.91919 0.00000 0.00000 0.01168 0.01193 1.93112 A44 1.82783 0.00000 0.00000 0.05916 0.05866 1.88649 A45 1.90513 0.00000 0.00000 0.03485 0.03510 1.94023 A46 1.88236 0.00000 0.00000 -0.02135 -0.02047 1.86190 A47 2.10167 0.00000 0.00000 -0.04019 -0.04060 2.06106 A48 1.84994 0.00000 0.00000 0.02417 0.02418 1.87412 A49 1.89067 0.00000 0.00000 -0.04359 -0.04352 1.84714 A50 1.88617 0.00000 0.00000 0.00600 0.00586 1.89203 A51 1.93030 0.00000 0.00000 0.00352 0.00377 1.93407 A52 1.94761 0.00000 0.00000 -0.00351 -0.00371 1.94391 A53 1.95466 0.00000 0.00000 0.01253 0.01243 1.96708 A54 2.08264 0.00000 0.00000 -0.06293 -0.06313 2.01950 A55 2.12777 0.00000 0.00000 0.08407 0.08325 2.21102 A56 2.07139 0.00000 0.00000 -0.02395 -0.02429 2.04710 A57 2.11365 0.00000 0.00000 0.01402 0.01393 2.12759 A58 2.08012 0.00000 0.00000 -0.01911 -0.01910 2.06101 A59 2.08936 0.00000 0.00000 0.00522 0.00523 2.09458 A60 2.06897 0.00000 0.00000 0.01139 0.01132 2.08029 A61 2.12483 0.00000 0.00000 -0.01889 -0.01886 2.10597 A62 2.08939 0.00000 0.00000 0.00751 0.00754 2.09693 A63 2.12870 0.00000 0.00000 -0.01803 -0.01816 2.11053 A64 2.07725 0.00000 0.00000 -0.01401 -0.01400 2.06325 A65 2.07723 0.00000 0.00000 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-0.01866 0.05989 D52 -2.55271 0.00000 0.00000 -0.04740 -0.04747 -2.60018 D53 0.92832 0.00000 0.00000 0.02051 0.02014 0.94846 D54 3.00992 0.00000 0.00000 0.00689 0.00643 3.01635 D55 -1.15940 0.00000 0.00000 0.01958 0.01933 -1.14007 D56 -2.71020 0.00000 0.00000 0.00859 0.00895 -2.70126 D57 -0.62860 0.00000 0.00000 -0.00502 -0.00477 -0.63337 D58 1.48527 0.00000 0.00000 0.00766 0.00813 1.49340 D59 -1.36121 0.00000 0.00000 0.00426 0.00344 -1.35778 D60 0.67090 0.00000 0.00000 0.02495 0.02437 0.69527 D61 2.95245 0.00000 0.00000 0.02409 0.02435 2.97680 D62 2.28105 0.00000 0.00000 -0.00590 -0.00596 2.27508 D63 -1.97003 0.00000 0.00000 0.01478 0.01497 -1.95506 D64 0.31153 0.00000 0.00000 0.01393 0.01495 0.32648 D65 -3.09931 0.00000 0.00000 -0.00826 -0.00844 -3.10775 D66 -1.02732 0.00000 0.00000 -0.01337 -0.01378 -1.04110 D67 1.09391 0.00000 0.00000 -0.02028 -0.02061 1.07330 D68 1.14184 0.00000 0.00000 -0.01300 -0.01274 1.12910 D69 -3.06935 0.00000 0.00000 -0.01812 -0.01809 -3.08744 D70 -0.94812 0.00000 0.00000 -0.02503 -0.02492 -0.97304 D71 -1.16985 0.00000 0.00000 0.02929 0.02959 -1.14026 D72 0.90215 0.00000 0.00000 0.02417 0.02424 0.92639 D73 3.02338 0.00000 0.00000 0.01726 0.01741 3.04079 D74 -3.10355 0.00000 0.00000 0.02483 0.02203 -3.08152 D75 0.04963 0.00000 0.00000 0.01201 0.00976 0.05939 D76 -0.01737 0.00000 0.00000 -0.02853 -0.02804 -0.04541 D77 3.13581 0.00000 0.00000 -0.04135 -0.04030 3.09551 D78 3.08764 0.00000 0.00000 -0.02098 -0.02305 3.06459 D79 -0.04214 0.00000 0.00000 -0.02480 -0.02644 -0.06858 D80 0.00296 0.00000 0.00000 0.03883 0.03860 0.04156 D81 -3.12682 0.00000 0.00000 0.03501 0.03520 -3.09161 D82 0.01741 0.00000 0.00000 0.00005 -0.00038 0.01703 D83 -3.12629 0.00000 0.00000 0.00092 0.00094 -3.12535 D84 -3.13583 0.00000 0.00000 0.01278 0.01196 -3.12387 D85 0.00366 0.00000 0.00000 0.01365 0.01328 0.01694 D86 -0.00308 0.00000 0.00000 0.01988 0.02007 0.01699 D87 3.13612 0.00000 0.00000 0.00237 0.00275 3.13887 D88 3.14058 0.00000 0.00000 0.01906 0.01880 -3.12381 D89 -0.00341 0.00000 0.00000 0.00155 0.00147 -0.00194 D90 -0.01088 0.00000 0.00000 -0.00978 -0.00964 -0.02052 D91 3.13296 0.00000 0.00000 -0.01333 -0.01374 3.11922 D92 3.13310 0.00000 0.00000 0.00778 0.00821 3.14131 D93 -0.00624 0.00000 0.00000 0.00424 0.00410 -0.00214 D94 0.01083 0.00000 0.00000 -0.02011 -0.02056 -0.00973 D95 3.14069 0.00000 0.00000 -0.01599 -0.01695 3.12374 D96 -3.13305 0.00000 0.00000 -0.01642 -0.01644 3.13369 D97 -0.00319 0.00000 0.00000 -0.01230 -0.01284 -0.01603 D98 3.12237 0.00000 0.00000 0.06580 0.06611 -3.09471 D99 -0.02521 0.00000 0.00000 0.03864 0.03844 0.01324 D100 0.00334 0.00000 0.00000 0.04783 0.04803 0.05137 D101 3.13895 0.00000 0.00000 0.02067 0.02036 -3.12388 D102 -2.05605 0.00000 0.00000 0.01522 0.01610 -2.03996 D103 2.10561 0.00000 0.00000 -0.02264 -0.02239 2.08323 D104 0.04419 0.00000 0.00000 -0.03718 -0.03775 0.00644 D105 1.09122 0.00000 0.00000 0.04081 0.04132 1.13254 D106 -1.03030 0.00000 0.00000 0.00295 0.00283 -1.02746 D107 -3.09172 0.00000 0.00000 -0.01159 -0.01253 -3.10425 D108 3.08913 0.00000 0.00000 0.07227 0.07272 -3.12133 D109 -1.08819 0.00000 0.00000 0.04318 0.04430 -1.04390 D110 0.94360 0.00000 0.00000 0.04782 0.04877 0.99237 D111 -1.13305 0.00000 0.00000 0.07099 0.07051 -1.06254 D112 0.97281 0.00000 0.00000 0.04191 0.04208 1.01490 D113 3.00460 0.00000 0.00000 0.04655 0.04656 3.05117 D114 1.00209 0.00000 0.00000 0.06738 0.06625 1.06833 D115 3.10795 0.00000 0.00000 0.03829 0.03782 -3.13742 D116 -1.14345 0.00000 0.00000 0.04293 0.04230 -1.10115 D117 3.02689 0.00000 0.00000 -0.05346 -0.05307 2.97382 D118 0.91982 0.00000 0.00000 -0.01960 -0.01950 0.90032 D119 -1.21264 0.00000 0.00000 0.00334 0.00286 -1.20979 D120 -1.20540 0.00000 0.00000 -0.00284 -0.00340 -1.20880 D121 2.95492 0.00000 0.00000 -0.03622 -0.03649 2.91843 D122 0.88961 0.00000 0.00000 0.00427 0.00358 0.89319 D123 2.95947 0.00000 0.00000 -0.01730 -0.01701 2.94246 D124 0.83660 0.00000 0.00000 -0.05068 -0.05010 0.78650 D125 -1.22871 0.00000 0.00000 -0.01019 -0.01003 -1.23874 D126 0.94795 0.00000 0.00000 -0.00209 -0.00198 0.94596 D127 -1.17493 0.00000 0.00000 -0.03547 -0.03507 -1.20999 D128 3.04296 0.00000 0.00000 0.00501 0.00499 3.04795 D129 -3.13798 0.00000 0.00000 0.02264 0.02235 -3.11563 D130 -1.06345 0.00000 0.00000 0.01203 0.01212 -1.05133 D131 1.00053 0.00000 0.00000 0.00657 0.00642 1.00695 D132 -1.05698 0.00000 0.00000 0.01160 0.01145 -1.04553 D133 1.01755 0.00000 0.00000 0.00099 0.00122 1.01877 D134 3.08153 0.00000 0.00000 -0.00447 -0.00448 3.07704 D135 1.03514 0.00000 0.00000 0.02751 0.02742 1.06256 D136 3.10967 0.00000 0.00000 0.01690 0.01719 3.12686 D137 -1.10954 0.00000 0.00000 0.01144 0.01149 -1.09805 D138 -3.12620 0.00000 0.00000 0.02996 0.02952 -3.09668 D139 1.01263 0.00000 0.00000 0.01586 0.01606 1.02869 D140 -1.06236 0.00000 0.00000 -0.01206 -0.01181 -1.07417 D141 -2.81358 0.00000 0.00000 0.00777 0.00764 -2.80594 D142 0.33876 0.00000 0.00000 0.03359 0.03332 0.37208 D143 1.37966 0.00000 0.00000 -0.02717 -0.02702 1.35264 D144 -1.75118 0.00000 0.00000 -0.00135 -0.00134 -1.75252 D145 -0.63119 0.00000 0.00000 -0.01153 -0.01133 -0.64252 D146 2.52115 0.00000 0.00000 0.01430 0.01435 2.53551 D147 -3.10777 0.00000 0.00000 -0.01607 -0.01586 -3.12363 D148 0.02348 0.00000 0.00000 -0.04114 -0.04136 -0.01787 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.823938 0.001800 NO RMS Displacement 0.216711 0.001200 NO Predicted change in Energy=-2.934262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.224446 -3.264274 -0.419460 2 6 0 -0.499645 -4.184021 0.792466 3 1 0 -0.120710 -3.747927 1.719043 4 1 0 -1.565483 -4.369379 0.901422 5 1 0 0.036632 -5.130485 0.641985 6 6 0 -0.700528 -3.906143 -1.708993 7 1 0 -0.512207 -3.256075 -2.580820 8 1 0 -0.210927 -4.870742 -1.883249 9 1 0 -1.791858 -4.114357 -1.712573 10 6 0 -0.987829 -1.982731 -0.261462 11 6 0 -0.439037 -0.669431 -0.368787 12 6 0 -1.351117 0.369944 -0.138698 13 7 0 -2.699141 0.059841 0.204766 14 6 0 -3.080255 -1.241628 0.216489 15 7 0 -2.236821 -2.279031 -0.004642 16 7 0 -4.405185 -1.548409 0.520472 17 6 0 -4.783176 -2.960906 0.656888 18 1 0 -4.117767 -3.403017 1.386910 19 1 0 -5.807359 -3.022003 1.016787 20 1 0 -4.693953 -3.524426 -0.285628 21 16 0 -5.593696 -0.352159 -0.024571 22 6 0 -5.391310 0.912432 1.229122 23 1 0 -6.115237 1.707076 1.012647 24 1 0 -5.618724 0.430501 2.175602 25 1 0 -4.369003 1.283233 1.181376 26 8 0 -5.254301 0.139685 -1.304726 27 8 0 -6.911634 -0.912710 0.161094 28 6 0 -1.123729 1.862310 -0.203886 29 6 0 -1.697314 2.615212 0.842731 30 6 0 -1.628368 3.996659 0.872501 31 6 0 -0.988027 4.672419 -0.176602 32 6 0 -0.449639 3.982848 -1.236336 33 6 0 -0.525442 2.570085 -1.248334 34 1 0 -0.109065 2.057161 -2.101460 35 1 0 0.027697 4.501318 -2.058858 36 9 0 -0.935106 6.016783 -0.129311 37 1 0 -2.063921 4.555321 1.695654 38 1 0 -2.203638 2.080143 1.638538 39 6 0 1.006305 -0.540504 -0.733718 40 6 0 1.817552 0.169117 -0.025806 41 6 0 3.285911 0.446927 -0.286432 42 6 0 4.074275 -0.152162 0.859993 43 6 0 5.603480 0.007974 0.865203 44 6 0 6.323433 -0.827606 -0.267324 45 6 0 7.823171 -0.694840 -0.234808 46 8 0 8.400296 -1.043870 -1.395495 47 1 0 9.356415 -0.948067 -1.290677 48 8 0 8.468002 -0.344503 0.754123 49 1 0 6.124791 -1.905159 -0.157433 50 1 0 5.943116 -0.542691 -1.249871 51 8 0 5.988431 -0.369040 2.154064 52 1 0 6.952047 -0.241673 2.211988 53 1 0 5.845556 1.068338 0.718564 54 1 0 3.760222 0.305604 1.808708 55 1 0 3.822229 -1.225412 0.909814 56 8 0 3.398355 1.843362 -0.426755 57 1 0 4.343828 2.077826 -0.442621 58 1 0 3.633672 -0.047936 -1.219582 59 1 0 1.471061 0.693087 0.878770 60 1 0 1.355147 -1.073219 -1.621862 61 1 0 0.831772 -3.073843 -0.467335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1657778 0.0537358 0.0430970 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3604.3811775420 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.32D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.010335 0.000471 -0.009014 Ang= -1.57 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.72206795 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0079 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006428801 -0.004760077 0.006606848 2 6 -0.012390815 -0.005640891 -0.002086446 3 1 0.002484495 -0.000802085 -0.002239030 4 1 -0.000145224 0.000237549 0.002308281 5 1 0.002094959 0.000590177 0.001779756 6 6 -0.011819581 0.015592195 0.014510397 7 1 -0.000140984 -0.003895784 0.002193407 8 1 -0.002773354 -0.001312131 -0.002061398 9 1 -0.001379844 -0.007979225 -0.008798793 10 6 -0.006323304 -0.009562401 -0.006766798 11 6 -0.007288471 0.002793637 0.012966404 12 6 0.030490108 0.021929305 0.027762756 13 7 -0.032121516 -0.016532317 -0.008491931 14 6 -0.014995373 -0.009971403 -0.028587551 15 7 0.038966968 0.026536281 -0.001962392 16 7 0.000937166 0.010780553 -0.008054377 17 6 -0.001967488 0.008790714 0.000784282 18 1 -0.000344309 -0.006125444 0.001679756 19 1 0.002521480 0.002338320 -0.000880285 20 1 0.003085787 -0.000839203 -0.003130141 21 16 0.034028778 -0.039475888 0.008423618 22 6 0.000587836 0.002074504 -0.003300774 23 1 -0.001526957 -0.000954405 0.002387941 24 1 0.003646576 -0.002757201 -0.001421112 25 1 0.001180017 0.000014959 0.000983751 26 8 -0.048129727 0.035979997 -0.027443368 27 8 0.011597152 -0.002384151 0.027015549 28 6 0.008009765 -0.002558643 0.008980989 29 6 -0.001865413 -0.002206090 0.001939740 30 6 -0.000474326 0.001425578 -0.005580111 31 6 0.014826773 -0.004979187 0.005974808 32 6 -0.012924359 -0.002819998 0.014392955 33 6 0.000030359 -0.000059023 -0.009203352 34 1 -0.004202937 -0.000989312 0.002762707 35 1 0.000583354 0.000818944 -0.001702066 36 9 -0.002278113 0.000811768 -0.001367699 37 1 -0.000918651 0.000847270 -0.001481293 38 1 0.000779828 -0.000817380 -0.001594359 39 6 0.004598824 0.036874456 0.041944650 40 6 0.008418200 -0.035725832 -0.059974521 41 6 -0.010231509 0.006234887 0.017992901 42 6 0.001463341 -0.014074698 -0.001065444 43 6 -0.012191173 0.008964511 0.010137671 44 6 0.014629520 -0.001710951 -0.001948670 45 6 0.012535609 -0.017439319 -0.011616707 46 8 0.002074607 0.007513422 0.003875972 47 1 -0.003940775 -0.007333357 -0.004836549 48 8 -0.008499328 0.016097026 0.008558036 49 1 0.005336770 0.001253999 -0.000283357 50 1 -0.002521236 0.001931592 -0.000668466 51 8 -0.000852828 -0.013764328 0.001191698 52 1 -0.002243977 -0.000036473 0.000421182 53 1 -0.003849468 0.003590932 -0.004957797 54 1 0.000215858 0.002424930 0.002994357 55 1 0.000716588 -0.001711500 -0.004478304 56 8 0.001648770 -0.001293607 -0.014825132 57 1 0.002459739 0.002115502 0.002309822 58 1 0.005433718 0.003743048 0.002789535 59 1 -0.005402581 0.003708657 0.003463014 60 1 0.002136800 0.000861972 -0.000251269 61 1 -0.010204932 -0.006364388 -0.008073288 ------------------------------------------------------------------- Cartesian Forces: Max 0.059974521 RMS 0.012629085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065744683 RMS 0.008935239 Search for a local minimum. Step number 59 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 58 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 ITU= 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99987. Iteration 1 RMS(Cart)= 0.20243676 RMS(Int)= 0.00800488 Iteration 2 RMS(Cart)= 0.02491764 RMS(Int)= 0.00006381 Iteration 3 RMS(Cart)= 0.00018001 RMS(Int)= 0.00000006 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92171 -0.00023 -0.01339 0.00000 -0.01339 2.90832 R2 2.86687 0.01314 0.04632 0.00000 0.04632 2.91319 R3 2.83463 0.02831 0.04207 0.00000 0.04207 2.87671 R4 2.03016 0.01438 0.03815 0.00000 0.03815 2.06831 R5 2.06345 0.00298 0.00745 0.00000 0.00745 2.07090 R6 2.05471 0.00140 0.01214 0.00000 0.01214 2.06685 R7 2.07529 -0.00074 -0.00435 0.00000 -0.00435 2.07094 R8 2.08568 -0.00378 -0.01411 0.00000 -0.01411 2.07157 R9 2.07054 0.00127 0.00052 0.00000 0.00052 2.07106 R10 2.09952 -0.01050 -0.03073 0.00000 -0.03073 2.06880 R11 2.69738 -0.00940 -0.02858 0.00000 -0.02858 2.66880 R12 2.47383 0.02575 0.05816 0.00000 0.05816 2.53199 R13 2.64908 -0.00614 0.03062 0.00000 0.03062 2.67970 R14 2.82753 -0.00529 -0.02605 0.00000 -0.02605 2.80148 R15 2.69331 -0.05139 -0.16035 0.00000 -0.16035 2.53296 R16 2.85537 -0.01503 -0.03697 0.00000 -0.03697 2.81840 R17 2.56280 -0.02594 -0.03771 0.00000 -0.03771 2.52508 R18 2.56090 -0.00517 -0.04075 0.00000 -0.04075 2.52015 R19 2.63341 0.00465 0.01618 0.00000 0.01618 2.64959 R20 2.77515 -0.00272 0.00642 0.00000 0.00642 2.78157 R21 3.34895 -0.00770 -0.06307 0.00000 -0.06307 3.28587 R22 2.04507 0.00622 0.01673 0.00000 0.01673 2.06180 R23 2.05469 0.00240 0.00154 0.00000 0.00154 2.05623 R24 2.08201 -0.00421 -0.01317 0.00000 -0.01317 2.06884 R25 3.38672 0.00394 0.01227 0.00000 0.01227 3.39899 R26 2.66973 0.06574 0.09248 0.00000 0.09248 2.76221 R27 2.72910 0.02625 0.03966 0.00000 0.03966 2.76876 R28 2.07215 -0.00233 -0.00702 0.00000 -0.00702 2.06514 R29 2.05259 0.00334 0.00917 0.00000 0.00917 2.06177 R30 2.05701 -0.00136 -0.00006 0.00000 -0.00006 2.05695 R31 2.66664 0.00134 -0.01485 0.00000 -0.01485 2.65178 R32 2.63870 -0.00164 0.01217 0.00000 0.01217 2.65087 R33 2.61441 0.00256 0.01811 0.00000 0.01811 2.63252 R34 2.04926 -0.00015 0.00187 0.00000 0.00187 2.05113 R35 2.65054 -0.00580 -0.02394 0.00000 -0.02394 2.62660 R36 2.05224 -0.00053 -0.00190 0.00000 -0.00190 2.05034 R37 2.59685 0.00944 0.03025 0.00000 0.03025 2.62710 R38 2.54402 0.00077 0.00408 0.00000 0.00408 2.54810 R39 2.67367 -0.01338 -0.04285 0.00000 -0.04285 2.63083 R40 2.04685 0.00100 0.00280 0.00000 0.00280 2.04965 R41 2.03905 0.00456 0.01013 0.00000 0.01013 2.04918 R42 2.43681 0.06214 0.09080 0.00000 0.09080 2.52761 R43 2.06515 -0.00186 -0.00359 0.00000 -0.00359 2.06155 R44 2.86665 -0.00347 -0.02413 0.00000 -0.02413 2.84252 R45 2.08115 -0.00692 -0.02355 0.00000 -0.02355 2.05760 R46 2.86262 0.01416 0.04949 0.00000 0.04949 2.91211 R47 2.66067 0.01249 0.04508 0.00000 0.04508 2.70575 R48 2.10142 -0.00327 -0.01605 0.00000 -0.01605 2.08537 R49 2.90560 0.00031 -0.00896 0.00000 -0.00896 2.89663 R50 2.07719 -0.00134 -0.00584 0.00000 -0.00584 2.07135 R51 2.08545 -0.00403 -0.01161 0.00000 -0.01161 2.07384 R52 2.98741 -0.02071 -0.07586 0.00000 -0.07586 2.91154 R53 2.63987 0.01168 0.03637 0.00000 0.03637 2.67624 R54 2.07395 0.00554 0.01657 0.00000 0.01657 2.09052 R55 2.84584 0.00153 0.01186 0.00000 0.01186 2.85770 R56 2.08098 -0.00126 -0.00460 0.00000 -0.00460 2.07638 R57 2.06250 0.00266 0.00755 0.00000 0.00755 2.07005 R58 2.53680 0.00179 0.01090 0.00000 0.01090 2.54771 R59 2.32715 -0.01989 -0.02562 0.00000 -0.02562 2.30153 R60 1.82662 0.00947 0.01926 0.00000 0.01926 1.84588 R61 1.84007 0.00104 0.00281 0.00000 0.00281 1.84288 R62 1.84105 -0.00396 -0.00821 0.00000 -0.00821 1.83283 A1 1.93771 -0.00288 0.00184 0.00000 0.00184 1.93955 A2 1.91249 0.00421 0.02677 0.00000 0.02677 1.93926 A3 1.89165 -0.00085 -0.01085 0.00000 -0.01085 1.88080 A4 1.86638 0.00573 0.05415 0.00000 0.05415 1.92053 A5 1.92372 -0.00212 -0.03143 0.00000 -0.03143 1.89229 A6 1.93221 -0.00407 -0.04253 0.00000 -0.04253 1.88968 A7 1.94529 -0.00130 -0.00219 0.00000 -0.00219 1.94310 A8 1.93311 0.00024 -0.00217 0.00000 -0.00217 1.93094 A9 1.89480 0.00300 0.02643 0.00000 0.02643 1.92123 A10 1.89994 0.00015 -0.01312 0.00000 -0.01312 1.88681 A11 1.86608 0.00028 0.01932 0.00000 0.01932 1.88540 A12 1.92356 -0.00242 -0.02862 0.00000 -0.02862 1.89494 A13 1.94840 0.00147 0.00009 0.00000 0.00009 1.94849 A14 1.94704 -0.00038 -0.02147 0.00000 -0.02147 1.92558 A15 1.97173 -0.00757 -0.04623 0.00000 -0.04623 1.92550 A16 1.89300 -0.00128 -0.00686 0.00000 -0.00686 1.88614 A17 1.84984 0.00347 0.03381 0.00000 0.03381 1.88365 A18 1.84775 0.00473 0.04511 0.00000 0.04511 1.89286 A19 2.19257 -0.01976 -0.04764 0.00000 -0.04764 2.14493 A20 1.88898 0.04771 0.11817 0.00000 0.11817 2.00715 A21 2.20163 -0.02795 -0.07053 0.00000 -0.07053 2.13110 A22 2.00390 0.00745 0.01505 0.00000 0.01505 2.01895 A23 2.05896 0.00775 0.04207 0.00000 0.04207 2.10103 A24 2.22010 -0.01519 -0.05711 0.00000 -0.05711 2.16300 A25 2.08704 0.01358 0.03235 0.00000 0.03235 2.11939 A26 2.24888 -0.01998 -0.08199 0.00000 -0.08199 2.16689 A27 1.94726 0.00640 0.04964 0.00000 0.04964 1.99689 A28 2.06767 -0.00369 -0.01620 0.00000 -0.01620 2.05147 A29 2.16316 0.01065 0.03607 0.00000 0.03607 2.19923 A30 2.07183 -0.00150 -0.02723 0.00000 -0.02723 2.04461 A31 2.04745 -0.00913 -0.00847 0.00000 -0.00847 2.03898 A32 2.04042 -0.00003 0.00382 0.00000 0.00382 2.04424 A33 2.06772 -0.00295 -0.00387 0.00000 -0.00387 2.06385 A34 2.00638 0.02330 0.07005 0.00000 0.07005 2.07643 A35 2.10041 -0.02122 -0.07043 0.00000 -0.07043 2.02998 A36 1.87270 0.00322 0.01395 0.00000 0.01395 1.88665 A37 1.90418 -0.00378 -0.01427 0.00000 -0.01427 1.88992 A38 1.97321 -0.00211 -0.01893 0.00000 -0.01893 1.95429 A39 1.91021 0.00083 0.01152 0.00000 0.01152 1.92174 A40 1.89476 0.00020 0.00114 0.00000 0.00114 1.89590 A41 1.90785 0.00176 0.00737 0.00000 0.00737 1.91522 A42 1.75730 0.01387 0.04676 0.00000 0.04676 1.80406 A43 1.93112 -0.00453 -0.01193 0.00000 -0.01193 1.91919 A44 1.88649 -0.01429 -0.05865 0.00000 -0.05865 1.82784 A45 1.94023 -0.00238 -0.03510 0.00000 -0.03510 1.90513 A46 1.86190 0.00129 0.02047 0.00000 0.02047 1.88236 A47 2.06106 0.00709 0.04060 0.00000 0.04060 2.10166 A48 1.87412 -0.00355 -0.02418 0.00000 -0.02418 1.84994 A49 1.84714 0.00553 0.04352 0.00000 0.04352 1.89066 A50 1.89203 0.00050 -0.00586 0.00000 -0.00586 1.88617 A51 1.93407 -0.00109 -0.00377 0.00000 -0.00377 1.93031 A52 1.94391 0.00094 0.00371 0.00000 0.00371 1.94761 A53 1.96708 -0.00217 -0.01242 0.00000 -0.01242 1.95466 A54 2.01950 0.01343 0.06312 0.00000 0.06312 2.08263 A55 2.21102 -0.01874 -0.08324 0.00000 -0.08324 2.12778 A56 2.04710 0.00552 0.02429 0.00000 0.02429 2.07139 A57 2.12759 -0.00360 -0.01393 0.00000 -0.01393 2.11366 A58 2.06101 0.00341 0.01910 0.00000 0.01910 2.08012 A59 2.09458 0.00019 -0.00523 0.00000 -0.00523 2.08936 A60 2.08029 -0.00293 -0.01132 0.00000 -0.01132 2.06897 A61 2.10597 0.00338 0.01886 0.00000 0.01886 2.12482 A62 2.09693 -0.00045 -0.00754 0.00000 -0.00754 2.08939 A63 2.11053 0.00325 0.01816 0.00000 0.01816 2.12869 A64 2.06325 0.00174 0.01400 0.00000 0.01400 2.07725 A65 2.10923 -0.00498 -0.03199 0.00000 -0.03199 2.07724 A66 2.07900 -0.00035 -0.00601 0.00000 -0.00601 2.07299 A67 2.11539 -0.00155 -0.02649 0.00000 -0.02649 2.08890 A68 2.08879 0.00190 0.03250 0.00000 0.03250 2.12128 A69 2.12086 -0.00184 -0.01038 0.00000 -0.01038 2.11049 A70 2.11272 -0.00125 -0.02025 0.00000 -0.02025 2.09247 A71 2.04957 0.00310 0.03060 0.00000 0.03060 2.08017 A72 2.11909 0.01228 0.07960 0.00000 0.07960 2.19869 A73 2.05393 -0.00729 -0.02877 0.00000 -0.02877 2.02516 A74 2.11016 -0.00499 -0.05102 0.00000 -0.05102 2.05914 A75 2.23371 -0.00696 -0.06877 0.00000 -0.06877 2.16495 A76 2.11158 0.00086 -0.00425 0.00000 -0.00425 2.10732 A77 1.93749 0.00611 0.07342 0.00000 0.07342 2.01090 A78 1.87686 0.00897 0.05355 0.00000 0.05355 1.93040 A79 1.85049 -0.00063 0.00172 0.00000 0.00172 1.85221 A80 1.94484 -0.00642 -0.05216 0.00000 -0.05216 1.89268 A81 2.01098 -0.00793 -0.05812 0.00000 -0.05812 1.95286 A82 1.87163 0.00255 0.04304 0.00000 0.04304 1.91467 A83 1.91003 0.00310 0.00932 0.00000 0.00932 1.91935 A84 2.07028 -0.00726 -0.04632 0.00000 -0.04632 2.02396 A85 1.91750 -0.00015 -0.02339 0.00000 -0.02339 1.89411 A86 1.87541 0.00434 0.03235 0.00000 0.03235 1.90776 A87 1.81096 0.00521 0.05990 0.00000 0.05990 1.87085 A88 1.90528 -0.00009 -0.01243 0.00000 -0.01243 1.89285 A89 1.87632 -0.00189 -0.00813 0.00000 -0.00813 1.86819 A90 1.97737 -0.00181 -0.01071 0.00000 -0.01071 1.96666 A91 1.82253 0.00784 0.03719 0.00000 0.03719 1.85971 A92 1.89605 0.00018 0.01349 0.00000 0.01349 1.90953 A93 1.97449 -0.00697 -0.04187 0.00000 -0.04187 1.93262 A94 1.89073 -0.00041 -0.00743 0.00000 -0.00743 1.88330 A95 1.89995 0.00164 0.01181 0.00000 0.01181 1.91176 A96 1.97303 -0.00635 -0.01339 0.00000 -0.01339 1.95964 A97 1.94289 -0.00350 -0.04161 0.00000 -0.04161 1.90128 A98 1.92651 0.00429 0.03683 0.00000 0.03683 1.96334 A99 1.83771 0.00602 0.03723 0.00000 0.03723 1.87494 A100 1.92138 0.00013 -0.02577 0.00000 -0.02577 1.89561 A101 1.85711 -0.00028 0.00751 0.00000 0.00751 1.86462 A102 1.96768 0.00121 -0.00557 0.00000 -0.00557 1.96211 A103 2.16988 0.00257 0.01964 0.00000 0.01964 2.18951 A104 2.14502 -0.00376 -0.01352 0.00000 -0.01352 2.13151 A105 1.88149 -0.00268 -0.02105 0.00000 -0.02105 1.86044 A106 1.86741 -0.00209 -0.02117 0.00000 -0.02117 1.84624 A107 1.89423 0.00073 -0.00441 0.00000 -0.00441 1.88982 D1 3.09853 -0.00334 0.00438 0.00000 0.00438 3.10292 D2 -1.06654 -0.00388 -0.01521 0.00000 -0.01521 -1.08175 D3 1.04767 -0.00478 -0.03503 0.00000 -0.03503 1.01264 D4 -1.12694 0.00459 0.09144 0.00000 0.09144 -1.03550 D5 0.99117 0.00405 0.07185 0.00000 0.07185 1.06302 D6 3.10538 0.00315 0.05203 0.00000 0.05203 -3.12578 D7 0.98331 0.00163 0.04872 0.00000 0.04872 1.03203 D8 3.10142 0.00109 0.02913 0.00000 0.02913 3.13055 D9 -1.06756 0.00019 0.00931 0.00000 0.00931 -1.05824 D10 3.13796 0.00408 0.05687 0.00000 0.05687 -3.08836 D11 -1.02410 0.00321 0.03337 0.00000 0.03337 -0.99073 D12 1.05510 0.00381 0.04529 0.00000 0.04529 1.10039 D13 1.05245 -0.00290 -0.01314 0.00000 -0.01314 1.03931 D14 -3.10960 -0.00377 -0.03664 0.00000 -0.03664 3.13694 D15 -1.03040 -0.00317 -0.02472 0.00000 -0.02472 -1.05513 D16 -1.04896 -0.00025 0.02456 0.00000 0.02456 -1.02440 D17 1.07217 -0.00112 0.00106 0.00000 0.00106 1.07323 D18 -3.13182 -0.00052 0.01298 0.00000 0.01298 -3.11884 D19 2.24737 -0.00118 -0.02959 0.00000 -0.02959 2.21778 D20 -0.89026 -0.00194 -0.03763 0.00000 -0.03763 -0.92789 D21 -1.93412 0.00111 0.02440 0.00000 0.02440 -1.90972 D22 1.21143 0.00035 0.01636 0.00000 0.01636 1.22779 D23 0.16187 -0.00027 -0.00626 0.00000 -0.00626 0.15560 D24 -2.97577 -0.00103 -0.01429 0.00000 -0.01429 -2.99007 D25 -3.10870 -0.00080 -0.01916 0.00000 -0.01916 -3.12786 D26 0.05413 -0.00111 -0.06156 0.00000 -0.06156 -0.00743 D27 0.02824 0.00026 -0.01015 0.00000 -0.01015 0.01809 D28 -3.09212 -0.00005 -0.05254 0.00000 -0.05254 3.13853 D29 3.10363 0.00131 0.00118 0.00000 0.00118 3.10480 D30 -0.03399 0.00052 -0.00685 0.00000 -0.00685 -0.04083 D31 0.02595 -0.00077 0.01072 0.00000 0.01072 0.03667 D32 -3.11185 -0.00122 0.00116 0.00000 0.00116 -3.11069 D33 -3.13919 -0.00006 0.05627 0.00000 0.05627 -3.08292 D34 0.00619 -0.00051 0.04671 0.00000 0.04671 0.05290 D35 -2.23136 -0.00035 0.00702 0.00000 0.00702 -2.22433 D36 0.90590 -0.00035 -0.01081 0.00000 -0.01081 0.89509 D37 0.93444 -0.00106 -0.04016 0.00000 -0.04016 0.89428 D38 -2.21150 -0.00106 -0.05800 0.00000 -0.05800 -2.26949 D39 -0.07128 0.00039 0.00648 0.00000 0.00648 -0.06480 D40 3.06714 0.00071 0.01490 0.00000 0.01490 3.08203 D41 -2.38380 0.00107 0.03682 0.00000 0.03682 -2.34698 D42 0.87472 -0.00176 -0.02283 0.00000 -0.02283 0.85189 D43 0.76133 0.00063 0.02787 0.00000 0.02787 0.78920 D44 -2.26333 -0.00220 -0.03178 0.00000 -0.03178 -2.29511 D45 0.06891 0.00015 -0.02684 0.00000 -0.02684 0.04207 D46 -3.11523 0.00040 -0.01435 0.00000 -0.01435 -3.12958 D47 -0.01733 -0.00028 0.02817 0.00000 0.02817 0.01084 D48 -3.11693 -0.00069 0.01614 0.00000 0.01614 -3.10078 D49 -3.04198 -0.00349 0.00618 0.00000 0.00618 -3.03580 D50 0.58113 0.00413 0.03499 0.00000 0.03499 0.61612 D51 0.05989 -0.00278 0.01865 0.00000 0.01865 0.07854 D52 -2.60018 0.00484 0.04747 0.00000 0.04747 -2.55272 D53 0.94846 -0.00208 -0.02014 0.00000 -0.02014 0.92832 D54 3.01635 -0.00133 -0.00643 0.00000 -0.00643 3.00992 D55 -1.14007 -0.00321 -0.01933 0.00000 -0.01933 -1.15939 D56 -2.70126 0.00276 -0.00894 0.00000 -0.00894 -2.71020 D57 -0.63337 0.00351 0.00477 0.00000 0.00477 -0.62860 D58 1.49340 0.00163 -0.00813 0.00000 -0.00813 1.48527 D59 -1.35778 -0.00242 -0.00344 0.00000 -0.00343 -1.36121 D60 0.69527 0.00027 -0.02437 0.00000 -0.02437 0.67090 D61 2.97680 -0.00500 -0.02434 0.00000 -0.02434 2.95246 D62 2.27508 -0.00041 0.00596 0.00000 0.00596 2.28105 D63 -1.95506 0.00227 -0.01497 0.00000 -0.01497 -1.97002 D64 0.32648 -0.00299 -0.01494 0.00000 -0.01494 0.31153 D65 -3.10775 0.00354 0.00843 0.00000 0.00843 -3.09931 D66 -1.04110 0.00335 0.01378 0.00000 0.01378 -1.02732 D67 1.07330 0.00415 0.02061 0.00000 0.02061 1.09391 D68 1.12910 0.00233 0.01274 0.00000 0.01274 1.14184 D69 -3.08744 0.00214 0.01809 0.00000 0.01809 -3.06935 D70 -0.97304 0.00294 0.02492 0.00000 0.02492 -0.94812 D71 -1.14026 -0.00609 -0.02958 0.00000 -0.02958 -1.16984 D72 0.92639 -0.00627 -0.02424 0.00000 -0.02424 0.90215 D73 3.04079 -0.00547 -0.01741 0.00000 -0.01741 3.02338 D74 -3.08152 0.00028 -0.02202 0.00000 -0.02202 -3.10354 D75 0.05939 0.00041 -0.00976 0.00000 -0.00976 0.04963 D76 -0.04541 0.00106 0.02803 0.00000 0.02803 -0.01737 D77 3.09551 0.00118 0.04030 0.00000 0.04030 3.13580 D78 3.06459 0.00183 0.02304 0.00000 0.02304 3.08764 D79 -0.06858 0.00161 0.02644 0.00000 0.02644 -0.04214 D80 0.04156 -0.00147 -0.03859 0.00000 -0.03859 0.00297 D81 -3.09161 -0.00169 -0.03520 0.00000 -0.03520 -3.12681 D82 0.01703 -0.00001 0.00038 0.00000 0.00038 0.01741 D83 -3.12535 -0.00021 -0.00094 0.00000 -0.00094 -3.12629 D84 -3.12387 -0.00014 -0.01196 0.00000 -0.01196 -3.13583 D85 0.01694 -0.00034 -0.01328 0.00000 -0.01328 0.00366 D86 0.01699 -0.00088 -0.02007 0.00000 -0.02007 -0.00308 D87 3.13887 -0.00005 -0.00274 0.00000 -0.00274 3.13612 D88 -3.12381 -0.00069 -0.01879 0.00000 -0.01879 3.14058 D89 -0.00194 0.00014 -0.00147 0.00000 -0.00147 -0.00341 D90 -0.02052 0.00039 0.00964 0.00000 0.00964 -0.01088 D91 3.11922 0.00079 0.01374 0.00000 0.01374 3.13296 D92 3.14131 -0.00054 -0.00820 0.00000 -0.00820 3.13310 D93 -0.00214 -0.00014 -0.00410 0.00000 -0.00410 -0.00624 D94 -0.00973 0.00084 0.02056 0.00000 0.02056 0.01083 D95 3.12374 0.00103 0.01695 0.00000 0.01695 3.14069 D96 3.13369 0.00045 0.01644 0.00000 0.01644 -3.13305 D97 -0.01603 0.00064 0.01283 0.00000 0.01283 -0.00319 D98 -3.09471 -0.00175 -0.06610 0.00000 -0.06610 3.12238 D99 0.01324 -0.00111 -0.03844 0.00000 -0.03844 -0.02520 D100 0.05137 -0.00175 -0.04802 0.00000 -0.04802 0.00335 D101 -3.12388 -0.00111 -0.02035 0.00000 -0.02035 3.13895 D102 -2.03996 -0.00288 -0.01609 0.00000 -0.01610 -2.05605 D103 2.08323 0.00190 0.02238 0.00000 0.02238 2.10561 D104 0.00644 0.00205 0.03775 0.00000 0.03775 0.04419 D105 1.13254 -0.00341 -0.04131 0.00000 -0.04131 1.09122 D106 -1.02746 0.00137 -0.00283 0.00000 -0.00283 -1.03030 D107 -3.10425 0.00151 0.01253 0.00000 0.01253 -3.09172 D108 -3.12133 -0.00183 -0.07271 0.00000 -0.07271 3.08914 D109 -1.04390 -0.00015 -0.04429 0.00000 -0.04429 -1.08819 D110 0.99237 -0.00004 -0.04877 0.00000 -0.04877 0.94361 D111 -1.06254 -0.00115 -0.07050 0.00000 -0.07050 -1.13304 D112 1.01490 0.00053 -0.04208 0.00000 -0.04208 0.97282 D113 3.05117 0.00065 -0.04655 0.00000 -0.04655 3.00461 D114 1.06833 -0.00049 -0.06624 0.00000 -0.06624 1.00209 D115 -3.13742 0.00119 -0.03782 0.00000 -0.03782 3.10795 D116 -1.10115 0.00130 -0.04229 0.00000 -0.04229 -1.14344 D117 2.97382 0.00410 0.05306 0.00000 0.05306 3.02689 D118 0.90032 -0.00204 0.01950 0.00000 0.01950 0.91982 D119 -1.20979 -0.00222 -0.00286 0.00000 -0.00286 -1.21264 D120 -1.20880 -0.00105 0.00340 0.00000 0.00340 -1.20540 D121 2.91843 0.00328 0.03648 0.00000 0.03648 2.95491 D122 0.89319 -0.00261 -0.00358 0.00000 -0.00358 0.88961 D123 2.94246 -0.00042 0.01701 0.00000 0.01701 2.95947 D124 0.78650 0.00391 0.05009 0.00000 0.05009 0.83659 D125 -1.23874 -0.00198 0.01003 0.00000 0.01003 -1.22871 D126 0.94596 -0.00079 0.00198 0.00000 0.00198 0.94795 D127 -1.20999 0.00355 0.03506 0.00000 0.03506 -1.17493 D128 3.04795 -0.00235 -0.00499 0.00000 -0.00499 3.04296 D129 -3.11563 -0.00238 -0.02235 0.00000 -0.02235 -3.13798 D130 -1.05133 -0.00137 -0.01212 0.00000 -0.01212 -1.06345 D131 1.00695 -0.00117 -0.00642 0.00000 -0.00642 1.00053 D132 -1.04553 0.00151 -0.01145 0.00000 -0.01145 -1.05698 D133 1.01877 0.00251 -0.00122 0.00000 -0.00122 1.01755 D134 3.07704 0.00272 0.00448 0.00000 0.00448 3.08152 D135 1.06256 -0.00116 -0.02742 0.00000 -0.02742 1.03514 D136 3.12686 -0.00016 -0.01719 0.00000 -0.01719 3.10967 D137 -1.09805 0.00005 -0.01149 0.00000 -0.01149 -1.10954 D138 -3.09668 -0.00296 -0.02951 0.00000 -0.02951 -3.12620 D139 1.02869 -0.00195 -0.01606 0.00000 -0.01606 1.01263 D140 -1.07417 0.00194 0.01181 0.00000 0.01181 -1.06236 D141 -2.80594 -0.00150 -0.00763 0.00000 -0.00763 -2.81358 D142 0.37208 -0.00215 -0.03331 0.00000 -0.03331 0.33877 D143 1.35264 0.00250 0.02702 0.00000 0.02702 1.37966 D144 -1.75252 0.00184 0.00134 0.00000 0.00134 -1.75118 D145 -0.64252 -0.00040 0.01133 0.00000 0.01133 -0.63119 D146 2.53551 -0.00106 -0.01435 0.00000 -0.01435 2.52116 D147 -3.12363 0.00036 0.01586 0.00000 0.01586 -3.10777 D148 -0.01787 0.00116 0.04135 0.00000 0.04135 0.02348 Item Value Threshold Converged? Maximum Force 0.065745 0.000450 NO RMS Force 0.008935 0.000300 NO Maximum Displacement 0.823816 0.001800 NO RMS Displacement 0.216683 0.001200 NO Predicted change in Energy=-1.374691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166886 -3.210796 -0.394056 2 6 0 -0.338480 -4.183159 0.786468 3 1 0 -0.064392 -3.709666 1.736003 4 1 0 -1.376645 -4.519093 0.861356 5 1 0 0.303150 -5.060636 0.647450 6 6 0 -0.500844 -3.897959 -1.733011 7 1 0 -0.329844 -3.228972 -2.584439 8 1 0 0.122997 -4.788585 -1.869870 9 1 0 -1.551583 -4.204739 -1.751265 10 6 0 -1.032167 -1.971383 -0.213773 11 6 0 -0.516515 -0.658662 -0.287050 12 6 0 -1.455836 0.382983 -0.078553 13 7 0 -2.737750 0.120415 0.211938 14 6 0 -3.118746 -1.160279 0.223865 15 7 0 -2.329426 -2.215017 0.016478 16 7 0 -4.464757 -1.424636 0.514145 17 6 0 -4.881760 -2.827895 0.667736 18 1 0 -4.227671 -3.297162 1.404187 19 1 0 -5.911399 -2.841518 1.019358 20 1 0 -4.804868 -3.383336 -0.272541 21 16 0 -5.680963 -0.316364 -0.048023 22 6 0 -5.574342 1.046126 1.121365 23 1 0 -6.355926 1.753041 0.832127 24 1 0 -5.762133 0.654647 2.122288 25 1 0 -4.583169 1.487776 1.035716 26 8 0 -5.335202 0.168939 -1.382751 27 8 0 -6.951345 -1.008616 0.183531 28 6 0 -1.125223 1.835500 -0.151066 29 6 0 -1.599090 2.698955 0.848456 30 6 0 -1.350592 4.068576 0.793423 31 6 0 -0.637245 4.571195 -0.288446 32 6 0 -0.166677 3.748841 -1.305772 33 6 0 -0.408922 2.380159 -1.227195 34 1 0 -0.045607 1.732630 -2.017501 35 1 0 0.379171 4.181611 -2.137141 36 9 0 -0.396796 5.896328 -0.354600 37 1 0 -1.699964 4.743678 1.567622 38 1 0 -2.158986 2.286861 1.682009 39 6 0 0.926722 -0.433100 -0.539908 40 6 0 1.744671 0.325128 0.198405 41 6 0 3.210905 0.504985 -0.085185 42 6 0 4.059174 -0.030276 1.084723 43 6 0 5.578891 0.027008 0.893002 44 6 0 6.079897 -0.958517 -0.180104 45 6 0 7.580382 -0.898044 -0.358241 46 8 0 7.980797 -1.429135 -1.530940 47 1 0 8.956008 -1.374859 -1.543274 48 8 0 8.369618 -0.440215 0.448494 49 1 0 5.826252 -1.981843 0.129363 50 1 0 5.605383 -0.794699 -1.153733 51 8 0 6.155848 -0.267307 2.152420 52 1 0 7.120702 -0.213825 2.021158 53 1 0 5.871880 1.047175 0.581204 54 1 0 3.823521 0.554057 1.981653 55 1 0 3.774367 -1.069278 1.293792 56 8 0 3.407326 1.908608 -0.288585 57 1 0 4.359519 2.073761 -0.370729 58 1 0 3.458445 -0.047799 -1.007644 59 1 0 1.369612 0.868401 1.064284 60 1 0 1.349698 -0.955718 -1.399025 61 1 0 0.881350 -2.896884 -0.418416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687736 0.0544958 0.0438143 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4710217323 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.010334 -0.000471 0.009013 Ang= 1.57 deg. 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(RB3LYP) = -1968.75634620 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008826 -0.000004778 -0.000008891 2 6 -0.000001838 -0.000001295 0.000003501 3 1 -0.000002329 -0.000002087 0.000001414 4 1 -0.000000033 0.000003820 -0.000005416 5 1 0.000000065 0.000002539 0.000000694 6 6 0.000000325 0.000011149 0.000006105 7 1 0.000003100 -0.000002958 0.000001703 8 1 0.000000708 0.000003758 -0.000000135 9 1 0.000001048 0.000003165 0.000000536 10 6 -0.000011448 0.000003403 -0.000007785 11 6 -0.000000200 0.000005983 0.000002030 12 6 0.000006442 0.000002773 0.000006531 13 7 -0.000007956 -0.000001889 -0.000000744 14 6 -0.000002900 -0.000008793 -0.000009726 15 7 0.000000602 0.000006368 0.000006969 16 7 0.000007927 0.000005793 -0.000000565 17 6 -0.000003315 0.000006342 -0.000000910 18 1 0.000000779 -0.000000088 0.000000004 19 1 0.000002210 0.000000668 -0.000002244 20 1 -0.000000125 -0.000001051 -0.000000911 21 16 0.000013690 -0.000010000 0.000018497 22 6 0.000000663 0.000004066 -0.000002692 23 1 0.000000559 -0.000001756 -0.000001857 24 1 0.000000712 -0.000002277 -0.000002025 25 1 0.000001158 -0.000002439 -0.000001015 26 8 -0.000004601 0.000007510 -0.000008010 27 8 -0.000003828 -0.000000983 -0.000012844 28 6 0.000001628 -0.000006082 -0.000001436 29 6 0.000000613 -0.000001598 -0.000000516 30 6 -0.000000041 -0.000001532 -0.000000217 31 6 0.000001896 -0.000003106 -0.000000707 32 6 -0.000001250 -0.000001297 0.000000440 33 6 0.000000055 0.000000626 -0.000001587 34 1 0.000000338 -0.000000705 0.000000870 35 1 0.000001129 -0.000001462 -0.000002251 36 9 -0.000000020 -0.000003192 -0.000000608 37 1 0.000000114 -0.000002483 -0.000001271 38 1 0.000000519 -0.000000780 -0.000001179 39 6 0.000002203 0.000005431 0.000001093 40 6 0.000001725 -0.000005102 0.000000371 41 6 0.000000255 0.000005053 -0.000003835 42 6 -0.000001776 -0.000002253 0.000005311 43 6 -0.000004447 0.000000381 0.000002544 44 6 -0.000002824 0.000001785 0.000002228 45 6 -0.000001175 -0.000006644 -0.000000747 46 8 -0.000000596 0.000002065 0.000004748 47 1 -0.000000889 0.000000714 -0.000000031 48 8 -0.000001794 0.000003999 0.000006111 49 1 0.000000001 -0.000000860 0.000000747 50 1 0.000000064 0.000001753 0.000000284 51 8 -0.000000619 0.000000006 0.000001143 52 1 -0.000002490 0.000000427 0.000002897 53 1 0.000000002 -0.000002239 0.000000103 54 1 -0.000001291 -0.000001083 0.000000495 55 1 -0.000000216 0.000001076 0.000001174 56 8 -0.000002834 -0.000002295 0.000000801 57 1 0.000000616 -0.000000010 0.000001514 58 1 -0.000001323 -0.000000885 0.000000994 59 1 -0.000000824 -0.000001481 -0.000001607 60 1 0.000000206 -0.000000404 -0.000007768 61 1 0.000002805 -0.000004765 0.000007678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018497 RMS 0.000003997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027310 RMS 0.000003385 Search for a local minimum. Step number 60 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 60 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 ITU= 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.26390 -0.13033 0.00000 0.00042 0.00065 Eigenvalues --- 0.00167 0.00246 0.00252 0.00267 0.00283 Eigenvalues --- 0.00419 0.00454 0.00497 0.00504 0.00725 Eigenvalues --- 0.00849 0.00882 0.01056 0.01338 0.01496 Eigenvalues --- 0.01538 0.01569 0.01661 0.01692 0.01755 Eigenvalues --- 0.01764 0.01766 0.01768 0.01775 0.01779 Eigenvalues --- 0.01871 0.01942 0.02209 0.02420 0.03037 Eigenvalues --- 0.03102 0.03283 0.03506 0.03647 0.03961 Eigenvalues --- 0.04271 0.04469 0.04639 0.04647 0.04903 Eigenvalues --- 0.04992 0.05058 0.05203 0.05277 0.05362 Eigenvalues --- 0.05446 0.05470 0.05597 0.06022 0.06217 Eigenvalues --- 0.06463 0.07056 0.07291 0.07508 0.08066 Eigenvalues --- 0.08707 0.09010 0.09610 0.09880 0.12268 Eigenvalues --- 0.12527 0.13002 0.13412 0.14891 0.15194 Eigenvalues --- 0.15382 0.15744 0.15767 0.15873 0.15924 Eigenvalues --- 0.15966 0.15995 0.15998 0.16002 0.16008 Eigenvalues --- 0.16024 0.16028 0.16077 0.16135 0.16263 Eigenvalues --- 0.16380 0.16537 0.16962 0.17121 0.17437 Eigenvalues --- 0.17840 0.18222 0.18618 0.19523 0.20317 Eigenvalues --- 0.20638 0.21284 0.22066 0.22376 0.22966 Eigenvalues --- 0.23074 0.23727 0.23896 0.24318 0.24393 Eigenvalues --- 0.24837 0.25024 0.25150 0.25490 0.25698 Eigenvalues --- 0.25849 0.26151 0.26584 0.27043 0.27534 Eigenvalues --- 0.28092 0.28381 0.28414 0.28586 0.28734 Eigenvalues --- 0.28897 0.29293 0.29498 0.30204 0.30523 Eigenvalues --- 0.31057 0.32430 0.32784 0.33259 0.33793 Eigenvalues --- 0.34175 0.34392 0.34530 0.34662 0.34724 Eigenvalues --- 0.34744 0.34766 0.34783 0.34799 0.34806 Eigenvalues --- 0.34809 0.34811 0.34812 0.34815 0.34816 Eigenvalues --- 0.34817 0.34825 0.34840 0.34861 0.34889 Eigenvalues --- 0.34926 0.34945 0.35397 0.35560 0.35711 Eigenvalues --- 0.36887 0.38314 0.38416 0.39043 0.39413 Eigenvalues --- 0.39746 0.40314 0.41024 0.41294 0.41499 Eigenvalues --- 0.41828 0.42108 0.42142 0.43686 0.44831 Eigenvalues --- 0.46695 0.48544 0.55735 0.60951 0.65754 Eigenvalues --- 0.76550 1.34458 RFO step: Lambda=-2.63897101D-01 EMin=-2.63897097D-01 I= 1 Eig= -2.64D-01 Dot1= -1.04D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.30D-01 Dot1= -2.20D-07 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.06D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.83D-06. Quartic linear search produced a step of -0.63936. Maximum step size ( 0.335) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.32673394 RMS(Int)= 0.00844415 Iteration 2 RMS(Cart)= 0.02649394 RMS(Int)= 0.00038145 Iteration 3 RMS(Cart)= 0.00017289 RMS(Int)= 0.00037616 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00037616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00000 0.00000 0.02465 0.02464 2.93296 R2 2.91319 0.00001 0.00000 -0.01772 -0.01772 2.89548 R3 2.87671 0.00000 0.00000 -0.03857 -0.03857 2.83814 R4 2.06831 0.00000 0.00000 0.01073 0.01073 2.07904 R5 2.07090 0.00000 0.00000 0.00332 0.00332 2.07422 R6 2.06685 0.00000 0.00000 0.01282 0.01282 2.07967 R7 2.07094 0.00000 0.00000 -0.00808 -0.00808 2.06285 R8 2.07157 -0.00001 0.00000 -0.01033 -0.01033 2.06124 R9 2.07106 0.00000 0.00000 0.00157 0.00157 2.07263 R10 2.06880 0.00000 0.00000 -0.00720 -0.00721 2.06159 R11 2.66880 0.00001 0.00000 -0.05885 -0.05880 2.61000 R12 2.53199 0.00000 0.00000 0.01113 0.01109 2.54308 R13 2.67970 0.00000 0.00000 0.00136 0.00144 2.68113 R14 2.80148 0.00000 0.00000 -0.02936 -0.02936 2.77212 R15 2.53296 -0.00001 -0.00001 -0.10724 -0.10723 2.42573 R16 2.81840 0.00000 0.00000 -0.01449 -0.01449 2.80390 R17 2.52508 -0.00001 0.00000 -0.06343 -0.06347 2.46162 R18 2.52015 0.00000 0.00000 -0.02536 -0.02544 2.49471 R19 2.64959 0.00001 0.00000 -0.05814 -0.05814 2.59145 R20 2.78157 0.00000 0.00000 -0.04570 -0.04570 2.73587 R21 3.28587 0.00000 -0.00001 -0.08476 -0.08477 3.20111 R22 2.06180 0.00000 0.00000 0.00628 0.00628 2.06808 R23 2.05623 0.00000 0.00000 0.01130 0.01130 2.06753 R24 2.06884 0.00000 0.00000 -0.00422 -0.00422 2.06462 R25 3.39899 0.00000 0.00000 0.00746 0.00746 3.40645 R26 2.76221 0.00001 0.00001 0.06485 0.06486 2.82707 R27 2.76876 -0.00001 0.00000 -0.01708 -0.01708 2.75168 R28 2.06514 0.00000 0.00000 -0.00542 -0.00542 2.05971 R29 2.06177 0.00000 0.00000 0.00709 0.00709 2.06886 R30 2.05695 0.00000 0.00000 0.00429 0.00429 2.06124 R31 2.65178 0.00000 0.00000 -0.00290 -0.00291 2.64887 R32 2.65087 0.00000 0.00000 -0.03063 -0.03065 2.62022 R33 2.63252 0.00000 0.00000 -0.01127 -0.01125 2.62127 R34 2.05113 0.00000 0.00000 0.00091 0.00091 2.05204 R35 2.62660 0.00000 0.00000 -0.01373 -0.01371 2.61290 R36 2.05034 0.00000 0.00000 0.00102 0.00102 2.05136 R37 2.62710 0.00000 0.00000 -0.00186 -0.00185 2.62524 R38 2.54810 0.00000 0.00000 -0.02008 -0.02008 2.52802 R39 2.63083 0.00000 0.00000 -0.01605 -0.01606 2.61476 R40 2.04965 0.00000 0.00000 0.00041 0.00041 2.05006 R41 2.04918 0.00000 0.00000 0.01066 0.01066 2.05984 R42 2.52761 0.00000 0.00001 0.13132 0.13132 2.65894 R43 2.06155 0.00000 0.00000 -0.02298 -0.02298 2.03857 R44 2.84252 0.00000 0.00000 -0.01286 -0.01286 2.82967 R45 2.05760 0.00000 0.00000 -0.01410 -0.01410 2.04349 R46 2.91211 0.00000 0.00000 0.03073 0.03074 2.94285 R47 2.70575 0.00000 0.00000 0.00868 0.00868 2.71443 R48 2.08537 0.00000 0.00000 0.00520 0.00520 2.09057 R49 2.89663 0.00000 0.00000 0.01857 0.01857 2.91521 R50 2.07135 0.00000 0.00000 -0.00205 -0.00205 2.06930 R51 2.07384 0.00000 0.00000 -0.01049 -0.01049 2.06335 R52 2.91154 0.00000 -0.00001 -0.04000 -0.04000 2.87154 R53 2.67624 0.00000 0.00000 0.10025 0.10025 2.77649 R54 2.09052 0.00000 0.00000 0.02064 0.02064 2.11117 R55 2.85770 0.00000 0.00000 -0.01931 -0.01931 2.83840 R56 2.07638 0.00000 0.00000 -0.00190 -0.00190 2.07448 R57 2.07005 0.00000 0.00000 0.00467 0.00467 2.07472 R58 2.54771 0.00000 0.00000 -0.00395 -0.00395 2.54376 R59 2.30153 -0.00001 0.00000 -0.04801 -0.04802 2.25351 R60 1.84588 0.00000 0.00000 0.02081 0.02081 1.86669 R61 1.84288 0.00000 0.00000 0.02000 0.02000 1.86288 R62 1.83283 0.00000 0.00000 -0.01467 -0.01467 1.81816 A1 1.93955 0.00000 0.00000 0.00198 0.00085 1.94040 A2 1.93926 0.00000 0.00000 0.01770 0.01609 1.95535 A3 1.88080 -0.00001 0.00000 -0.01413 -0.01492 1.86588 A4 1.92053 -0.00001 0.00000 -0.09221 -0.09168 1.82885 A5 1.89229 0.00001 0.00000 0.06885 0.06941 1.96171 A6 1.88968 0.00001 0.00000 0.02208 0.02362 1.91330 A7 1.94310 0.00000 0.00000 0.01251 0.01239 1.95549 A8 1.93094 -0.00001 0.00000 -0.01221 -0.01221 1.91874 A9 1.92123 0.00000 0.00000 -0.02500 -0.02511 1.89612 A10 1.88681 0.00000 0.00000 0.02114 0.02114 1.90795 A11 1.88540 0.00000 0.00000 -0.03586 -0.03609 1.84931 A12 1.89494 0.00000 0.00000 0.04053 0.04053 1.93547 A13 1.94849 0.00000 0.00000 -0.00546 -0.00553 1.94296 A14 1.92558 0.00000 0.00000 0.02434 0.02426 1.94984 A15 1.92550 0.00000 0.00000 0.00453 0.00451 1.93001 A16 1.88614 0.00000 0.00000 0.00906 0.00893 1.89508 A17 1.88365 0.00000 0.00000 -0.01167 -0.01167 1.87198 A18 1.89286 0.00000 0.00000 -0.02208 -0.02210 1.87076 A19 2.14493 0.00003 0.00000 0.05637 0.05629 2.20122 A20 2.00715 -0.00002 0.00001 -0.06038 -0.06037 1.94678 A21 2.13110 0.00000 -0.00001 0.00388 0.00344 2.13454 A22 2.01895 0.00000 0.00000 -0.02369 -0.02404 1.99491 A23 2.10103 0.00002 0.00000 0.05249 0.05223 2.15326 A24 2.16300 -0.00001 0.00000 -0.02795 -0.02820 2.13480 A25 2.11939 0.00001 0.00000 0.02956 0.02919 2.14857 A26 2.16689 -0.00001 -0.00001 -0.01726 -0.01741 2.14948 A27 1.99689 0.00000 0.00000 -0.01249 -0.01265 1.98425 A28 2.05147 0.00000 0.00000 -0.00530 -0.00569 2.04578 A29 2.19923 0.00000 0.00000 0.01973 0.01926 2.21849 A30 2.04461 0.00000 0.00000 -0.01857 -0.01835 2.02625 A31 2.03898 0.00000 0.00000 -0.00136 -0.00115 2.03783 A32 2.04424 0.00000 0.00000 -0.02529 -0.02592 2.01832 A33 2.06385 0.00000 0.00000 0.01962 0.01966 2.08351 A34 2.07643 0.00000 0.00001 -0.02148 -0.02159 2.05483 A35 2.02998 0.00000 -0.00001 0.00853 0.00853 2.03851 A36 1.88665 0.00000 0.00000 0.01516 0.01505 1.90170 A37 1.88992 0.00000 0.00000 -0.02415 -0.02406 1.86586 A38 1.95429 0.00000 0.00000 0.02131 0.02124 1.97553 A39 1.92174 0.00000 0.00000 -0.00536 -0.00530 1.91643 A40 1.89590 0.00000 0.00000 -0.00863 -0.00887 1.88703 A41 1.91522 0.00000 0.00000 0.00168 0.00180 1.91702 A42 1.80406 0.00000 0.00000 -0.00578 -0.00537 1.79869 A43 1.91919 0.00000 0.00000 -0.02867 -0.02875 1.89043 A44 1.82784 0.00000 0.00000 -0.03241 -0.03248 1.79536 A45 1.90513 0.00000 0.00000 0.03307 0.03250 1.93764 A46 1.88236 0.00000 0.00000 0.03944 0.03888 1.92124 A47 2.10166 0.00000 0.00000 -0.00773 -0.00997 2.09169 A48 1.84994 0.00000 0.00000 0.00957 0.00955 1.85950 A49 1.89066 0.00000 0.00000 -0.00472 -0.00471 1.88595 A50 1.88617 0.00000 0.00000 0.00441 0.00439 1.89056 A51 1.93031 0.00000 0.00000 -0.00615 -0.00614 1.92417 A52 1.94761 0.00000 0.00000 -0.00170 -0.00175 1.94586 A53 1.95466 0.00000 0.00000 -0.00066 -0.00065 1.95401 A54 2.08263 0.00000 0.00001 -0.00773 -0.00776 2.07486 A55 2.12778 0.00000 -0.00001 -0.00838 -0.00842 2.11936 A56 2.07139 0.00000 0.00000 0.01524 0.01517 2.08656 A57 2.11366 0.00000 0.00000 -0.01019 -0.01017 2.10349 A58 2.08012 0.00000 0.00000 0.00398 0.00397 2.08408 A59 2.08936 0.00000 0.00000 0.00624 0.00623 2.09558 A60 2.06897 0.00000 0.00000 -0.00423 -0.00418 2.06479 A61 2.12482 0.00000 0.00000 -0.00232 -0.00235 2.12247 A62 2.08939 0.00000 0.00000 0.00656 0.00653 2.09591 A63 2.12869 0.00000 0.00000 0.00774 0.00759 2.13628 A64 2.07725 0.00000 0.00000 -0.01424 -0.01446 2.06279 A65 2.07724 0.00000 0.00000 0.00658 0.00635 2.08358 A66 2.07299 0.00000 0.00000 -0.00518 -0.00517 2.06782 A67 2.08890 0.00000 0.00000 0.01674 0.01673 2.10564 A68 2.12128 0.00000 0.00000 -0.01157 -0.01158 2.10971 A69 2.11049 0.00000 0.00000 -0.00336 -0.00339 2.10710 A70 2.09247 0.00000 0.00000 0.00827 0.00827 2.10074 A71 2.08017 0.00000 0.00000 -0.00483 -0.00483 2.07534 A72 2.19869 0.00000 0.00001 0.00044 -0.00016 2.19852 A73 2.02516 0.00000 0.00000 0.02179 0.02117 2.04633 A74 2.05914 -0.00001 0.00000 -0.02102 -0.02161 2.03753 A75 2.16495 -0.00001 -0.00001 0.00022 -0.00009 2.16486 A76 2.10732 0.00001 0.00000 0.03523 0.03489 2.14222 A77 2.01090 0.00000 0.00001 -0.03568 -0.03595 1.97495 A78 1.93040 0.00000 0.00000 0.00567 0.00583 1.93623 A79 1.85221 0.00000 0.00000 -0.03333 -0.03338 1.81883 A80 1.89268 0.00000 0.00000 0.00584 0.00582 1.89850 A81 1.95286 0.00000 0.00000 0.03649 0.03657 1.98943 A82 1.91467 0.00000 0.00000 -0.02302 -0.02308 1.89159 A83 1.91935 0.00000 0.00000 0.00782 0.00788 1.92723 A84 2.02396 0.00000 0.00000 0.03372 0.03382 2.05778 A85 1.89411 0.00000 0.00000 0.02674 0.02724 1.92135 A86 1.90776 0.00000 0.00000 -0.01925 -0.01915 1.88861 A87 1.87085 0.00000 0.00000 -0.04997 -0.05031 1.82055 A88 1.89285 0.00000 0.00000 -0.00458 -0.00461 1.88824 A89 1.86819 0.00000 0.00000 0.01203 0.01176 1.87996 A90 1.96666 0.00000 0.00000 -0.00173 -0.00202 1.96463 A91 1.85971 0.00000 0.00000 0.03709 0.03712 1.89683 A92 1.90953 0.00000 0.00000 -0.02366 -0.02387 1.88566 A93 1.93262 0.00000 0.00000 -0.00318 -0.00340 1.92922 A94 1.88330 0.00000 0.00000 -0.01455 -0.01480 1.86850 A95 1.91176 0.00000 0.00000 0.00628 0.00647 1.91823 A96 1.95964 0.00000 0.00000 -0.07954 -0.07929 1.88035 A97 1.90128 0.00000 0.00000 0.02554 0.02531 1.92659 A98 1.96334 0.00000 0.00000 0.00214 0.00296 1.96630 A99 1.87494 0.00000 0.00000 0.00891 0.00879 1.88373 A100 1.89561 0.00000 0.00000 0.05599 0.05564 1.95125 A101 1.86462 0.00000 0.00000 -0.00967 -0.01023 1.85439 A102 1.96211 0.00000 0.00000 0.01013 0.01013 1.97225 A103 2.18951 0.00000 0.00000 -0.02305 -0.02305 2.16646 A104 2.13151 0.00000 0.00000 0.01290 0.01290 2.14440 A105 1.86044 0.00000 0.00000 -0.00503 -0.00503 1.85542 A106 1.84624 0.00000 0.00000 0.08717 0.08717 1.93341 A107 1.88982 0.00000 0.00000 -0.00482 -0.00482 1.88499 D1 3.10292 0.00000 0.00000 -0.00559 -0.00545 3.09747 D2 -1.08175 0.00000 0.00000 0.02120 0.02128 -1.06047 D3 1.01264 0.00000 0.00000 0.04772 0.04773 1.06037 D4 -1.03550 -0.00001 0.00001 -0.11017 -0.11038 -1.14588 D5 1.06302 -0.00001 0.00001 -0.08338 -0.08365 0.97937 D6 -3.12578 -0.00001 0.00000 -0.05686 -0.05720 3.10020 D7 1.03203 0.00000 0.00000 -0.08183 -0.08157 0.95047 D8 3.13055 0.00000 0.00000 -0.05504 -0.05484 3.07572 D9 -1.05824 0.00000 0.00000 -0.02852 -0.02839 -1.08663 D10 -3.08836 0.00000 0.00000 -0.03391 -0.03371 -3.12207 D11 -0.99073 0.00000 0.00000 -0.00966 -0.00941 -1.00014 D12 1.10039 0.00000 0.00000 -0.01866 -0.01843 1.08196 D13 1.03931 0.00000 0.00000 0.00711 0.00609 1.04540 D14 3.13694 0.00000 0.00000 0.03136 0.03039 -3.11585 D15 -1.05513 0.00000 0.00000 0.02236 0.02137 -1.03375 D16 -1.02440 0.00000 0.00000 -0.00748 -0.00674 -1.03115 D17 1.07323 0.00000 0.00000 0.01676 0.01756 1.09079 D18 -3.11884 0.00000 0.00000 0.00776 0.00854 -3.11030 D19 2.21778 0.00000 0.00000 0.04028 0.03998 2.25776 D20 -0.92789 0.00000 0.00000 0.00607 0.00593 -0.92196 D21 -1.90972 -0.00001 0.00000 -0.00989 -0.00987 -1.91959 D22 1.22779 0.00000 0.00000 -0.04411 -0.04392 1.18387 D23 0.15560 0.00000 0.00000 0.03365 0.03368 0.18929 D24 -2.99007 0.00000 0.00000 -0.00057 -0.00037 -2.99044 D25 -3.12786 0.00000 0.00000 0.02169 0.02017 -3.10769 D26 -0.00743 0.00000 -0.00001 0.06416 0.06379 0.05636 D27 0.01809 0.00000 0.00000 0.05843 0.05777 0.07586 D28 3.13853 0.00000 0.00000 0.10090 0.10138 -3.04328 D29 3.10480 0.00000 0.00000 0.02127 0.01936 3.12416 D30 -0.04083 0.00000 0.00000 -0.01251 -0.01304 -0.05387 D31 0.03667 0.00000 0.00000 -0.04525 -0.04573 -0.00906 D32 -3.11069 0.00000 0.00000 -0.08756 -0.08809 3.08440 D33 -3.08292 0.00000 0.00000 -0.09051 -0.08993 3.11034 D34 0.05290 0.00000 0.00000 -0.13281 -0.13229 -0.07939 D35 -2.22433 0.00000 0.00000 -0.06869 -0.06950 -2.29383 D36 0.89509 0.00000 0.00000 -0.00249 -0.00258 0.89251 D37 0.89428 0.00000 0.00000 -0.02238 -0.02230 0.87198 D38 -2.26949 0.00000 0.00000 0.04382 0.04462 -2.22487 D39 -0.06480 0.00000 0.00000 -0.01100 -0.01041 -0.07521 D40 3.08203 0.00000 0.00000 0.02747 0.02835 3.11038 D41 -2.34698 0.00000 0.00000 0.02267 0.02229 -2.32469 D42 0.85189 0.00000 0.00000 0.04024 0.03973 0.89162 D43 0.78920 0.00000 0.00000 -0.01684 -0.01633 0.77287 D44 -2.29511 0.00000 0.00000 0.00073 0.00111 -2.29400 D45 0.04207 0.00000 0.00000 0.06375 0.06446 0.10653 D46 -3.12958 0.00000 0.00000 0.05559 0.05579 -3.07379 D47 0.01084 0.00000 0.00000 -0.05242 -0.05309 -0.04226 D48 -3.10078 0.00000 0.00000 -0.04402 -0.04412 3.13829 D49 -3.03580 0.00000 0.00000 -0.01822 -0.01810 -3.05391 D50 0.61612 0.00000 0.00000 -0.03474 -0.03450 0.58163 D51 0.07854 0.00000 0.00000 -0.02521 -0.02544 0.05310 D52 -2.55272 0.00000 0.00000 -0.04172 -0.04183 -2.59455 D53 0.92832 0.00000 0.00000 0.02097 0.02098 0.94930 D54 3.00992 0.00000 0.00000 0.00957 0.00948 3.01940 D55 -1.15939 0.00000 0.00000 0.00889 0.00864 -1.15076 D56 -2.71020 0.00000 0.00000 0.02824 0.02847 -2.68173 D57 -0.62860 0.00000 0.00000 0.01684 0.01698 -0.61163 D58 1.48527 0.00000 0.00000 0.01616 0.01613 1.50140 D59 -1.36121 0.00000 0.00000 0.01904 0.01896 -1.34225 D60 0.67090 0.00000 0.00000 0.04137 0.04082 0.71173 D61 2.95246 0.00000 0.00000 -0.01009 -0.00969 2.94277 D62 2.28105 0.00000 0.00000 -0.00057 -0.00050 2.28055 D63 -1.97002 0.00000 0.00000 0.02176 0.02136 -1.94866 D64 0.31153 0.00000 0.00000 -0.02969 -0.02915 0.28238 D65 -3.09931 0.00000 0.00000 0.00141 0.00145 -3.09787 D66 -1.02732 0.00000 0.00000 -0.00307 -0.00305 -1.03037 D67 1.09391 0.00000 0.00000 -0.00403 -0.00403 1.08988 D68 1.14184 0.00000 0.00000 0.02261 0.02302 1.16485 D69 -3.06935 0.00000 0.00000 0.01813 0.01852 -3.05083 D70 -0.94812 0.00000 0.00000 0.01716 0.01754 -0.93058 D71 -1.16984 0.00000 0.00000 -0.02247 -0.02287 -1.19272 D72 0.90215 0.00000 0.00000 -0.02695 -0.02737 0.87479 D73 3.02338 0.00000 0.00000 -0.02792 -0.02835 2.99503 D74 -3.10354 0.00000 0.00000 0.00539 0.00547 -3.09808 D75 0.04963 0.00000 0.00000 0.00204 0.00205 0.05168 D76 -0.01737 0.00000 0.00000 -0.01236 -0.01240 -0.02977 D77 3.13580 0.00000 0.00000 -0.01571 -0.01581 3.11999 D78 3.08764 0.00000 0.00000 0.00148 0.00149 3.08913 D79 -0.04214 0.00000 0.00000 -0.00720 -0.00724 -0.04938 D80 0.00297 0.00000 0.00000 0.01967 0.01978 0.02275 D81 -3.12681 0.00000 0.00000 0.01099 0.01105 -3.11576 D82 0.01741 0.00000 0.00000 0.00352 0.00343 0.02083 D83 -3.12629 0.00000 0.00000 0.00920 0.00907 -3.11722 D84 -3.13583 0.00000 0.00000 0.00687 0.00684 -3.12898 D85 0.00366 0.00000 0.00000 0.01255 0.01249 0.01615 D86 -0.00308 0.00000 0.00000 -0.00200 -0.00202 -0.00509 D87 3.13612 0.00000 0.00000 0.03581 0.03563 -3.11143 D88 3.14058 0.00000 0.00000 -0.00755 -0.00756 3.13302 D89 -0.00341 0.00000 0.00000 0.03027 0.03008 0.02668 D90 -0.01088 0.00000 0.00000 0.00908 0.00911 -0.00178 D91 3.13296 0.00000 0.00000 0.01398 0.01411 -3.13612 D92 3.13310 0.00000 0.00000 -0.02871 -0.02894 3.10416 D93 -0.00624 0.00000 0.00000 -0.02381 -0.02393 -0.03018 D94 0.01083 0.00000 0.00000 -0.01805 -0.01801 -0.00718 D95 3.14069 0.00000 0.00000 -0.00934 -0.00932 3.13137 D96 -3.13305 0.00000 0.00000 -0.02300 -0.02299 3.12714 D97 -0.00319 0.00000 0.00000 -0.01430 -0.01430 -0.01749 D98 3.12238 0.00000 -0.00001 0.12041 0.12054 -3.04027 D99 -0.02520 0.00000 0.00000 0.07224 0.07135 0.04615 D100 0.00335 0.00000 0.00000 0.05255 0.05343 0.05678 D101 3.13895 0.00000 0.00000 0.00438 0.00424 -3.13999 D102 -2.05605 0.00000 0.00000 -0.00888 -0.00852 -2.06457 D103 2.10561 0.00000 0.00000 -0.03568 -0.03525 2.07036 D104 0.04419 0.00000 0.00000 -0.03004 -0.02970 0.01449 D105 1.09122 0.00000 0.00000 0.03666 0.03626 1.12749 D106 -1.03030 0.00000 0.00000 0.00986 0.00954 -1.02076 D107 -3.09172 0.00000 0.00000 0.01550 0.01509 -3.07663 D108 3.08914 0.00000 -0.00001 0.06268 0.06242 -3.13163 D109 -1.08819 0.00000 0.00000 0.04090 0.04106 -1.04712 D110 0.94361 0.00000 0.00000 0.05961 0.05956 1.00317 D111 -1.13304 0.00000 -0.00001 0.04799 0.04789 -1.08515 D112 0.97282 0.00000 0.00000 0.02621 0.02653 0.99935 D113 3.00461 0.00000 0.00000 0.04492 0.04503 3.04964 D114 1.00209 0.00000 -0.00001 0.06654 0.06625 1.06834 D115 3.10795 0.00000 0.00000 0.04476 0.04490 -3.13034 D116 -1.14344 0.00000 0.00000 0.06347 0.06339 -1.08005 D117 3.02689 0.00000 0.00000 -0.01337 -0.01354 3.01335 D118 0.91982 0.00000 0.00000 -0.01998 -0.01962 0.90020 D119 -1.21264 0.00000 0.00000 -0.02101 -0.02120 -1.23384 D120 -1.20540 0.00000 0.00000 0.01343 0.01319 -1.19221 D121 2.95491 0.00000 0.00000 -0.00657 -0.00696 2.94795 D122 0.88961 0.00000 0.00000 -0.02231 -0.02240 0.86722 D123 2.95947 0.00000 0.00000 -0.00545 -0.00511 2.95436 D124 0.83659 0.00000 0.00000 -0.02545 -0.02526 0.81133 D125 -1.22871 0.00000 0.00000 -0.04119 -0.04069 -1.26940 D126 0.94795 0.00000 0.00000 0.00853 0.00842 0.95637 D127 -1.17493 0.00000 0.00000 -0.01147 -0.01173 -1.18666 D128 3.04296 0.00000 0.00000 -0.02721 -0.02716 3.01580 D129 -3.13798 0.00000 0.00000 0.00230 0.00263 -3.13535 D130 -1.06345 0.00000 0.00000 -0.01894 -0.01898 -1.08243 D131 1.00053 0.00000 0.00000 -0.01294 -0.01307 0.98746 D132 -1.05698 0.00000 0.00000 0.04616 0.04638 -1.01060 D133 1.01755 0.00000 0.00000 0.02492 0.02477 1.04232 D134 3.08152 0.00000 0.00000 0.03092 0.03068 3.11220 D135 1.03514 0.00000 0.00000 0.04291 0.04319 1.07833 D136 3.10967 0.00000 0.00000 0.02166 0.02157 3.13125 D137 -1.10954 0.00000 0.00000 0.02767 0.02749 -1.08205 D138 -3.12620 0.00000 0.00000 0.03374 0.03368 -3.09252 D139 1.01263 0.00000 0.00000 0.01393 0.01379 1.02642 D140 -1.06236 0.00000 0.00000 0.02987 0.03006 -1.03230 D141 -2.81358 0.00000 0.00000 0.01192 0.01256 -2.80102 D142 0.33877 0.00000 0.00000 0.01408 0.01470 0.35347 D143 1.37966 0.00000 0.00000 0.02197 0.02205 1.40172 D144 -1.75118 0.00000 0.00000 0.02414 0.02420 -1.72698 D145 -0.63119 0.00000 0.00000 0.00035 -0.00034 -0.63153 D146 2.52116 0.00000 0.00000 0.00251 0.00180 2.52296 D147 -3.10777 0.00000 0.00000 -0.00847 -0.00845 -3.11622 D148 0.02348 0.00000 0.00000 -0.01080 -0.01082 0.01266 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 1.605191 0.001800 NO RMS Displacement 0.335331 0.001200 NO Predicted change in Energy=-4.217251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.637746 -3.438021 -0.050457 2 6 0 -1.038898 -4.321605 1.160839 3 1 0 -0.656724 -3.919983 2.108169 4 1 0 -2.134715 -4.406238 1.216987 5 1 0 -0.578017 -5.304206 1.043756 6 6 0 -1.127391 -4.049000 -1.367520 7 1 0 -0.829755 -3.440023 -2.222108 8 1 0 -0.741609 -5.065556 -1.511510 9 1 0 -2.216407 -4.112819 -1.379212 10 6 0 -1.279599 -2.081326 0.004691 11 6 0 -0.632380 -0.868441 -0.127961 12 6 0 -1.478013 0.262587 0.008620 13 7 0 -2.739794 0.172327 0.226563 14 6 0 -3.258554 -1.022506 0.237049 15 7 0 -2.613536 -2.171620 0.157901 16 7 0 -4.619833 -1.087781 0.389437 17 6 0 -5.258569 -2.380353 0.520900 18 1 0 -4.786986 -2.928058 1.342666 19 1 0 -6.310568 -2.192958 0.755867 20 1 0 -5.183418 -2.991175 -0.381824 21 16 0 -5.549062 0.158335 -0.283771 22 6 0 -5.319621 1.513290 0.882796 23 1 0 -5.935069 2.338559 0.524813 24 1 0 -5.668928 1.178398 1.864836 25 1 0 -4.261960 1.779679 0.895184 26 8 0 -4.976814 0.500585 -1.622977 27 8 0 -6.906169 -0.360466 -0.186753 28 6 0 -0.977764 1.658997 -0.027968 29 6 0 -1.414821 2.560623 0.952274 30 6 0 -1.009508 3.886821 0.920502 31 6 0 -0.187860 4.296652 -0.113303 32 6 0 0.245371 3.429418 -1.108363 33 6 0 -0.162444 2.108263 -1.055567 34 1 0 0.165458 1.423913 -1.838057 35 1 0 0.894087 3.780470 -1.903860 36 9 0 0.230234 5.567378 -0.122460 37 1 0 -1.319121 4.594791 1.682933 38 1 0 -2.069684 2.210691 1.744654 39 6 0 0.800967 -0.745814 -0.415011 40 6 0 1.713761 0.076336 0.271041 41 6 0 3.142634 0.263719 -0.135655 42 6 0 4.108580 -0.230231 0.981531 43 6 0 5.625612 -0.098699 0.734318 44 6 0 6.120335 -1.026907 -0.362368 45 6 0 7.600762 -0.817545 -0.505728 46 8 0 8.081192 -1.249704 -1.686581 47 1 0 9.055415 -1.087774 -1.665664 48 8 0 8.292603 -0.333115 0.336149 49 1 0 5.952890 -2.074688 -0.080923 50 1 0 5.593287 -0.876347 -1.313643 51 8 0 6.332663 -0.366519 1.994106 52 1 0 7.304691 -0.246745 1.881842 53 1 0 5.831881 0.946193 0.397057 54 1 0 3.934993 0.332595 1.904665 55 1 0 3.886223 -1.279599 1.185437 56 8 0 3.247319 1.667965 -0.419241 57 1 0 4.174636 1.871473 -0.575321 58 1 0 3.333552 -0.329913 -1.049445 59 1 0 1.432013 0.678181 1.124131 60 1 0 1.186673 -1.306126 -1.252278 61 1 0 0.456733 -3.330512 -0.019539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1815237 0.0545955 0.0445121 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3655.7790209413 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.20D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 0.003146 0.000566 0.025737 Ang= 2.97 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.72330944 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0077 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403665 -0.008846488 0.000697797 2 6 -0.000891963 0.003855091 -0.004621152 3 1 0.001684362 0.003348187 -0.001283596 4 1 -0.003933435 -0.004966285 -0.001403858 5 1 -0.000855890 0.000908494 0.005082773 6 6 -0.011258158 -0.004292906 0.007643393 7 1 -0.003300690 0.001620621 -0.001912728 8 1 -0.001515534 -0.000856102 -0.001628510 9 1 0.002786614 -0.000201179 -0.000042248 10 6 0.005057857 -0.004667149 0.020175615 11 6 0.000224354 0.002618706 -0.013450279 12 6 -0.028137816 -0.021011741 -0.042194251 13 7 0.030269484 0.019482729 -0.003052001 14 6 -0.002320035 -0.007103503 0.031237588 15 7 -0.001274139 -0.002212035 -0.004648473 16 7 0.007721716 -0.002308920 0.006695521 17 6 0.008792048 -0.003840764 0.014903488 18 1 -0.000156020 0.001391240 -0.001230505 19 1 -0.004752699 -0.003154860 0.002215480 20 1 -0.001690955 0.001738371 -0.000628965 21 16 -0.032631465 0.023209109 -0.016453819 22 6 0.003035592 0.001875130 -0.000187766 23 1 0.000973773 0.001969997 -0.000677780 24 1 -0.001928577 0.001309263 -0.000134390 25 1 0.000823226 0.002123758 0.002695866 26 8 0.030878512 -0.014468296 0.009185072 27 8 0.012758785 0.010709086 0.002017790 28 6 0.005263935 -0.000865257 0.004376460 29 6 -0.000792131 -0.000542485 0.002787945 30 6 0.005997144 -0.001382969 0.001734570 31 6 -0.004564691 -0.002730099 -0.000130915 32 6 -0.000385522 0.003064692 -0.005825387 33 6 -0.011717612 0.004926558 -0.001998503 34 1 0.004526460 -0.000575668 -0.001562648 35 1 0.001550364 0.000106416 -0.001261811 36 9 0.000385546 0.003730079 -0.010188343 37 1 -0.000607647 0.000353049 -0.000647993 38 1 -0.000534650 -0.000752448 -0.000405758 39 6 0.012622945 -0.041386195 -0.057110778 40 6 -0.013842311 0.029031378 0.055061767 41 6 -0.006116677 -0.003866204 0.000855732 42 6 0.002359804 -0.007020815 -0.009126299 43 6 0.008157094 -0.012406034 -0.010746941 44 6 -0.001361802 -0.001278685 0.002541236 45 6 -0.015428498 0.028151449 0.026685770 46 8 -0.009444029 -0.004260458 -0.007220857 47 1 0.004357082 0.005283525 0.006581770 48 8 -0.002617326 -0.030572229 -0.033601372 49 1 0.000858545 -0.001322249 0.000356262 50 1 -0.001706377 -0.001912108 -0.002891786 51 8 0.008948454 0.022257339 0.009881101 52 1 0.004066491 0.018112528 0.007184456 53 1 0.001146982 -0.006554798 0.004588764 54 1 0.003771813 0.002708728 0.003045115 55 1 0.001093687 -0.000982458 0.003281925 56 8 0.001130365 -0.002928895 0.005873788 57 1 -0.005032884 -0.002806520 -0.006444895 58 1 0.001161509 0.000411317 -0.002004879 59 1 0.005922572 0.001951241 0.002785778 60 1 -0.007370918 0.000535868 0.002780530 61 1 -0.002560336 0.005292857 0.001766133 ------------------------------------------------------------------- Cartesian Forces: Max 0.057110778 RMS 0.011945945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066138493 RMS 0.009897741 Search for a local minimum. Step number 61 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 61 60 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 ITU= 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99980. Iteration 1 RMS(Cart)= 0.30658082 RMS(Int)= 0.00779932 Iteration 2 RMS(Cart)= 0.03790332 RMS(Int)= 0.00009648 Iteration 3 RMS(Cart)= 0.00030985 RMS(Int)= 0.00000008 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93296 -0.00523 -0.02464 0.00000 -0.02464 2.90832 R2 2.89548 0.00669 0.01771 0.00000 0.01771 2.91319 R3 2.83814 0.01703 0.03856 0.00000 0.03856 2.87670 R4 2.07904 -0.00261 -0.01073 0.00000 -0.01073 2.06831 R5 2.07422 -0.00087 -0.00332 0.00000 -0.00332 2.07090 R6 2.07967 -0.00584 -0.01282 0.00000 -0.01282 2.06685 R7 2.06285 0.00292 0.00808 0.00000 0.00808 2.07094 R8 2.06124 0.00379 0.01033 0.00000 0.01033 2.07157 R9 2.07263 0.00040 -0.00157 0.00000 -0.00157 2.07106 R10 2.06159 0.00151 0.00720 0.00000 0.00720 2.06880 R11 2.61000 0.02274 0.05879 0.00000 0.05879 2.66879 R12 2.54308 0.01071 -0.01109 0.00000 -0.01109 2.53199 R13 2.68113 0.01530 -0.00144 0.00000 -0.00144 2.67970 R14 2.77212 0.00731 0.02936 0.00000 0.02936 2.80148 R15 2.42573 0.06166 0.10720 0.00000 0.10720 2.53294 R16 2.80390 0.01354 0.01449 0.00000 0.01449 2.81839 R17 2.46162 0.04515 0.06346 0.00000 0.06346 2.52507 R18 2.49471 0.01313 0.02544 0.00000 0.02544 2.52015 R19 2.59145 0.03625 0.05813 0.00000 0.05813 2.64958 R20 2.73587 0.01561 0.04569 0.00000 0.04569 2.78156 R21 3.20111 0.02942 0.08475 0.00000 0.08475 3.28586 R22 2.06808 -0.00162 -0.00628 0.00000 -0.00628 2.06180 R23 2.06753 -0.00452 -0.01130 0.00000 -0.01130 2.05623 R24 2.06462 0.00175 0.00422 0.00000 0.00422 2.06884 R25 3.40645 -0.00137 -0.00746 0.00000 -0.00746 3.39900 R26 2.82707 -0.03454 -0.06484 0.00000 -0.06484 2.76223 R27 2.75168 0.01176 0.01707 0.00000 0.01707 2.76875 R28 2.05971 0.00230 0.00542 0.00000 0.00542 2.06514 R29 2.06886 -0.00215 -0.00709 0.00000 -0.00709 2.06177 R30 2.06124 -0.00337 -0.00429 0.00000 -0.00429 2.05695 R31 2.64887 0.00216 0.00291 0.00000 0.00291 2.65178 R32 2.62022 0.01471 0.03065 0.00000 0.03065 2.65087 R33 2.62127 0.00707 0.01125 0.00000 0.01125 2.63252 R34 2.05204 -0.00042 -0.00091 0.00000 -0.00091 2.05113 R35 2.61290 0.00780 0.01370 0.00000 0.01370 2.62660 R36 2.05136 -0.00033 -0.00102 0.00000 -0.00102 2.05034 R37 2.62524 0.00044 0.00185 0.00000 0.00185 2.62709 R38 2.52802 0.01057 0.02007 0.00000 0.02007 2.54809 R39 2.61476 0.00973 0.01606 0.00000 0.01606 2.63082 R40 2.05006 -0.00038 -0.00041 0.00000 -0.00041 2.04965 R41 2.05984 -0.00481 -0.01066 0.00000 -0.01066 2.04918 R42 2.65894 -0.06614 -0.13130 0.00000 -0.13130 2.52764 R43 2.03857 0.00781 0.02298 0.00000 0.02298 2.06155 R44 2.82967 0.00378 0.01285 0.00000 0.01285 2.84252 R45 2.04349 0.00403 0.01410 0.00000 0.01410 2.05760 R46 2.94285 -0.01028 -0.03073 0.00000 -0.03073 2.91212 R47 2.71443 -0.00284 -0.00868 0.00000 -0.00868 2.70575 R48 2.09057 -0.00162 -0.00520 0.00000 -0.00520 2.08537 R49 2.91521 -0.00647 -0.01857 0.00000 -0.01857 2.89664 R50 2.06930 0.00128 0.00205 0.00000 0.00205 2.07135 R51 2.06335 0.00326 0.01049 0.00000 0.01049 2.07384 R52 2.87154 0.02019 0.03999 0.00000 0.03999 2.91153 R53 2.77649 -0.03807 -0.10023 0.00000 -0.10023 2.67626 R54 2.11117 -0.00697 -0.02064 0.00000 -0.02064 2.09052 R55 2.83840 0.01990 0.01930 0.00000 0.01930 2.85770 R56 2.07448 0.00081 0.00190 0.00000 0.00190 2.07638 R57 2.07472 -0.00182 -0.00466 0.00000 -0.00466 2.07005 R58 2.54376 0.00507 0.00394 0.00000 0.00394 2.54771 R59 2.25351 0.04276 0.04801 0.00000 0.04801 2.30152 R60 1.86669 -0.00946 -0.02081 0.00000 -0.02081 1.84589 R61 1.86288 -0.01517 -0.01999 0.00000 -0.01999 1.84288 R62 1.81816 0.00861 0.01467 0.00000 0.01467 1.83283 A1 1.94040 -0.00353 -0.00085 0.00000 -0.00085 1.93955 A2 1.95535 -0.00473 -0.01609 0.00000 -0.01609 1.93927 A3 1.86588 0.00454 0.01491 0.00000 0.01491 1.88080 A4 1.82885 0.01267 0.09166 0.00000 0.09166 1.92051 A5 1.96171 -0.00606 -0.06940 0.00000 -0.06940 1.89231 A6 1.91330 -0.00331 -0.02362 0.00000 -0.02362 1.88968 A7 1.95549 -0.00325 -0.01239 0.00000 -0.01239 1.94310 A8 1.91874 0.00296 0.01220 0.00000 0.01220 1.93094 A9 1.89612 0.00215 0.02510 0.00000 0.02510 1.92122 A10 1.90795 -0.00082 -0.02113 0.00000 -0.02113 1.88682 A11 1.84931 0.00239 0.03608 0.00000 0.03608 1.88539 A12 1.93547 -0.00356 -0.04053 0.00000 -0.04053 1.89495 A13 1.94296 0.00132 0.00553 0.00000 0.00553 1.94849 A14 1.94984 -0.00094 -0.02425 0.00000 -0.02425 1.92558 A15 1.93001 -0.00291 -0.00451 0.00000 -0.00451 1.92550 A16 1.89508 -0.00096 -0.00893 0.00000 -0.00893 1.88614 A17 1.87198 0.00129 0.01167 0.00000 0.01167 1.88365 A18 1.87076 0.00235 0.02209 0.00000 0.02209 1.89285 A19 2.20122 -0.02113 -0.05628 0.00000 -0.05628 2.14494 A20 1.94678 0.01619 0.06036 0.00000 0.06036 2.00714 A21 2.13454 0.00497 -0.00344 0.00000 -0.00344 2.13110 A22 1.99491 0.00709 0.02404 0.00000 0.02404 2.01894 A23 2.15326 -0.02221 -0.05222 0.00000 -0.05222 2.10104 A24 2.13480 0.01514 0.02819 0.00000 0.02819 2.16299 A25 2.14857 -0.01491 -0.02918 0.00000 -0.02918 2.11939 A26 2.14948 0.01047 0.01741 0.00000 0.01741 2.16689 A27 1.98425 0.00449 0.01265 0.00000 0.01265 1.99689 A28 2.04578 0.00513 0.00569 0.00000 0.00569 2.05147 A29 2.21849 -0.01511 -0.01926 0.00000 -0.01926 2.19924 A30 2.02625 0.01670 0.01835 0.00000 0.01835 2.04460 A31 2.03783 -0.00157 0.00115 0.00000 0.00115 2.03898 A32 2.01832 0.01294 0.02592 0.00000 0.02592 2.04424 A33 2.08351 -0.01042 -0.01965 0.00000 -0.01965 2.06385 A34 2.05483 0.01192 0.02159 0.00000 0.02159 2.07642 A35 2.03851 -0.00142 -0.00853 0.00000 -0.00853 2.02998 A36 1.90170 -0.00178 -0.01504 0.00000 -0.01504 1.88665 A37 1.86586 0.00696 0.02406 0.00000 0.02406 1.88991 A38 1.97553 -0.00352 -0.02124 0.00000 -0.02124 1.95429 A39 1.91643 -0.00142 0.00530 0.00000 0.00530 1.92173 A40 1.88703 0.00137 0.00887 0.00000 0.00887 1.89590 A41 1.91702 -0.00165 -0.00180 0.00000 -0.00180 1.91522 A42 1.79869 0.00581 0.00537 0.00000 0.00537 1.80406 A43 1.89043 0.00255 0.02875 0.00000 0.02875 1.91918 A44 1.79536 0.00788 0.03248 0.00000 0.03248 1.82783 A45 1.93764 -0.00514 -0.03250 0.00000 -0.03250 1.90514 A46 1.92124 -0.01081 -0.03887 0.00000 -0.03887 1.88237 A47 2.09169 0.00220 0.00997 0.00000 0.00997 2.10166 A48 1.85950 0.00021 -0.00955 0.00000 -0.00955 1.84994 A49 1.88595 -0.00114 0.00471 0.00000 0.00471 1.89066 A50 1.89056 -0.00124 -0.00439 0.00000 -0.00439 1.88617 A51 1.92417 0.00050 0.00614 0.00000 0.00614 1.93030 A52 1.94586 0.00044 0.00175 0.00000 0.00175 1.94761 A53 1.95401 0.00108 0.00065 0.00000 0.00065 1.95466 A54 2.07486 -0.00066 0.00776 0.00000 0.00776 2.08263 A55 2.11936 0.00670 0.00842 0.00000 0.00842 2.12778 A56 2.08656 -0.00607 -0.01517 0.00000 -0.01517 2.07139 A57 2.10349 0.00307 0.01017 0.00000 0.01017 2.11365 A58 2.08408 -0.00160 -0.00397 0.00000 -0.00397 2.08012 A59 2.09558 -0.00148 -0.00623 0.00000 -0.00623 2.08936 A60 2.06479 0.00247 0.00418 0.00000 0.00418 2.06897 A61 2.12247 -0.00031 0.00235 0.00000 0.00235 2.12482 A62 2.09591 -0.00216 -0.00653 0.00000 -0.00653 2.08939 A63 2.13628 -0.00267 -0.00759 0.00000 -0.00759 2.12869 A64 2.06279 0.00367 0.01446 0.00000 0.01446 2.07725 A65 2.08358 -0.00096 -0.00634 0.00000 -0.00634 2.07724 A66 2.06782 0.00125 0.00517 0.00000 0.00517 2.07299 A67 2.10564 -0.00264 -0.01673 0.00000 -0.01673 2.08891 A68 2.10971 0.00138 0.01158 0.00000 0.01158 2.12128 A69 2.10710 0.00193 0.00339 0.00000 0.00339 2.11049 A70 2.10074 -0.00121 -0.00827 0.00000 -0.00827 2.09247 A71 2.07534 -0.00072 0.00483 0.00000 0.00483 2.08017 A72 2.19852 0.00369 0.00016 0.00000 0.00016 2.19869 A73 2.04633 -0.00199 -0.02116 0.00000 -0.02116 2.02516 A74 2.03753 -0.00157 0.02160 0.00000 0.02160 2.05913 A75 2.16486 -0.00255 0.00009 0.00000 0.00009 2.16495 A76 2.14222 -0.00437 -0.03489 0.00000 -0.03489 2.10733 A77 1.97495 0.00696 0.03594 0.00000 0.03594 2.01089 A78 1.93623 -0.00238 -0.00583 0.00000 -0.00583 1.93040 A79 1.81883 0.00632 0.03337 0.00000 0.03337 1.85221 A80 1.89850 -0.00041 -0.00582 0.00000 -0.00582 1.89268 A81 1.98943 -0.00562 -0.03656 0.00000 -0.03656 1.95286 A82 1.89159 0.00277 0.02308 0.00000 0.02308 1.91467 A83 1.92723 -0.00056 -0.00788 0.00000 -0.00788 1.91935 A84 2.05778 -0.01034 -0.03381 0.00000 -0.03381 2.02397 A85 1.92135 -0.00066 -0.02724 0.00000 -0.02724 1.89412 A86 1.88861 0.00306 0.01914 0.00000 0.01914 1.90776 A87 1.82055 0.00732 0.05030 0.00000 0.05030 1.87084 A88 1.88824 0.00326 0.00461 0.00000 0.00461 1.89284 A89 1.87996 -0.00218 -0.01176 0.00000 -0.01176 1.86819 A90 1.96463 0.00110 0.00202 0.00000 0.00202 1.96666 A91 1.89683 -0.01545 -0.03711 0.00000 -0.03711 1.85972 A92 1.88566 0.00307 0.02387 0.00000 0.02387 1.90953 A93 1.92922 0.01199 0.00339 0.00000 0.00339 1.93262 A94 1.86850 -0.00154 0.01479 0.00000 0.01479 1.88330 A95 1.91823 0.00101 -0.00647 0.00000 -0.00647 1.91176 A96 1.88035 0.04637 0.07927 0.00000 0.07927 1.95962 A97 1.92659 -0.01243 -0.02531 0.00000 -0.02531 1.90128 A98 1.96630 -0.01194 -0.00296 0.00000 -0.00296 1.96334 A99 1.88373 -0.00999 -0.00879 0.00000 -0.00879 1.87494 A100 1.95125 -0.02104 -0.05563 0.00000 -0.05563 1.89562 A101 1.85439 0.00742 0.01023 0.00000 0.01023 1.86462 A102 1.97225 -0.01058 -0.01013 0.00000 -0.01013 1.96212 A103 2.16646 0.02279 0.02305 0.00000 0.02305 2.18951 A104 2.14440 -0.01220 -0.01289 0.00000 -0.01289 2.13151 A105 1.85542 0.00154 0.00503 0.00000 0.00503 1.86044 A106 1.93341 -0.02398 -0.08715 0.00000 -0.08715 1.84626 A107 1.88499 0.00135 0.00482 0.00000 0.00482 1.88982 D1 3.09747 -0.00445 0.00545 0.00000 0.00545 3.10291 D2 -1.06047 -0.00562 -0.02127 0.00000 -0.02127 -1.08175 D3 1.06037 -0.00682 -0.04772 0.00000 -0.04772 1.01265 D4 -1.14588 0.00611 0.11036 0.00000 0.11036 -1.03553 D5 0.97937 0.00494 0.08363 0.00000 0.08363 1.06300 D6 3.10020 0.00374 0.05719 0.00000 0.05719 -3.12579 D7 0.95047 0.00221 0.08155 0.00000 0.08155 1.03202 D8 3.07572 0.00103 0.05483 0.00000 0.05483 3.13054 D9 -1.08663 -0.00016 0.02838 0.00000 0.02838 -1.05825 D10 -3.12207 0.00073 0.03371 0.00000 0.03371 -3.08836 D11 -1.00014 -0.00024 0.00941 0.00000 0.00941 -0.99073 D12 1.08196 0.00016 0.01843 0.00000 0.01843 1.10039 D13 1.04540 0.00057 -0.00609 0.00000 -0.00609 1.03931 D14 -3.11585 -0.00039 -0.03038 0.00000 -0.03038 3.13695 D15 -1.03375 0.00001 -0.02137 0.00000 -0.02137 -1.05512 D16 -1.03115 -0.00006 0.00674 0.00000 0.00674 -1.02440 D17 1.09079 -0.00102 -0.01755 0.00000 -0.01755 1.07323 D18 -3.11030 -0.00062 -0.00854 0.00000 -0.00854 -3.11884 D19 2.25776 -0.00066 -0.03997 0.00000 -0.03997 2.21779 D20 -0.92196 0.00054 -0.00593 0.00000 -0.00593 -0.92789 D21 -1.91959 0.00042 0.00987 0.00000 0.00987 -1.90972 D22 1.18387 0.00162 0.04391 0.00000 0.04391 1.22779 D23 0.18929 -0.00120 -0.03367 0.00000 -0.03367 0.15561 D24 -2.99044 0.00000 0.00037 0.00000 0.00037 -2.99007 D25 -3.10769 0.00036 -0.02016 0.00000 -0.02016 -3.12786 D26 0.05636 -0.00116 -0.06377 0.00000 -0.06377 -0.00742 D27 0.07586 -0.00110 -0.05775 0.00000 -0.05775 0.01811 D28 -3.04328 -0.00261 -0.10136 0.00000 -0.10136 3.13855 D29 3.12416 0.00012 -0.01935 0.00000 -0.01935 3.10481 D30 -0.05387 0.00059 0.01304 0.00000 0.01304 -0.04083 D31 -0.00906 0.00098 0.04572 0.00000 0.04572 0.03666 D32 3.08440 0.00230 0.08808 0.00000 0.08808 -3.11071 D33 3.11034 0.00194 0.08991 0.00000 0.08991 -3.08294 D34 -0.07939 0.00326 0.13226 0.00000 0.13226 0.05287 D35 -2.29383 0.00338 0.06949 0.00000 0.06949 -2.22434 D36 0.89251 -0.00014 0.00258 0.00000 0.00258 0.89509 D37 0.87198 0.00190 0.02229 0.00000 0.02229 0.89427 D38 -2.22487 -0.00162 -0.04462 0.00000 -0.04462 -2.26948 D39 -0.07521 -0.00008 0.01041 0.00000 0.01041 -0.06481 D40 3.11038 -0.00150 -0.02834 0.00000 -0.02834 3.08204 D41 -2.32469 0.00211 -0.02229 0.00000 -0.02229 -2.34698 D42 0.89162 0.00286 -0.03972 0.00000 -0.03972 0.85190 D43 0.77287 0.00280 0.01633 0.00000 0.01632 0.78920 D44 -2.29400 0.00355 -0.00111 0.00000 -0.00111 -2.29511 D45 0.10653 -0.00121 -0.06444 0.00000 -0.06444 0.04209 D46 -3.07379 -0.00053 -0.05578 0.00000 -0.05578 -3.12957 D47 -0.04226 0.00089 0.05308 0.00000 0.05308 0.01083 D48 3.13829 -0.00015 0.04411 0.00000 0.04411 -3.10079 D49 -3.05391 0.00065 0.01810 0.00000 0.01810 -3.03581 D50 0.58163 0.00078 0.03449 0.00000 0.03449 0.61612 D51 0.05310 0.00089 0.02544 0.00000 0.02544 0.07854 D52 -2.59455 0.00103 0.04182 0.00000 0.04182 -2.55272 D53 0.94930 -0.00303 -0.02097 0.00000 -0.02097 0.92832 D54 3.01940 -0.00179 -0.00948 0.00000 -0.00948 3.00992 D55 -1.15076 -0.00125 -0.00863 0.00000 -0.00863 -1.15939 D56 -2.68173 0.00056 -0.02847 0.00000 -0.02847 -2.71020 D57 -0.61163 0.00180 -0.01697 0.00000 -0.01697 -0.62860 D58 1.50140 0.00234 -0.01613 0.00000 -0.01613 1.48527 D59 -1.34225 -0.00397 -0.01896 0.00000 -0.01896 -1.36121 D60 0.71173 -0.00584 -0.04082 0.00000 -0.04082 0.67091 D61 2.94277 0.00287 0.00969 0.00000 0.00969 2.95246 D62 2.28055 -0.00116 0.00050 0.00000 0.00050 2.28105 D63 -1.94866 -0.00303 -0.02136 0.00000 -0.02136 -1.97002 D64 0.28238 0.00568 0.02915 0.00000 0.02915 0.31153 D65 -3.09787 -0.00118 -0.00145 0.00000 -0.00145 -3.09931 D66 -1.03037 -0.00107 0.00305 0.00000 0.00305 -1.02732 D67 1.08988 -0.00116 0.00403 0.00000 0.00403 1.09391 D68 1.16485 -0.00499 -0.02301 0.00000 -0.02301 1.14184 D69 -3.05083 -0.00488 -0.01852 0.00000 -0.01852 -3.06935 D70 -0.93058 -0.00497 -0.01754 0.00000 -0.01754 -0.94812 D71 -1.19272 0.00640 0.02287 0.00000 0.02287 -1.16985 D72 0.87479 0.00651 0.02736 0.00000 0.02736 0.90215 D73 2.99503 0.00642 0.02834 0.00000 0.02834 3.02338 D74 -3.09808 0.00008 -0.00546 0.00000 -0.00546 -3.10354 D75 0.05168 0.00053 -0.00205 0.00000 -0.00205 0.04963 D76 -0.02977 -0.00010 0.01240 0.00000 0.01240 -0.01737 D77 3.11999 0.00035 0.01581 0.00000 0.01581 3.13580 D78 3.08913 -0.00074 -0.00149 0.00000 -0.00149 3.08764 D79 -0.04938 -0.00019 0.00723 0.00000 0.00723 -0.04214 D80 0.02275 -0.00022 -0.01978 0.00000 -0.01978 0.00297 D81 -3.11576 0.00034 -0.01105 0.00000 -0.01105 -3.12681 D82 0.02083 0.00020 -0.00342 0.00000 -0.00342 0.01741 D83 -3.11722 -0.00002 -0.00907 0.00000 -0.00907 -3.12629 D84 -3.12898 -0.00026 -0.00684 0.00000 -0.00684 -3.13583 D85 0.01615 -0.00048 -0.01249 0.00000 -0.01249 0.00366 D86 -0.00509 0.00026 0.00201 0.00000 0.00201 -0.00308 D87 -3.11143 -0.00108 -0.03562 0.00000 -0.03562 3.13613 D88 3.13302 0.00048 0.00756 0.00000 0.00756 3.14058 D89 0.02668 -0.00086 -0.03008 0.00000 -0.03008 -0.00340 D90 -0.00178 -0.00056 -0.00910 0.00000 -0.00910 -0.01088 D91 -3.13612 -0.00060 -0.01411 0.00000 -0.01411 3.13296 D92 3.10416 0.00089 0.02894 0.00000 0.02894 3.13310 D93 -0.03018 0.00084 0.02393 0.00000 0.02393 -0.00625 D94 -0.00718 0.00050 0.01800 0.00000 0.01800 0.01083 D95 3.13137 -0.00005 0.00931 0.00000 0.00931 3.14069 D96 3.12714 0.00053 0.02298 0.00000 0.02298 -3.13306 D97 -0.01749 -0.00002 0.01429 0.00000 0.01429 -0.00319 D98 -3.04027 -0.00388 -0.12052 0.00000 -0.12052 3.12240 D99 0.04615 -0.00270 -0.07134 0.00000 -0.07134 -0.02519 D100 0.05678 -0.00039 -0.05342 0.00000 -0.05342 0.00336 D101 -3.13999 0.00079 -0.00424 0.00000 -0.00424 3.13896 D102 -2.06457 -0.00157 0.00852 0.00000 0.00852 -2.05605 D103 2.07036 0.00257 0.03524 0.00000 0.03524 2.10560 D104 0.01449 0.00013 0.02969 0.00000 0.02969 0.04418 D105 1.12749 -0.00236 -0.03626 0.00000 -0.03626 1.09123 D106 -1.02076 0.00178 -0.00954 0.00000 -0.00954 -1.03029 D107 -3.07663 -0.00066 -0.01508 0.00000 -0.01508 -3.09172 D108 -3.13163 -0.00183 -0.06240 0.00000 -0.06240 3.08916 D109 -1.04712 0.00002 -0.04106 0.00000 -0.04106 -1.08818 D110 1.00317 -0.00119 -0.05955 0.00000 -0.05955 0.94362 D111 -1.08515 0.00089 -0.04788 0.00000 -0.04788 -1.13303 D112 0.99935 0.00274 -0.02653 0.00000 -0.02653 0.97282 D113 3.04964 0.00152 -0.04502 0.00000 -0.04502 3.00462 D114 1.06834 -0.00163 -0.06623 0.00000 -0.06623 1.00211 D115 -3.13034 0.00021 -0.04489 0.00000 -0.04489 3.10796 D116 -1.08005 -0.00100 -0.06338 0.00000 -0.06338 -1.14343 D117 3.01335 -0.00159 0.01353 0.00000 0.01353 3.02688 D118 0.90020 0.00026 0.01962 0.00000 0.01962 0.91981 D119 -1.23384 0.00111 0.02120 0.00000 0.02120 -1.21265 D120 -1.19221 0.00112 -0.01318 0.00000 -0.01318 -1.20539 D121 2.94795 -0.00389 0.00696 0.00000 0.00696 2.95491 D122 0.86722 0.00184 0.02239 0.00000 0.02239 0.88961 D123 2.95436 0.00279 0.00511 0.00000 0.00511 2.95947 D124 0.81133 -0.00221 0.02525 0.00000 0.02525 0.83659 D125 -1.26940 0.00352 0.04068 0.00000 0.04068 -1.22871 D126 0.95637 0.00038 -0.00842 0.00000 -0.00842 0.94795 D127 -1.18666 -0.00462 0.01172 0.00000 0.01172 -1.17493 D128 3.01580 0.00111 0.02715 0.00000 0.02715 3.04295 D129 -3.13535 -0.00091 -0.00263 0.00000 -0.00263 -3.13798 D130 -1.08243 0.00737 0.01898 0.00000 0.01898 -1.06345 D131 0.98746 0.00055 0.01307 0.00000 0.01307 1.00052 D132 -1.01060 -0.01141 -0.04637 0.00000 -0.04637 -1.05697 D133 1.04232 -0.00312 -0.02476 0.00000 -0.02476 1.01756 D134 3.11220 -0.00994 -0.03067 0.00000 -0.03067 3.08153 D135 1.07833 -0.00433 -0.04318 0.00000 -0.04318 1.03515 D136 3.13125 0.00396 -0.02157 0.00000 -0.02157 3.10968 D137 -1.08205 -0.00286 -0.02748 0.00000 -0.02748 -1.10953 D138 -3.09252 0.00156 -0.03367 0.00000 -0.03367 -3.12619 D139 1.02642 0.00277 -0.01379 0.00000 -0.01379 1.01263 D140 -1.03230 -0.00326 -0.03006 0.00000 -0.03006 -1.06235 D141 -2.80102 0.00061 -0.01255 0.00000 -0.01255 -2.81358 D142 0.35347 -0.00003 -0.01470 0.00000 -0.01470 0.33877 D143 1.40172 -0.00467 -0.02205 0.00000 -0.02205 1.37967 D144 -1.72698 -0.00531 -0.02420 0.00000 -0.02420 -1.75117 D145 -0.63153 0.00419 0.00034 0.00000 0.00034 -0.63119 D146 2.52296 0.00356 -0.00180 0.00000 -0.00180 2.52116 D147 -3.11622 -0.00027 0.00844 0.00000 0.00844 -3.10777 D148 0.01266 0.00065 0.01081 0.00000 0.01081 0.02348 Item Value Threshold Converged? Maximum Force 0.066138 0.000450 NO RMS Force 0.009898 0.000300 NO Maximum Displacement 1.605018 0.001800 NO RMS Displacement 0.335263 0.001200 NO Predicted change in Energy=-6.567105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166980 -3.210852 -0.393985 2 6 0 -0.338620 -4.183201 0.786548 3 1 0 -0.064506 -3.709718 1.736082 4 1 0 -1.376802 -4.519085 0.861436 5 1 0 0.302975 -5.060703 0.647535 6 6 0 -0.500973 -3.898005 -1.732933 7 1 0 -0.329947 -3.229030 -2.584363 8 1 0 0.122822 -4.788664 -1.869793 9 1 0 -1.551725 -4.204737 -1.751183 10 6 0 -1.032217 -1.971410 -0.213727 11 6 0 -0.516538 -0.658708 -0.287019 12 6 0 -1.455840 0.382957 -0.078537 13 7 0 -2.737752 0.120426 0.211942 14 6 0 -3.118778 -1.160252 0.223871 15 7 0 -2.329486 -2.215012 0.016511 16 7 0 -4.464796 -1.424567 0.514125 17 6 0 -4.881848 -2.827807 0.667716 18 1 0 -4.227793 -3.297093 1.404185 19 1 0 -5.911496 -2.841388 1.019316 20 1 0 -4.804956 -3.383260 -0.272554 21 16 0 -5.680948 -0.316261 -0.048068 22 6 0 -5.574298 1.046230 1.121318 23 1 0 -6.355851 1.753173 0.832065 24 1 0 -5.762122 0.654761 2.122239 25 1 0 -4.583108 1.487845 1.035685 26 8 0 -5.335139 0.169016 -1.382800 27 8 0 -6.951351 -1.008477 0.183462 28 6 0 -1.125190 1.835464 -0.151045 29 6 0 -1.599049 2.698929 0.848473 30 6 0 -1.350517 4.068543 0.793442 31 6 0 -0.637148 4.571143 -0.288419 32 6 0 -0.166588 3.748778 -1.305740 33 6 0 -0.408869 2.380104 -1.227166 34 1 0 -0.045562 1.732566 -2.017470 35 1 0 0.379280 4.181532 -2.137104 36 9 0 -0.396661 5.896266 -0.354564 37 1 0 -1.699880 4.743652 1.567638 38 1 0 -2.158964 2.286847 1.682020 39 6 0 0.926699 -0.433167 -0.539885 40 6 0 1.744667 0.325076 0.198417 41 6 0 3.210894 0.504934 -0.085198 42 6 0 4.059187 -0.030315 1.084702 43 6 0 5.578904 0.026984 0.892970 44 6 0 6.079911 -0.958532 -0.180138 45 6 0 7.580393 -0.898027 -0.358269 46 8 0 7.980826 -1.429102 -1.530968 47 1 0 8.956039 -1.374803 -1.543296 48 8 0 8.369608 -0.440188 0.448473 49 1 0 5.826283 -1.981862 0.129326 50 1 0 5.605386 -0.794718 -1.153764 51 8 0 6.155887 -0.267323 2.152390 52 1 0 7.120743 -0.213828 2.021131 53 1 0 5.871876 1.047156 0.581164 54 1 0 3.823545 0.554015 1.981636 55 1 0 3.774394 -1.069319 1.293773 56 8 0 3.407297 1.908558 -0.288618 57 1 0 4.359486 2.073719 -0.370777 58 1 0 3.458423 -0.047859 -1.007655 59 1 0 1.369626 0.868362 1.064294 60 1 0 1.349667 -0.955794 -1.398997 61 1 0 0.881271 -2.896981 -0.418336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687762 0.0544957 0.0438144 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4785793434 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000005 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.003144 -0.000566 -0.025732 Ang= -2.97 deg. 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(RB3LYP) = -1968.75634621 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008945 -0.000006324 -0.000009011 2 6 -0.000001930 -0.000000379 0.000002653 3 1 -0.000001979 -0.000001365 0.000001287 4 1 -0.000000802 0.000002910 -0.000005931 5 1 -0.000000176 0.000002624 0.000001688 6 6 -0.000001802 0.000010111 0.000007093 7 1 0.000002521 -0.000002601 0.000001301 8 1 0.000000474 0.000003659 -0.000000501 9 1 0.000001699 0.000003176 0.000000615 10 6 -0.000010810 0.000002424 -0.000003883 11 6 0.000000056 0.000006547 -0.000000295 12 6 0.000002167 0.000000004 -0.000000926 13 7 -0.000002942 0.000001193 -0.000001480 14 6 -0.000003393 -0.000010251 -0.000004232 15 7 0.000000091 0.000005971 0.000006115 16 7 0.000009277 0.000005298 0.000000433 17 6 -0.000001699 0.000005192 0.000001899 18 1 0.000000797 0.000000244 -0.000000205 19 1 0.000001189 0.000000132 -0.000001972 20 1 -0.000000417 -0.000000660 -0.000001014 21 16 0.000006928 -0.000004180 0.000015267 22 6 0.000001204 0.000004434 -0.000002656 23 1 0.000000786 -0.000001360 -0.000001942 24 1 0.000000341 -0.000001971 -0.000002031 25 1 0.000001237 -0.000002143 -0.000000435 26 8 0.000001857 0.000003108 -0.000005801 27 8 -0.000001241 0.000000644 -0.000012337 28 6 0.000002578 -0.000006341 -0.000000539 29 6 0.000000444 -0.000001729 0.000000019 30 6 0.000001102 -0.000001868 0.000000096 31 6 0.000001030 -0.000003652 -0.000000874 32 6 -0.000001341 -0.000000650 -0.000000637 33 6 -0.000002235 0.000001502 -0.000001898 34 1 0.000001213 -0.000000881 0.000000580 35 1 0.000001449 -0.000001410 -0.000002504 36 9 0.000000084 -0.000002256 -0.000002472 37 1 -0.000000007 -0.000002394 -0.000001394 38 1 0.000000413 -0.000000906 -0.000001263 39 6 0.000005530 -0.000005127 -0.000012125 40 6 -0.000001774 0.000003103 0.000013165 41 6 -0.000000967 0.000004139 -0.000003676 42 6 -0.000001379 -0.000003894 0.000003499 43 6 -0.000002927 -0.000003369 0.000000314 44 6 -0.000002871 0.000001468 0.000002601 45 6 -0.000003089 -0.000001033 0.000004459 46 8 -0.000002715 0.000001033 0.000003607 47 1 0.000000234 0.000001906 0.000001107 48 8 -0.000002547 -0.000002182 0.000000335 49 1 0.000000178 -0.000001104 0.000000807 50 1 -0.000000351 0.000001299 -0.000000220 51 8 0.000000224 0.000005897 0.000002397 52 1 -0.000001919 0.000004405 0.000003984 53 1 0.000000393 -0.000003523 0.000001189 54 1 -0.000000564 -0.000000438 0.000001017 55 1 0.000000086 0.000000938 0.000001818 56 8 -0.000002453 -0.000002776 0.000002127 57 1 -0.000000388 -0.000000773 0.000000397 58 1 -0.000001122 -0.000000837 0.000000586 59 1 0.000000298 -0.000000893 -0.000001043 60 1 -0.000001248 -0.000000355 -0.000007138 61 1 0.000002264 -0.000003730 0.000007981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015267 RMS 0.000003709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023148 RMS 0.000003189 Search for a local minimum. Step number 62 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 61 62 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 ITU= -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01662 0.00000 0.00030 0.00044 0.00169 Eigenvalues --- 0.00241 0.00252 0.00268 0.00283 0.00368 Eigenvalues --- 0.00441 0.00498 0.00500 0.00696 0.00865 Eigenvalues --- 0.00964 0.01091 0.01316 0.01365 0.01524 Eigenvalues --- 0.01560 0.01645 0.01680 0.01759 0.01764 Eigenvalues --- 0.01766 0.01770 0.01780 0.01790 0.01888 Eigenvalues --- 0.01971 0.02226 0.02408 0.02851 0.03252 Eigenvalues --- 0.03365 0.03566 0.03653 0.03788 0.04281 Eigenvalues --- 0.04486 0.04566 0.04644 0.04893 0.05011 Eigenvalues --- 0.05094 0.05202 0.05254 0.05370 0.05435 Eigenvalues --- 0.05474 0.05576 0.05867 0.06127 0.06428 Eigenvalues --- 0.07071 0.07316 0.07507 0.07733 0.08688 Eigenvalues --- 0.08981 0.09619 0.09951 0.11217 0.12782 Eigenvalues --- 0.13017 0.13865 0.14759 0.15050 0.15316 Eigenvalues --- 0.15646 0.15800 0.15847 0.15904 0.15957 Eigenvalues --- 0.15977 0.15997 0.15999 0.16005 0.16025 Eigenvalues --- 0.16032 0.16074 0.16124 0.16321 0.16403 Eigenvalues --- 0.16505 0.16908 0.17375 0.17545 0.17773 Eigenvalues --- 0.18115 0.18537 0.19330 0.20542 0.21057 Eigenvalues --- 0.21428 0.22027 0.22300 0.22894 0.23080 Eigenvalues --- 0.23754 0.24050 0.24284 0.24352 0.25030 Eigenvalues --- 0.25081 0.25341 0.25558 0.25760 0.26041 Eigenvalues --- 0.26183 0.26588 0.26966 0.27649 0.28068 Eigenvalues --- 0.28156 0.28425 0.28610 0.28754 0.29048 Eigenvalues --- 0.29090 0.29967 0.30469 0.30857 0.32037 Eigenvalues --- 0.32347 0.32887 0.33366 0.33926 0.34251 Eigenvalues --- 0.34362 0.34500 0.34644 0.34722 0.34746 Eigenvalues --- 0.34761 0.34789 0.34793 0.34807 0.34809 Eigenvalues --- 0.34811 0.34811 0.34814 0.34816 0.34819 Eigenvalues --- 0.34821 0.34844 0.34867 0.34898 0.34920 Eigenvalues --- 0.35065 0.35172 0.35522 0.35636 0.36913 Eigenvalues --- 0.38130 0.38339 0.38953 0.39724 0.39951 Eigenvalues --- 0.41029 0.41156 0.41335 0.41812 0.41913 Eigenvalues --- 0.42210 0.42423 0.43437 0.45433 0.48298 Eigenvalues --- 0.52721 0.57524 0.59956 0.66823 0.78602 Eigenvalues --- 0.91228 2.25952 RFO step: Lambda=-1.66201588D-02 EMin=-1.66201558D-02 I= 1 Eig= -1.66D-02 Dot1= 1.81D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.81D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.95D-07. Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.18007993 RMS(Int)= 0.00303312 Iteration 2 RMS(Cart)= 0.00935849 RMS(Int)= 0.00019711 Iteration 3 RMS(Cart)= 0.00001373 RMS(Int)= 0.00019695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00000 0.00000 -0.01852 -0.01852 2.88981 R2 2.91319 0.00001 0.00000 0.02812 0.02812 2.94131 R3 2.87670 0.00000 0.00000 0.00618 0.00618 2.88288 R4 2.06831 0.00000 0.00000 0.01027 0.01027 2.07858 R5 2.07090 0.00000 0.00000 0.00149 0.00149 2.07239 R6 2.06685 0.00000 0.00000 -0.00526 -0.00526 2.06160 R7 2.07094 0.00000 0.00000 0.00004 0.00004 2.07098 R8 2.07157 0.00000 0.00000 -0.00618 -0.00618 2.06539 R9 2.07106 0.00000 0.00000 -0.00137 -0.00137 2.06969 R10 2.06880 0.00000 0.00000 -0.00471 -0.00471 2.06408 R11 2.66879 0.00001 0.00000 -0.00907 -0.00888 2.65991 R12 2.53199 0.00001 0.00000 0.02517 0.02514 2.55713 R13 2.67970 0.00000 0.00000 0.00808 0.00829 2.68799 R14 2.80148 0.00000 0.00000 0.00189 0.00189 2.80337 R15 2.53294 0.00000 0.00000 -0.00949 -0.00946 2.52347 R16 2.81839 0.00000 0.00000 -0.00730 -0.00730 2.81109 R17 2.52507 0.00000 0.00000 0.00552 0.00534 2.53041 R18 2.52015 0.00000 0.00000 -0.01020 -0.01043 2.50971 R19 2.64958 0.00001 0.00000 0.02575 0.02575 2.67533 R20 2.78156 0.00000 0.00000 0.01840 0.01840 2.79996 R21 3.28586 0.00000 0.00000 0.01798 0.01798 3.30384 R22 2.06180 0.00000 0.00000 0.00499 0.00499 2.06679 R23 2.05623 0.00000 0.00000 -0.00755 -0.00755 2.04868 R24 2.06884 0.00000 0.00000 0.00044 0.00044 2.06928 R25 3.39900 0.00000 0.00000 0.00234 0.00234 3.40134 R26 2.76223 0.00000 0.00000 -0.03025 -0.03025 2.73197 R27 2.76875 -0.00001 0.00000 0.03514 0.03514 2.80390 R28 2.06514 0.00000 0.00000 -0.00122 -0.00122 2.06392 R29 2.06177 0.00000 0.00000 0.00186 0.00186 2.06363 R30 2.05695 0.00000 0.00000 -0.00246 -0.00246 2.05449 R31 2.65178 0.00000 0.00000 -0.00380 -0.00376 2.64803 R32 2.65087 0.00000 0.00000 0.01118 0.01118 2.66205 R33 2.63252 0.00000 0.00000 0.00416 0.00419 2.63670 R34 2.05113 0.00000 0.00000 -0.00078 -0.00078 2.05035 R35 2.62660 0.00000 0.00000 -0.00638 -0.00639 2.62021 R36 2.05034 0.00000 0.00000 -0.00086 -0.00086 2.04947 R37 2.62709 0.00000 0.00000 0.00764 0.00760 2.63469 R38 2.54809 0.00000 0.00000 -0.00013 -0.00013 2.54796 R39 2.63082 0.00000 0.00000 -0.00727 -0.00730 2.62352 R40 2.04965 0.00000 0.00000 0.00075 0.00075 2.05040 R41 2.04918 0.00000 0.00000 -0.00125 -0.00125 2.04793 R42 2.52764 -0.00001 0.00000 -0.00194 -0.00194 2.52570 R43 2.06155 0.00000 0.00000 0.00613 0.00613 2.06768 R44 2.84252 0.00000 0.00000 -0.00293 -0.00293 2.83959 R45 2.05760 0.00000 0.00000 0.00022 0.00022 2.05782 R46 2.91212 0.00000 0.00000 0.00676 0.00676 2.91888 R47 2.70575 0.00000 0.00000 0.01900 0.01900 2.72475 R48 2.08537 0.00000 0.00000 -0.00590 -0.00590 2.07947 R49 2.89664 0.00000 0.00000 -0.00306 -0.00306 2.89358 R50 2.07135 0.00000 0.00000 -0.00051 -0.00051 2.07084 R51 2.07384 0.00000 0.00000 -0.00142 -0.00142 2.07242 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0.78916 D125 -1.22871 0.00000 0.00000 -0.05033 -0.05032 -1.27904 D126 0.94795 0.00000 0.00000 -0.03869 -0.03870 0.90925 D127 -1.17493 0.00000 0.00000 -0.03878 -0.03881 -1.21374 D128 3.04295 0.00000 0.00000 -0.04171 -0.04171 3.00125 D129 -3.13798 0.00000 0.00000 0.00965 0.00965 -3.12833 D130 -1.06345 0.00000 0.00000 0.01957 0.01957 -1.04388 D131 1.00052 0.00000 0.00000 0.02213 0.02214 1.02266 D132 -1.05697 0.00000 0.00000 0.01964 0.01963 -1.03734 D133 1.01756 0.00000 0.00000 0.02956 0.02955 1.04711 D134 3.08153 0.00000 0.00000 0.03213 0.03212 3.11365 D135 1.03515 0.00000 0.00000 0.02028 0.02028 1.05543 D136 3.10968 0.00000 0.00000 0.03020 0.03020 3.13988 D137 -1.10953 0.00000 0.00000 0.03277 0.03277 -1.07677 D138 -3.12619 0.00000 0.00000 0.01071 0.01069 -3.11550 D139 1.01263 0.00000 0.00000 0.00454 0.00455 1.01718 D140 -1.06235 0.00000 0.00000 0.00446 0.00447 -1.05788 D141 -2.81358 0.00000 0.00000 0.00713 0.00715 -2.80643 D142 0.33877 0.00000 0.00000 0.01485 0.01487 0.35364 D143 1.37967 0.00000 0.00000 0.00075 0.00074 1.38040 D144 -1.75117 0.00000 0.00000 0.00847 0.00846 -1.74271 D145 -0.63119 0.00000 0.00000 0.00772 0.00771 -0.62348 D146 2.52116 0.00000 0.00000 0.01543 0.01543 2.53658 D147 -3.10777 0.00000 0.00000 -0.00723 -0.00724 -3.11502 D148 0.02348 0.00000 0.00000 -0.01462 -0.01461 0.00887 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.659319 0.001800 NO RMS Displacement 0.179782 0.001200 NO Predicted change in Energy=-2.941977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.225608 -3.246244 -0.108331 2 6 0 -0.503060 -4.164960 1.082255 3 1 0 -0.224723 -3.682996 2.027190 4 1 0 -1.559838 -4.432253 1.126365 5 1 0 0.085375 -5.085145 0.992646 6 6 0 -0.504937 -4.002100 -1.439971 7 1 0 -0.303640 -3.367179 -2.306520 8 1 0 0.121255 -4.897989 -1.509263 9 1 0 -1.555185 -4.299616 -1.478782 10 6 0 -1.114198 -2.007432 -0.052978 11 6 0 -0.566805 -0.712734 -0.126096 12 6 0 -1.479435 0.366632 0.033163 13 7 0 -2.780404 0.149169 0.241457 14 6 0 -3.203931 -1.121116 0.237734 15 7 0 -2.438752 -2.202514 0.143466 16 7 0 -4.592117 -1.342258 0.405988 17 6 0 -5.041837 -2.750706 0.502922 18 1 0 -4.493918 -3.231879 1.318048 19 1 0 -6.104867 -2.755546 0.715627 20 1 0 -4.846108 -3.301621 -0.422949 21 16 0 -5.726118 -0.184163 -0.249346 22 6 0 -5.661536 1.197040 0.902950 23 1 0 -6.386134 1.926702 0.534974 24 1 0 -5.947802 0.839998 1.894461 25 1 0 -4.649561 1.594302 0.894570 26 8 0 -5.265658 0.261065 -1.545415 27 8 0 -7.055748 -0.829383 -0.117777 28 6 0 -1.076293 1.797600 -0.018399 29 6 0 -1.584626 2.691418 0.933577 30 6 0 -1.292291 4.054368 0.872547 31 6 0 -0.504174 4.512677 -0.172136 32 6 0 -0.010292 3.661896 -1.160115 33 6 0 -0.312431 2.308901 -1.085876 34 1 0 0.049386 1.639820 -1.857798 35 1 0 0.595582 4.073354 -1.960674 36 9 0 -0.187303 5.821795 -0.233569 37 1 0 -1.657673 4.754527 1.615843 38 1 0 -2.213522 2.314311 1.733265 39 6 0 0.881560 -0.541854 -0.397672 40 6 0 1.744500 0.204622 0.298357 41 6 0 3.188196 0.344545 -0.094205 42 6 0 4.115966 -0.174072 1.026546 43 6 0 5.619967 -0.012021 0.789178 44 6 0 6.163854 -0.974229 -0.285327 45 6 0 7.651959 -0.822405 -0.502218 46 8 0 8.037425 -1.337285 -1.684557 47 1 0 9.003966 -1.218373 -1.727108 48 8 0 8.440286 -0.321727 0.278569 49 1 0 5.976293 -2.008344 0.035092 50 1 0 5.672256 -0.849987 -1.256573 51 8 0 6.265885 -0.243388 2.030391 52 1 0 7.218047 -0.113999 1.872312 53 1 0 5.817733 1.023378 0.453191 54 1 0 3.867381 0.363207 1.948718 55 1 0 3.917820 -1.235765 1.216925 56 8 0 3.413236 1.746410 -0.345487 57 1 0 4.365649 1.888601 -0.451623 58 1 0 3.337631 -0.239866 -1.014545 59 1 0 1.408489 0.778767 1.160488 60 1 0 1.268989 -1.085999 -1.264279 61 1 0 0.828932 -2.935229 -0.075549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1732673 0.0535193 0.0432974 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3607.3240404635 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.39D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002155 0.001102 0.006111 Ang= 0.75 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75229782 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001885409 0.011421017 0.007594096 2 6 0.000064354 -0.006308266 -0.000351102 3 1 0.000822248 0.000434220 0.000836943 4 1 0.001096864 0.000556351 0.000922288 5 1 -0.000048414 -0.000236310 0.000206421 6 6 0.003060174 -0.005290915 -0.005224246 7 1 -0.001805175 0.001201611 -0.000794012 8 1 -0.000320675 0.000229622 0.000152082 9 1 0.000300367 0.000512797 0.001411076 10 6 0.011459042 -0.003565396 -0.002016117 11 6 -0.002803815 0.003321393 -0.001669761 12 6 -0.005445702 -0.003793854 0.000993235 13 7 0.002578953 0.002350006 0.002186165 14 6 0.008009602 0.003382568 0.002716807 15 7 -0.014889944 -0.004456260 -0.001644341 16 7 -0.003480465 -0.004678498 -0.001747616 17 6 -0.000131766 0.000357037 -0.004917126 18 1 0.000081122 0.001803268 -0.000833585 19 1 0.002609654 0.001779074 0.000750698 20 1 0.000336144 -0.000083213 -0.000262504 21 16 0.018122132 -0.005878041 0.026351798 22 6 0.000786840 -0.002222029 0.002074040 23 1 -0.000167389 0.000406933 -0.000039978 24 1 -0.000552015 0.000495655 0.000123602 25 1 -0.000667102 -0.000131826 -0.000923160 26 8 -0.013672252 0.011392390 -0.009420540 27 8 -0.009131734 -0.008872736 -0.015953856 28 6 -0.000266303 0.007875902 -0.001553524 29 6 0.000713987 -0.000478127 -0.001468603 30 6 0.000047622 -0.000850559 0.001347732 31 6 -0.004682848 -0.000680111 -0.001537075 32 6 0.003289011 0.000871116 -0.002219841 33 6 0.001664138 -0.003956466 0.002426115 34 1 -0.000270726 -0.000346635 -0.000256772 35 1 -0.000076528 0.000268614 0.000827494 36 9 0.001076643 0.000775329 -0.000017240 37 1 0.000449769 -0.000033751 0.000335453 38 1 -0.000034878 -0.000864565 0.000242884 39 6 0.000162280 0.001537096 0.000438559 40 6 -0.000044707 0.002812628 -0.000550503 41 6 0.001735697 -0.004384842 -0.006172003 42 6 0.000728220 -0.000448512 0.001407248 43 6 -0.001787223 -0.001158522 -0.001871533 44 6 0.001115031 0.001476771 -0.000414259 45 6 0.002334667 -0.000380354 0.002844115 46 8 -0.001145918 0.000157767 -0.001003723 47 1 -0.002550641 -0.000708900 -0.000625122 48 8 -0.000054197 0.000194675 -0.001095931 49 1 -0.000303863 -0.000355358 -0.000324124 50 1 0.001538389 0.000670146 0.000591592 51 8 0.002801965 0.002165468 0.001522406 52 1 -0.001461365 0.000451025 -0.000262164 53 1 -0.000824256 -0.001966305 -0.000641788 54 1 -0.000581235 -0.000810350 -0.001280411 55 1 0.001015876 0.001492332 0.001395587 56 8 0.001290538 0.000917974 0.006818353 57 1 -0.000673219 0.000199030 0.000177645 58 1 -0.002616700 -0.000394056 -0.001628177 59 1 -0.001173690 -0.001452137 -0.000960757 60 1 0.002039125 0.000060277 0.000004516 61 1 0.002219697 0.003216800 0.002982546 ------------------------------------------------------------------- Cartesian Forces: Max 0.026351798 RMS 0.004187966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020256902 RMS 0.002479259 Search for a local minimum. Step number 63 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 61 63 62 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 ITU= 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99978. Iteration 1 RMS(Cart)= 0.17807173 RMS(Int)= 0.00298354 Iteration 2 RMS(Cart)= 0.00949244 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88981 0.00552 0.01851 0.00000 0.01851 2.90832 R2 2.94131 -0.00501 -0.02811 0.00000 -0.02811 2.91320 R3 2.88288 -0.00245 -0.00618 0.00000 -0.00618 2.87670 R4 2.07858 -0.00482 -0.01026 0.00000 -0.01026 2.06831 R5 2.07239 -0.00023 -0.00149 0.00000 -0.00149 2.07090 R6 2.06160 0.00151 0.00526 0.00000 0.00526 2.06685 R7 2.07098 0.00026 -0.00004 0.00000 -0.00004 2.07094 R8 2.06539 0.00208 0.00618 0.00000 0.00618 2.07157 R9 2.06969 0.00016 0.00137 0.00000 0.00137 2.07106 R10 2.06408 0.00140 0.00471 0.00000 0.00471 2.06879 R11 2.65991 0.00399 0.00888 0.00000 0.00888 2.66879 R12 2.55713 -0.01183 -0.02514 0.00000 -0.02514 2.53200 R13 2.68799 -0.00100 -0.00829 0.00000 -0.00829 2.67970 R14 2.80337 -0.00020 -0.00189 0.00000 -0.00189 2.80148 R15 2.52347 0.00215 0.00946 0.00000 0.00946 2.53294 R16 2.81109 0.00256 0.00730 0.00000 0.00730 2.81839 R17 2.53041 -0.00149 -0.00534 0.00000 -0.00534 2.52507 R18 2.50971 0.00143 0.01043 0.00000 0.01043 2.52014 R19 2.67533 -0.00927 -0.02575 0.00000 -0.02575 2.64958 R20 2.79996 -0.00613 -0.01840 0.00000 -0.01840 2.78156 R21 3.30384 -0.00691 -0.01798 0.00000 -0.01798 3.28586 R22 2.06679 -0.00190 -0.00499 0.00000 -0.00499 2.06180 R23 2.04868 0.00312 0.00755 0.00000 0.00755 2.05623 R24 2.06928 -0.00041 -0.00044 0.00000 -0.00044 2.06884 R25 3.40134 -0.00093 -0.00234 0.00000 -0.00234 3.39900 R26 2.73197 0.02011 0.03024 0.00000 0.03024 2.76222 R27 2.80390 -0.02026 -0.03514 0.00000 -0.03514 2.76876 R28 2.06392 0.00029 0.00122 0.00000 0.00122 2.06514 R29 2.06363 -0.00063 -0.00186 0.00000 -0.00186 2.06177 R30 2.05449 0.00108 0.00246 0.00000 0.00246 2.05695 R31 2.64803 0.00046 0.00376 0.00000 0.00376 2.65178 R32 2.66205 -0.00296 -0.01118 0.00000 -0.01118 2.65087 R33 2.63670 -0.00074 -0.00419 0.00000 -0.00419 2.63252 R34 2.05035 0.00038 0.00078 0.00000 0.00078 2.05113 R35 2.62021 0.00160 0.00639 0.00000 0.00639 2.62660 R36 2.04947 0.00027 0.00086 0.00000 0.00086 2.05034 R37 2.63469 -0.00215 -0.00760 0.00000 -0.00760 2.62710 R38 2.54796 0.00036 0.00013 0.00000 0.00013 2.54809 R39 2.62352 0.00204 0.00730 0.00000 0.00730 2.63082 R40 2.05040 -0.00035 -0.00075 0.00000 -0.00075 2.04965 R41 2.04793 0.00011 0.00125 0.00000 0.00125 2.04918 R42 2.52570 0.00250 0.00194 0.00000 0.00194 2.52764 R43 2.06768 -0.00191 -0.00613 0.00000 -0.00613 2.06155 R44 2.83959 0.00087 0.00293 0.00000 0.00293 2.84252 R45 2.05782 -0.00046 -0.00022 0.00000 -0.00022 2.05760 R46 2.91888 -0.00078 -0.00676 0.00000 -0.00676 2.91212 R47 2.72475 -0.00600 -0.01900 0.00000 -0.01900 2.70576 R48 2.07947 0.00141 0.00590 0.00000 0.00590 2.08537 R49 2.89358 0.00073 0.00306 0.00000 0.00306 2.89664 R50 2.07084 0.00016 0.00051 0.00000 0.00051 2.07135 R51 2.07242 0.00068 0.00142 0.00000 0.00142 2.07384 R52 2.91301 -0.00079 -0.00148 0.00000 -0.00148 2.91153 R53 2.68005 -0.00230 -0.00379 0.00000 -0.00379 2.67626 R54 2.09073 -0.00026 -0.00021 0.00000 -0.00021 2.09052 R55 2.85627 0.00125 0.00143 0.00000 0.00143 2.85770 R56 2.07633 -0.00014 0.00005 0.00000 0.00005 2.07638 R57 2.07046 0.00029 -0.00040 0.00000 -0.00040 2.07005 R58 2.54350 0.00286 0.00421 0.00000 0.00421 2.54771 R59 2.30032 0.00060 0.00120 0.00000 0.00120 2.30152 R60 1.84202 0.00233 0.00386 0.00000 0.00386 1.84589 R61 1.84027 0.00098 0.00261 0.00000 0.00261 1.84288 R62 1.83077 0.00024 0.00206 0.00000 0.00206 1.83283 A1 1.91961 0.00117 0.01993 0.00000 0.01993 1.93955 A2 1.93256 -0.00012 0.00671 0.00000 0.00671 1.93927 A3 1.89718 -0.00017 -0.01638 0.00000 -0.01638 1.88080 A4 1.89743 0.00121 0.02308 0.00000 0.02308 1.92050 A5 1.91226 -0.00118 -0.01995 0.00000 -0.01995 1.89231 A6 1.90471 -0.00095 -0.01502 0.00000 -0.01502 1.88969 A7 1.93988 0.00095 0.00322 0.00000 0.00322 1.94310 A8 1.93310 -0.00016 -0.00216 0.00000 -0.00216 1.93094 A9 1.92129 0.00025 -0.00007 0.00000 -0.00007 1.92122 A10 1.89515 -0.00079 -0.00833 0.00000 -0.00833 1.88682 A11 1.87883 -0.00020 0.00655 0.00000 0.00655 1.88539 A12 1.89410 -0.00008 0.00085 0.00000 0.00085 1.89495 A13 1.94246 0.00095 0.00603 0.00000 0.00603 1.94849 A14 1.92704 0.00012 -0.00145 0.00000 -0.00145 1.92558 A15 1.91265 0.00040 0.01285 0.00000 0.01285 1.92550 A16 1.89623 -0.00078 -0.01009 0.00000 -0.01009 1.88615 A17 1.88300 -0.00025 0.00065 0.00000 0.00065 1.88365 A18 1.90148 -0.00049 -0.00863 0.00000 -0.00863 1.89286 A19 2.11592 0.00769 0.02901 0.00000 0.02901 2.14493 A20 2.04693 -0.01137 -0.03979 0.00000 -0.03979 2.00715 A21 2.11860 0.00377 0.01250 0.00000 0.01250 2.13110 A22 2.02934 -0.00251 -0.01040 0.00000 -0.01040 2.01895 A23 2.08881 0.00302 0.01223 0.00000 0.01223 2.10104 A24 2.16458 -0.00048 -0.00159 0.00000 -0.00159 2.16299 A25 2.11644 -0.00071 0.00295 0.00000 0.00295 2.11939 A26 2.15579 0.00359 0.01110 0.00000 0.01110 2.16688 A27 2.01096 -0.00288 -0.01406 0.00000 -0.01406 1.99690 A28 2.05127 -0.00048 0.00020 0.00000 0.00020 2.05147 A29 2.20237 0.00049 -0.00313 0.00000 -0.00313 2.19924 A30 2.04653 -0.00270 -0.00193 0.00000 -0.00193 2.04460 A31 2.03330 0.00222 0.00568 0.00000 0.00568 2.03898 A32 2.04528 -0.00050 -0.00104 0.00000 -0.00104 2.04424 A33 2.04191 0.00596 0.02194 0.00000 0.02194 2.06385 A34 2.08058 -0.00184 -0.00416 0.00000 -0.00416 2.07642 A35 2.04577 -0.00418 -0.01579 0.00000 -0.01579 2.02998 A36 1.89116 -0.00064 -0.00450 0.00000 -0.00450 1.88665 A37 1.89094 -0.00118 -0.00102 0.00000 -0.00102 1.88991 A38 1.94838 0.00019 0.00591 0.00000 0.00591 1.95429 A39 1.92095 0.00073 0.00078 0.00000 0.00078 1.92173 A40 1.89576 0.00043 0.00014 0.00000 0.00014 1.89590 A41 1.91656 0.00048 -0.00135 0.00000 -0.00135 1.91522 A42 1.81839 -0.00362 -0.01433 0.00000 -0.01433 1.80406 A43 1.91076 0.00233 0.00842 0.00000 0.00842 1.91918 A44 1.83378 -0.00096 -0.00594 0.00000 -0.00594 1.82784 A45 1.90306 0.00033 0.00208 0.00000 0.00208 1.90514 A46 1.88502 0.00028 -0.00265 0.00000 -0.00265 1.88237 A47 2.09305 0.00090 0.00861 0.00000 0.00861 2.10166 A48 1.84748 -0.00038 0.00246 0.00000 0.00246 1.84994 A49 1.89755 -0.00047 -0.00689 0.00000 -0.00689 1.89066 A50 1.88480 -0.00004 0.00138 0.00000 0.00138 1.88617 A51 1.92882 0.00036 0.00149 0.00000 0.00149 1.93030 A52 1.95070 0.00005 -0.00308 0.00000 -0.00308 1.94761 A53 1.95032 0.00041 0.00434 0.00000 0.00434 1.95466 A54 2.08487 -0.00089 -0.00225 0.00000 -0.00225 2.08263 A55 2.12042 0.00133 0.00736 0.00000 0.00736 2.12778 A56 2.07145 -0.00032 -0.00006 0.00000 -0.00006 2.07139 A57 2.11456 0.00020 -0.00090 0.00000 -0.00090 2.11365 A58 2.08207 -0.00040 -0.00196 0.00000 -0.00196 2.08012 A59 2.08655 0.00019 0.00281 0.00000 0.00281 2.08936 A60 2.06567 0.00037 0.00330 0.00000 0.00330 2.06897 A61 2.12947 -0.00066 -0.00464 0.00000 -0.00464 2.12482 A62 2.08803 0.00029 0.00136 0.00000 0.00136 2.08939 A63 2.13359 -0.00112 -0.00489 0.00000 -0.00489 2.12870 A64 2.08155 -0.00051 -0.00430 0.00000 -0.00430 2.07725 A65 2.06797 0.00163 0.00927 0.00000 0.00927 2.07724 A66 2.07112 0.00050 0.00187 0.00000 0.00187 2.07299 A67 2.08202 0.00043 0.00689 0.00000 0.00689 2.08891 A68 2.13005 -0.00093 -0.00876 0.00000 -0.00876 2.12128 A69 2.10861 0.00042 0.00187 0.00000 0.00187 2.11049 A70 2.09060 -0.00001 0.00187 0.00000 0.00187 2.09247 A71 2.08397 -0.00041 -0.00379 0.00000 -0.00379 2.08017 A72 2.21351 -0.00119 -0.01482 0.00000 -0.01482 2.19869 A73 2.01907 -0.00015 0.00609 0.00000 0.00609 2.02516 A74 2.05060 0.00135 0.00854 0.00000 0.00854 2.05913 A75 2.13682 0.00473 0.02812 0.00000 0.02812 2.16494 A76 2.10313 -0.00037 0.00420 0.00000 0.00420 2.10733 A77 2.04226 -0.00431 -0.03136 0.00000 -0.03136 2.01090 A78 1.93506 -0.00145 -0.00466 0.00000 -0.00466 1.93040 A79 1.86086 -0.00271 -0.00865 0.00000 -0.00865 1.85221 A80 1.87498 0.00219 0.01770 0.00000 0.01770 1.89268 A81 1.93815 0.00456 0.01471 0.00000 0.01471 1.95286 A82 1.92514 -0.00144 -0.01047 0.00000 -0.01047 1.91467 A83 1.92772 -0.00127 -0.00837 0.00000 -0.00837 1.91935 A84 2.02858 0.00125 -0.00461 0.00000 -0.00461 2.02397 A85 1.88570 0.00112 0.00842 0.00000 0.00842 1.89412 A86 1.92036 -0.00246 -0.01260 0.00000 -0.01260 1.90776 A87 1.87693 -0.00133 -0.00609 0.00000 -0.00609 1.87085 A88 1.88266 0.00102 0.01018 0.00000 0.01018 1.89284 A89 1.86249 0.00036 0.00570 0.00000 0.00570 1.86819 A90 1.96986 -0.00139 -0.00320 0.00000 -0.00320 1.96666 A91 1.86963 -0.00134 -0.00991 0.00000 -0.00991 1.85972 A92 1.89832 0.00198 0.01121 0.00000 0.01121 1.90953 A93 1.92573 0.00193 0.00689 0.00000 0.00689 1.93262 A94 1.88537 -0.00062 -0.00207 0.00000 -0.00207 1.88330 A95 1.91457 -0.00055 -0.00281 0.00000 -0.00281 1.91176 A96 1.96568 -0.00074 -0.00606 0.00000 -0.00606 1.95962 A97 1.90073 0.00043 0.00055 0.00000 0.00055 1.90128 A98 1.97015 -0.00095 -0.00681 0.00000 -0.00681 1.96334 A99 1.88016 -0.00022 -0.00522 0.00000 -0.00522 1.87494 A100 1.87880 0.00153 0.01682 0.00000 0.01682 1.89562 A101 1.86361 0.00001 0.00101 0.00000 0.00101 1.86462 A102 1.94936 0.00299 0.01275 0.00000 0.01275 1.96211 A103 2.19799 -0.00119 -0.00848 0.00000 -0.00848 2.18951 A104 2.13568 -0.00180 -0.00417 0.00000 -0.00417 2.13151 A105 1.85007 0.00253 0.01037 0.00000 0.01037 1.86044 A106 1.85622 -0.00201 -0.00996 0.00000 -0.00996 1.84626 A107 1.89149 -0.00049 -0.00167 0.00000 -0.00167 1.88982 D1 3.05042 -0.00052 0.05249 0.00000 0.05249 3.10290 D2 -1.12442 -0.00099 0.04266 0.00000 0.04266 -1.08175 D3 0.97035 -0.00103 0.04229 0.00000 0.04229 1.01264 D4 -1.13529 0.00167 0.09974 0.00000 0.09974 -1.03555 D5 0.97306 0.00119 0.08992 0.00000 0.08992 1.06298 D6 3.06783 0.00115 0.08955 0.00000 0.08955 -3.12581 D7 0.95684 0.00032 0.07516 0.00000 0.07516 1.03200 D8 3.06520 -0.00015 0.06533 0.00000 0.06533 3.13053 D9 -1.12322 -0.00019 0.06496 0.00000 0.06496 -1.05826 D10 -3.13179 0.00081 0.04341 0.00000 0.04341 -3.08837 D11 -1.02443 0.00054 0.03370 0.00000 0.03370 -0.99074 D12 1.07012 0.00027 0.03026 0.00000 0.03026 1.10038 D13 1.03277 -0.00052 0.00654 0.00000 0.00654 1.03931 D14 3.14013 -0.00080 -0.00318 0.00000 -0.00318 3.13695 D15 -1.04851 -0.00107 -0.00661 0.00000 -0.00661 -1.05512 D16 -1.04739 0.00060 0.02299 0.00000 0.02299 -1.02441 D17 1.05996 0.00032 0.01327 0.00000 0.01327 1.07323 D18 -3.12867 0.00005 0.00983 0.00000 0.00983 -3.11884 D19 2.21470 -0.00014 0.00309 0.00000 0.00309 2.21779 D20 -0.86457 -0.00179 -0.06331 0.00000 -0.06331 -0.92787 D21 -1.95781 0.00201 0.04808 0.00000 0.04808 -1.90973 D22 1.24611 0.00036 -0.01832 0.00000 -0.01832 1.22779 D23 0.12708 0.00074 0.02853 0.00000 0.02853 0.15561 D24 -2.95218 -0.00091 -0.03787 0.00000 -0.03787 -2.99006 D25 -3.06441 -0.00059 -0.06343 0.00000 -0.06343 -3.12784 D26 0.10826 -0.00151 -0.11565 0.00000 -0.11565 -0.00739 D27 0.01229 0.00061 0.00582 0.00000 0.00582 0.01810 D28 -3.09823 -0.00032 -0.04640 0.00000 -0.04640 3.13856 D29 3.10189 0.00023 0.00292 0.00000 0.00292 3.10481 D30 0.02273 -0.00158 -0.06355 0.00000 -0.06355 -0.04082 D31 0.00132 0.00041 0.03533 0.00000 0.03533 0.03665 D32 -3.13903 -0.00037 0.02831 0.00000 0.02831 -3.11072 D33 3.11034 0.00144 0.08989 0.00000 0.08989 -3.08296 D34 -0.03001 0.00066 0.08287 0.00000 0.08287 0.05286 D35 -2.25764 0.00107 0.03329 0.00000 0.03329 -2.22435 D36 0.88936 0.00027 0.00573 0.00000 0.00573 0.89509 D37 0.91757 0.00011 -0.02329 0.00000 -0.02329 0.89428 D38 -2.21861 -0.00070 -0.05086 0.00000 -0.05086 -2.26947 D39 -0.04885 -0.00037 -0.01596 0.00000 -0.01596 -0.06480 D40 3.09160 0.00036 -0.00956 0.00000 -0.00956 3.08204 D41 -2.37186 0.00128 0.02488 0.00000 0.02488 -2.34698 D42 0.89305 0.00010 -0.04115 0.00000 -0.04115 0.85190 D43 0.77091 0.00054 0.01829 0.00000 0.01829 0.78920 D44 -2.24736 -0.00064 -0.04774 0.00000 -0.04774 -2.29510 D45 0.09227 -0.00067 -0.05018 0.00000 -0.05018 0.04210 D46 -3.09884 -0.00027 -0.03072 0.00000 -0.03072 -3.12956 D47 -0.07879 0.00162 0.08960 0.00000 0.08960 0.01081 D48 3.11200 0.00134 0.07038 0.00000 0.07038 -3.10081 D49 -3.06375 -0.00073 0.02794 0.00000 0.02794 -3.03581 D50 0.58780 0.00057 0.02831 0.00000 0.02831 0.61611 D51 0.03318 -0.00040 0.04535 0.00000 0.04535 0.07853 D52 -2.59845 0.00090 0.04572 0.00000 0.04572 -2.55273 D53 0.97176 0.00053 -0.04342 0.00000 -0.04342 0.92833 D54 3.05554 0.00036 -0.04561 0.00000 -0.04561 3.00993 D55 -1.11513 0.00030 -0.04426 0.00000 -0.04426 -1.15938 D56 -2.66948 -0.00013 -0.04071 0.00000 -0.04071 -2.71019 D57 -0.58570 -0.00030 -0.04289 0.00000 -0.04289 -0.62859 D58 1.52683 -0.00036 -0.04154 0.00000 -0.04154 1.48528 D59 -1.33395 0.00028 -0.02725 0.00000 -0.02725 -1.36120 D60 0.69944 -0.00016 -0.02852 0.00000 -0.02852 0.67092 D61 2.96888 0.00181 -0.01642 0.00000 -0.01642 2.95246 D62 2.31871 -0.00132 -0.03765 0.00000 -0.03765 2.28105 D63 -1.93109 -0.00176 -0.03893 0.00000 -0.03893 -1.97001 D64 0.33835 0.00021 -0.02682 0.00000 -0.02682 0.31153 D65 -3.11152 0.00114 0.01220 0.00000 0.01220 -3.09932 D66 -1.03909 0.00112 0.01177 0.00000 0.01177 -1.02732 D67 1.08013 0.00131 0.01378 0.00000 0.01378 1.09391 D68 1.13291 0.00018 0.00893 0.00000 0.00893 1.14184 D69 -3.07784 0.00015 0.00849 0.00000 0.00849 -3.06935 D70 -0.95863 0.00035 0.01050 0.00000 0.01050 -0.94812 D71 -1.16807 -0.00144 -0.00178 0.00000 -0.00178 -1.16985 D72 0.90437 -0.00147 -0.00222 0.00000 -0.00222 0.90215 D73 3.02358 -0.00127 -0.00021 0.00000 -0.00021 3.02338 D74 -3.07601 -0.00057 -0.02753 0.00000 -0.02753 -3.10354 D75 0.06934 -0.00034 -0.01971 0.00000 -0.01971 0.04964 D76 -0.05427 0.00070 0.03689 0.00000 0.03689 -0.01738 D77 3.09108 0.00092 0.04471 0.00000 0.04471 3.13579 D78 3.07525 -0.00002 0.01239 0.00000 0.01239 3.08764 D79 -0.07151 0.00049 0.02936 0.00000 0.02936 -0.04215 D80 0.05605 -0.00115 -0.05307 0.00000 -0.05307 0.00298 D81 -3.09070 -0.00064 -0.03610 0.00000 -0.03610 -3.12680 D82 0.02181 -0.00001 -0.00440 0.00000 -0.00440 0.01741 D83 -3.11426 -0.00029 -0.01203 0.00000 -0.01203 -3.12629 D84 -3.12356 -0.00025 -0.01227 0.00000 -0.01227 -3.13582 D85 0.02356 -0.00052 -0.01990 0.00000 -0.01990 0.00367 D86 0.01025 -0.00026 -0.01332 0.00000 -0.01332 -0.00307 D87 -3.11776 -0.00082 -0.02929 0.00000 -0.02929 3.13614 D88 -3.13674 0.00000 -0.00587 0.00000 -0.00587 3.14058 D89 0.01844 -0.00055 -0.02183 0.00000 -0.02183 -0.00340 D90 -0.00836 -0.00019 -0.00252 0.00000 -0.00252 -0.01088 D91 3.13303 -0.00011 -0.00008 0.00000 -0.00008 3.13296 D92 3.11975 0.00035 0.01335 0.00000 0.01335 3.13310 D93 -0.02204 0.00042 0.01579 0.00000 0.01579 -0.00625 D94 -0.02544 0.00088 0.03626 0.00000 0.03626 0.01082 D95 3.12130 0.00037 0.01939 0.00000 0.01939 3.14068 D96 3.11636 0.00081 0.03377 0.00000 0.03377 -3.13306 D97 -0.02009 0.00030 0.01690 0.00000 0.01690 -0.00320 D98 -3.10383 -0.00156 -0.05695 0.00000 -0.05695 3.12241 D99 -0.01105 -0.00063 -0.01413 0.00000 -0.01413 -0.02518 D100 0.03227 -0.00074 -0.02891 0.00000 -0.02891 0.00336 D101 3.12505 0.00019 0.01390 0.00000 0.01390 3.13895 D102 -2.08383 0.00183 0.02777 0.00000 0.02777 -2.05606 D103 2.08763 -0.00119 0.01797 0.00000 0.01797 2.10560 D104 0.02087 0.00058 0.02330 0.00000 0.02330 0.04418 D105 1.10497 0.00084 -0.01374 0.00000 -0.01374 1.09124 D106 -1.00675 -0.00218 -0.02354 0.00000 -0.02354 -1.03029 D107 -3.07351 -0.00041 -0.01820 0.00000 -0.01820 -3.09171 D108 -3.08011 0.00032 -0.11389 0.00000 -0.11389 3.08918 D109 -0.96966 0.00030 -0.11849 0.00000 -0.11849 -1.08815 D110 1.05747 0.00003 -0.11383 0.00000 -0.11383 0.94364 D111 -1.01468 -0.00107 -0.11832 0.00000 -0.11832 -1.13300 D112 1.09576 -0.00110 -0.12291 0.00000 -0.12291 0.97285 D113 3.12290 -0.00137 -0.11825 0.00000 -0.11825 3.00465 D114 1.12838 -0.00056 -0.12625 0.00000 -0.12625 1.00214 D115 -3.04436 -0.00059 -0.13084 0.00000 -0.13084 3.10799 D116 -1.01722 -0.00086 -0.12618 0.00000 -0.12618 -1.14340 D117 2.97411 -0.00005 0.05277 0.00000 0.05277 3.02687 D118 0.86436 0.00078 0.05544 0.00000 0.05544 0.91980 D119 -1.27722 0.00036 0.06455 0.00000 0.06455 -1.21266 D120 -1.25591 0.00161 0.05051 0.00000 0.05051 -1.20540 D121 2.90428 0.00097 0.05062 0.00000 0.05062 2.95490 D122 0.83608 0.00130 0.05351 0.00000 0.05351 0.88960 D123 2.91216 0.00034 0.04730 0.00000 0.04730 2.95946 D124 0.78916 -0.00030 0.04742 0.00000 0.04742 0.83658 D125 -1.27904 0.00003 0.05031 0.00000 0.05031 -1.22873 D126 0.90925 0.00008 0.03869 0.00000 0.03869 0.94794 D127 -1.21374 -0.00056 0.03880 0.00000 0.03880 -1.17494 D128 3.00125 -0.00023 0.04170 0.00000 0.04170 3.04294 D129 -3.12833 0.00103 -0.00965 0.00000 -0.00965 -3.13798 D130 -1.04388 0.00058 -0.01957 0.00000 -0.01957 -1.06345 D131 1.02266 0.00029 -0.02213 0.00000 -0.02213 1.00053 D132 -1.03734 -0.00025 -0.01963 0.00000 -0.01963 -1.05697 D133 1.04711 -0.00070 -0.02955 0.00000 -0.02955 1.01756 D134 3.11365 -0.00099 -0.03211 0.00000 -0.03211 3.08154 D135 1.05543 -0.00016 -0.02028 0.00000 -0.02028 1.03515 D136 3.13988 -0.00061 -0.03020 0.00000 -0.03020 3.10968 D137 -1.07677 -0.00090 -0.03276 0.00000 -0.03276 -1.10953 D138 -3.11550 -0.00120 -0.01069 0.00000 -0.01069 -3.12619 D139 1.01718 0.00019 -0.00455 0.00000 -0.00455 1.01264 D140 -1.05788 0.00011 -0.00447 0.00000 -0.00447 -1.06235 D141 -2.80643 0.00031 -0.00715 0.00000 -0.00715 -2.81357 D142 0.35364 -0.00022 -0.01487 0.00000 -0.01487 0.33877 D143 1.38040 0.00037 -0.00074 0.00000 -0.00074 1.37967 D144 -1.74271 -0.00016 -0.00846 0.00000 -0.00846 -1.75117 D145 -0.62348 -0.00029 -0.00771 0.00000 -0.00771 -0.63119 D146 2.53658 -0.00082 -0.01543 0.00000 -0.01543 2.52116 D147 -3.11502 0.00001 0.00724 0.00000 0.00724 -3.10777 D148 0.00887 0.00053 0.01461 0.00000 0.01461 0.02347 Item Value Threshold Converged? Maximum Force 0.020257 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 0.659161 0.001800 NO RMS Displacement 0.179743 0.001200 NO Predicted change in Energy=-1.103493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166992 -3.210861 -0.393922 2 6 0 -0.338655 -4.183198 0.786614 3 1 0 -0.064541 -3.709713 1.736146 4 1 0 -1.376842 -4.519068 0.861495 5 1 0 0.302929 -5.060711 0.647612 6 6 0 -0.500973 -3.898029 -1.732870 7 1 0 -0.329940 -3.229061 -2.584304 8 1 0 0.122824 -4.788689 -1.869715 9 1 0 -1.551725 -4.204759 -1.751124 10 6 0 -1.032236 -1.971418 -0.213692 11 6 0 -0.516549 -0.658720 -0.286984 12 6 0 -1.455845 0.382953 -0.078513 13 7 0 -2.737762 0.120432 0.211948 14 6 0 -3.118798 -1.160243 0.223874 15 7 0 -2.329510 -2.215011 0.016539 16 7 0 -4.464827 -1.424549 0.514103 17 6 0 -4.881887 -2.827789 0.667682 18 1 0 -4.227854 -3.297079 1.404169 19 1 0 -5.911544 -2.841368 1.019252 20 1 0 -4.804970 -3.383241 -0.272587 21 16 0 -5.680961 -0.316231 -0.048111 22 6 0 -5.574320 1.046264 1.121271 23 1 0 -6.355862 1.753213 0.832001 24 1 0 -5.762165 0.654802 2.122191 25 1 0 -4.583125 1.487869 1.035655 26 8 0 -5.335127 0.169038 -1.382835 27 8 0 -6.951379 -1.008437 0.183398 28 6 0 -1.125179 1.835456 -0.151018 29 6 0 -1.599045 2.698927 0.848490 30 6 0 -1.350504 4.068540 0.793458 31 6 0 -0.637118 4.571130 -0.288396 32 6 0 -0.166553 3.748759 -1.305711 33 6 0 -0.408847 2.380088 -1.227137 34 1 0 -0.045541 1.732545 -2.017437 35 1 0 0.379329 4.181508 -2.137069 36 9 0 -0.396614 5.896251 -0.354541 37 1 0 -1.699871 4.743655 1.567647 38 1 0 -2.158976 2.286854 1.682030 39 6 0 0.926689 -0.433192 -0.539855 40 6 0 1.744667 0.325049 0.198438 41 6 0 3.210890 0.504899 -0.085201 42 6 0 4.059201 -0.030346 1.084690 43 6 0 5.578915 0.026976 0.892948 44 6 0 6.079932 -0.958536 -0.180159 45 6 0 7.580412 -0.898012 -0.358299 46 8 0 7.980842 -1.429084 -1.531000 47 1 0 8.956053 -1.374771 -1.543334 48 8 0 8.369627 -0.440162 0.448437 49 1 0 5.826319 -1.981869 0.129309 50 1 0 5.605403 -0.794732 -1.153785 51 8 0 6.155914 -0.267316 2.152365 52 1 0 7.120768 -0.213804 2.021100 53 1 0 5.871866 1.047152 0.581135 54 1 0 3.823555 0.553975 1.981628 55 1 0 3.774426 -1.069355 1.293758 56 8 0 3.407300 1.908523 -0.288632 57 1 0 4.359489 2.073679 -0.370796 58 1 0 3.458398 -0.047902 -1.007658 59 1 0 1.369635 0.868343 1.064314 60 1 0 1.349650 -0.955824 -1.398968 61 1 0 0.881260 -2.896992 -0.418261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687773 0.0544955 0.0438142 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4772027143 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002154 -0.001102 -0.006110 Ang= -0.75 deg. 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(RB3LYP) = -1968.75634621 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008706 -0.000003763 -0.000007339 2 6 -0.000001984 -0.000001713 0.000002530 3 1 -0.000001811 -0.000001281 0.000001474 4 1 -0.000000560 0.000003023 -0.000005723 5 1 -0.000000201 0.000002589 0.000001717 6 6 -0.000001154 0.000008896 0.000005942 7 1 0.000002143 -0.000002329 0.000001133 8 1 0.000000418 0.000003698 -0.000000476 9 1 0.000001769 0.000003285 0.000000918 10 6 -0.000008331 0.000001569 -0.000004228 11 6 -0.000000524 0.000007251 -0.000000627 12 6 0.000000991 -0.000000797 -0.000000693 13 7 -0.000002341 0.000001676 -0.000000996 14 6 -0.000001607 -0.000009687 -0.000003607 15 7 -0.000003284 0.000005143 0.000005625 16 7 0.000008443 0.000004342 0.000000022 17 6 -0.000001775 0.000005377 0.000000823 18 1 0.000000843 0.000000652 -0.000000369 19 1 0.000001794 0.000000453 -0.000001838 20 1 -0.000000359 -0.000000683 -0.000001079 21 16 0.000010785 -0.000005823 0.000021006 22 6 0.000001329 0.000003917 -0.000002217 23 1 0.000000758 -0.000001271 -0.000001945 24 1 0.000000233 -0.000001854 -0.000001997 25 1 0.000001085 -0.000002157 -0.000000631 26 8 -0.000000803 0.000005727 -0.000007614 27 8 -0.000003512 -0.000001068 -0.000016077 28 6 0.000002562 -0.000004617 -0.000000834 29 6 0.000000566 -0.000001832 -0.000000283 30 6 0.000001091 -0.000002055 0.000000372 31 6 0.000000014 -0.000003744 -0.000001207 32 6 -0.000000617 -0.000000474 -0.000001092 33 6 -0.000001862 0.000000608 -0.000001400 34 1 0.000001148 -0.000000959 0.000000524 35 1 0.000001437 -0.000001362 -0.000002323 36 9 0.000000321 -0.000002099 -0.000002465 37 1 0.000000090 -0.000002405 -0.000001320 38 1 0.000000395 -0.000001091 -0.000001218 39 6 0.000005531 -0.000004805 -0.000012034 40 6 -0.000001817 0.000003707 0.000013042 41 6 -0.000000440 0.000003170 -0.000004978 42 6 -0.000001211 -0.000003937 0.000003822 43 6 -0.000003327 -0.000003658 -0.000000106 44 6 -0.000002640 0.000001811 0.000002483 45 6 -0.000002550 -0.000001057 0.000005056 46 8 -0.000002968 0.000001045 0.000003397 47 1 -0.000000314 0.000001727 0.000001010 48 8 -0.000002570 -0.000002153 0.000000097 49 1 0.000000112 -0.000001188 0.000000740 50 1 -0.000000008 0.000001491 -0.000000111 51 8 0.000000833 0.000006414 0.000002661 52 1 -0.000002240 0.000004496 0.000003942 53 1 0.000000225 -0.000003890 0.000001077 54 1 -0.000000693 -0.000000619 0.000000749 55 1 0.000000309 0.000001301 0.000002092 56 8 -0.000002238 -0.000002616 0.000003651 57 1 -0.000000553 -0.000000784 0.000000448 58 1 -0.000001705 -0.000000992 0.000000233 59 1 0.000000049 -0.000001218 -0.000001252 60 1 -0.000000805 -0.000000331 -0.000007144 61 1 0.000002825 -0.000003055 0.000008636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021006 RMS 0.000003901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024844 RMS 0.000003293 Search for a local minimum. Step number 64 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 61 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 ITU= -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00017 0.00035 0.00175 0.00181 Eigenvalues --- 0.00249 0.00257 0.00272 0.00343 0.00415 Eigenvalues --- 0.00490 0.00498 0.00542 0.00770 0.00864 Eigenvalues --- 0.00950 0.01112 0.01275 0.01443 0.01540 Eigenvalues --- 0.01571 0.01677 0.01752 0.01764 0.01765 Eigenvalues --- 0.01769 0.01774 0.01789 0.01844 0.01931 Eigenvalues --- 0.01981 0.02326 0.02538 0.02996 0.03244 Eigenvalues --- 0.03383 0.03509 0.03729 0.04014 0.04339 Eigenvalues --- 0.04480 0.04635 0.04686 0.04920 0.05030 Eigenvalues --- 0.05126 0.05213 0.05362 0.05408 0.05438 Eigenvalues --- 0.05491 0.05604 0.06062 0.06387 0.06411 Eigenvalues --- 0.07058 0.07346 0.07495 0.07603 0.08701 Eigenvalues --- 0.09012 0.09401 0.10082 0.11808 0.12788 Eigenvalues --- 0.12919 0.14182 0.15022 0.15179 0.15447 Eigenvalues --- 0.15644 0.15774 0.15869 0.15896 0.15967 Eigenvalues --- 0.15979 0.16000 0.16001 0.16006 0.16031 Eigenvalues --- 0.16051 0.16082 0.16132 0.16364 0.16511 Eigenvalues --- 0.16615 0.16913 0.17371 0.17817 0.17958 Eigenvalues --- 0.18473 0.18616 0.19243 0.20544 0.21133 Eigenvalues --- 0.21830 0.22085 0.22655 0.22970 0.23133 Eigenvalues --- 0.23738 0.24161 0.24332 0.24438 0.25031 Eigenvalues --- 0.25072 0.25514 0.25676 0.25901 0.26139 Eigenvalues --- 0.26260 0.26938 0.26959 0.27727 0.28167 Eigenvalues --- 0.28272 0.28446 0.28649 0.28886 0.29088 Eigenvalues --- 0.29517 0.30326 0.30850 0.31054 0.31736 Eigenvalues --- 0.32804 0.32963 0.33470 0.34021 0.34350 Eigenvalues --- 0.34414 0.34645 0.34685 0.34731 0.34755 Eigenvalues --- 0.34782 0.34786 0.34793 0.34807 0.34808 Eigenvalues --- 0.34811 0.34813 0.34814 0.34816 0.34820 Eigenvalues --- 0.34830 0.34854 0.34869 0.34914 0.34961 Eigenvalues --- 0.35066 0.35537 0.35709 0.35826 0.37601 Eigenvalues --- 0.38311 0.38598 0.39397 0.39757 0.40467 Eigenvalues --- 0.41024 0.41315 0.41501 0.41890 0.42151 Eigenvalues --- 0.42616 0.43572 0.45356 0.46819 0.47688 Eigenvalues --- 0.52692 0.58331 0.60938 0.68723 0.80639 Eigenvalues --- 0.84340 4.99314 RFO step: Lambda=-1.38361306D-06 EMin= 2.48815329D-06 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.09904031 RMS(Int)= 0.00222914 Iteration 2 RMS(Cart)= 0.00646494 RMS(Int)= 0.00011964 Iteration 3 RMS(Cart)= 0.00001452 RMS(Int)= 0.00011936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00000 0.00000 0.00544 0.00544 2.91376 R2 2.91320 0.00001 0.00000 -0.00301 -0.00301 2.91018 R3 2.87670 0.00000 0.00000 -0.00005 -0.00005 2.87665 R4 2.06831 -0.00001 0.00000 -0.00113 -0.00113 2.06718 R5 2.07090 0.00000 0.00000 -0.00079 -0.00079 2.07011 R6 2.06685 0.00000 0.00000 0.00388 0.00388 2.07073 R7 2.07094 0.00000 0.00000 0.00033 0.00033 2.07126 R8 2.07157 0.00000 0.00000 0.00129 0.00129 2.07285 R9 2.07106 0.00000 0.00000 0.00094 0.00094 2.07200 R10 2.06879 0.00000 0.00000 -0.00359 -0.00359 2.06521 R11 2.66879 0.00001 0.00000 0.01482 0.01472 2.68350 R12 2.53200 0.00000 0.00000 -0.00541 -0.00547 2.52653 R13 2.67970 0.00000 0.00000 -0.00872 -0.00876 2.67094 R14 2.80148 0.00000 0.00000 -0.00631 -0.00631 2.79517 R15 2.53294 0.00000 0.00000 0.00702 0.00708 2.54002 R16 2.81839 0.00000 0.00000 0.00465 0.00465 2.82304 R17 2.52507 0.00000 0.00000 -0.00345 -0.00335 2.52172 R18 2.52014 0.00000 0.00000 0.00695 0.00699 2.52714 R19 2.64958 0.00001 0.00000 0.00527 0.00527 2.65485 R20 2.78156 0.00000 0.00000 0.00234 0.00234 2.78390 R21 3.28586 0.00000 0.00000 -0.00938 -0.00938 3.27648 R22 2.06180 0.00000 0.00000 -0.00180 -0.00180 2.06000 R23 2.05623 0.00000 0.00000 0.00031 0.00031 2.05654 R24 2.06884 0.00000 0.00000 -0.00064 -0.00064 2.06820 R25 3.39900 0.00000 0.00000 -0.00101 -0.00101 3.39799 R26 2.76222 0.00001 0.00000 0.00016 0.00016 2.76238 R27 2.76876 -0.00001 0.00000 -0.02183 -0.02183 2.74693 R28 2.06514 0.00000 0.00000 -0.00014 -0.00014 2.06500 R29 2.06177 0.00000 0.00000 0.00019 0.00019 2.06195 R30 2.05695 0.00000 0.00000 -0.00014 -0.00014 2.05681 R31 2.65178 0.00000 0.00000 -0.00630 -0.00634 2.64544 R32 2.65087 0.00000 0.00000 0.00486 0.00482 2.65569 R33 2.63252 0.00000 0.00000 0.00396 0.00396 2.63647 R34 2.05113 0.00000 0.00000 0.00003 0.00003 2.05116 R35 2.62660 0.00000 0.00000 -0.00116 -0.00112 2.62548 R36 2.05034 0.00000 0.00000 -0.00005 -0.00005 2.05029 R37 2.62710 0.00000 0.00000 0.00175 0.00180 2.62890 R38 2.54809 0.00000 0.00000 0.00471 0.00471 2.55280 R39 2.63082 0.00000 0.00000 -0.00061 -0.00060 2.63022 R40 2.04965 0.00000 0.00000 -0.00010 -0.00010 2.04954 R41 2.04918 0.00000 0.00000 -0.00105 -0.00105 2.04813 R42 2.52764 -0.00001 0.00000 -0.00273 -0.00273 2.52491 R43 2.06155 0.00000 0.00000 0.00270 0.00270 2.06425 R44 2.84252 0.00000 0.00000 0.00723 0.00723 2.84975 R45 2.05760 0.00000 0.00000 -0.00062 -0.00062 2.05698 R46 2.91212 0.00000 0.00000 0.00608 0.00608 2.91820 R47 2.70576 0.00000 0.00000 -0.00787 -0.00787 2.69789 R48 2.08537 0.00000 0.00000 0.00521 0.00521 2.09058 R49 2.89664 0.00000 0.00000 0.00744 0.00744 2.90408 R50 2.07135 0.00000 0.00000 0.00132 0.00132 2.07267 R51 2.07384 0.00000 0.00000 -0.00157 -0.00157 2.07227 R52 2.91153 0.00000 0.00000 0.00249 0.00249 2.91403 R53 2.67626 -0.00001 0.00000 -0.00738 -0.00738 2.66888 R54 2.09052 0.00000 0.00000 0.00441 0.00441 2.09493 R55 2.85770 0.00000 0.00000 0.00260 0.00260 2.86030 R56 2.07638 0.00000 0.00000 0.00033 0.00033 2.07671 R57 2.07005 0.00000 0.00000 -0.00190 -0.00190 2.06815 R58 2.54771 0.00000 0.00000 0.00102 0.00102 2.54873 R59 2.30152 0.00000 0.00000 0.00159 0.00159 2.30311 R60 1.84589 0.00000 0.00000 0.00288 0.00288 1.84876 R61 1.84288 0.00000 0.00000 0.00014 0.00014 1.84302 R62 1.83283 0.00000 0.00000 -0.00150 -0.00150 1.83134 A1 1.93955 0.00000 0.00000 -0.01972 -0.01978 1.91976 A2 1.93927 0.00000 0.00000 -0.01062 -0.01075 1.92851 A3 1.88080 -0.00001 0.00000 0.02155 0.02154 1.90235 A4 1.92050 -0.00001 0.00000 0.00280 0.00255 1.92305 A5 1.89231 0.00000 0.00000 -0.00643 -0.00632 1.88599 A6 1.88969 0.00001 0.00000 0.01377 0.01378 1.90347 A7 1.94310 0.00000 0.00000 -0.00704 -0.00704 1.93607 A8 1.93094 -0.00001 0.00000 0.00713 0.00714 1.93808 A9 1.92122 0.00000 0.00000 -0.00131 -0.00131 1.91991 A10 1.88682 0.00000 0.00000 0.00139 0.00140 1.88822 A11 1.88539 0.00000 0.00000 0.00409 0.00408 1.88946 A12 1.89495 0.00000 0.00000 -0.00426 -0.00425 1.89069 A13 1.94849 0.00000 0.00000 0.00765 0.00768 1.95617 A14 1.92558 0.00000 0.00000 -0.01017 -0.01023 1.91535 A15 1.92550 0.00000 0.00000 -0.01471 -0.01477 1.91073 A16 1.88615 0.00000 0.00000 0.00010 0.00012 1.88627 A17 1.88365 0.00000 0.00000 0.01338 0.01342 1.89707 A18 1.89286 0.00000 0.00000 0.00449 0.00434 1.89720 A19 2.14493 0.00002 0.00000 0.00294 0.00302 2.14795 A20 2.00715 -0.00002 0.00000 0.00473 0.00481 2.01196 A21 2.13110 0.00000 0.00000 -0.00757 -0.00811 2.12299 A22 2.01895 0.00000 0.00000 -0.00182 -0.00224 2.01671 A23 2.10104 0.00001 0.00000 0.00518 0.00537 2.10641 A24 2.16299 -0.00001 0.00000 -0.00318 -0.00299 2.16000 A25 2.11939 0.00000 0.00000 0.00840 0.00800 2.12739 A26 2.16688 0.00000 0.00000 -0.00523 -0.00527 2.16162 A27 1.99690 0.00000 0.00000 -0.00301 -0.00304 1.99385 A28 2.05147 0.00000 0.00000 -0.00348 -0.00360 2.04787 A29 2.19924 0.00000 0.00000 -0.00439 -0.00455 2.19469 A30 2.04460 0.00000 0.00000 -0.00138 -0.00136 2.04324 A31 2.03898 0.00000 0.00000 0.00532 0.00534 2.04432 A32 2.04424 0.00000 0.00000 0.01096 0.01054 2.05478 A33 2.06385 0.00000 0.00000 0.01294 0.01295 2.07680 A34 2.07642 0.00000 0.00000 -0.00308 -0.00308 2.07334 A35 2.02998 0.00000 0.00000 -0.00667 -0.00669 2.02330 A36 1.88665 0.00000 0.00000 -0.00232 -0.00232 1.88434 A37 1.88991 0.00000 0.00000 0.00074 0.00074 1.89065 A38 1.95429 0.00000 0.00000 0.00178 0.00178 1.95607 A39 1.92173 0.00000 0.00000 0.00143 0.00143 1.92317 A40 1.89590 0.00000 0.00000 0.00035 0.00035 1.89625 A41 1.91522 0.00000 0.00000 -0.00195 -0.00195 1.91327 A42 1.80406 0.00000 0.00000 0.00944 0.00944 1.81350 A43 1.91918 0.00000 0.00000 -0.00157 -0.00155 1.91763 A44 1.82784 0.00000 0.00000 0.00314 0.00314 1.83098 A45 1.90514 0.00000 0.00000 -0.00517 -0.00518 1.89997 A46 1.88237 0.00000 0.00000 -0.00253 -0.00256 1.87981 A47 2.10166 0.00000 0.00000 -0.00118 -0.00120 2.10046 A48 1.84994 0.00000 0.00000 0.00244 0.00244 1.85238 A49 1.89066 0.00000 0.00000 -0.00089 -0.00090 1.88977 A50 1.88617 0.00000 0.00000 -0.00330 -0.00331 1.88286 A51 1.93030 0.00000 0.00000 0.00188 0.00188 1.93218 A52 1.94761 0.00000 0.00000 0.00371 0.00371 1.95132 A53 1.95466 0.00000 0.00000 -0.00376 -0.00378 1.95088 A54 2.08263 0.00000 0.00000 0.01335 0.01291 2.09554 A55 2.12778 0.00000 0.00000 -0.02064 -0.02096 2.10682 A56 2.07139 0.00000 0.00000 0.00470 0.00425 2.07564 A57 2.11365 0.00000 0.00000 -0.00535 -0.00534 2.10831 A58 2.08012 0.00000 0.00000 0.00471 0.00470 2.08481 A59 2.08936 0.00000 0.00000 0.00069 0.00068 2.09004 A60 2.06897 0.00000 0.00000 0.00173 0.00180 2.07077 A61 2.12482 0.00000 0.00000 0.00247 0.00242 2.12724 A62 2.08939 0.00000 0.00000 -0.00422 -0.00427 2.08511 A63 2.12870 0.00000 0.00000 0.00320 0.00270 2.13140 A64 2.07725 0.00000 0.00000 -0.00244 -0.00315 2.07410 A65 2.07724 0.00000 0.00000 -0.00089 -0.00160 2.07564 A66 2.07299 0.00000 0.00000 -0.00479 -0.00471 2.06829 A67 2.08891 0.00000 0.00000 0.00160 0.00154 2.09044 A68 2.12128 0.00000 0.00000 0.00321 0.00314 2.12443 A69 2.11049 0.00000 0.00000 0.00016 0.00016 2.11064 A70 2.09247 0.00000 0.00000 -0.00367 -0.00368 2.08878 A71 2.08017 0.00000 0.00000 0.00342 0.00341 2.08358 A72 2.19869 0.00000 0.00000 0.02838 0.02837 2.22706 A73 2.02516 0.00000 0.00000 -0.00933 -0.00933 2.01583 A74 2.05913 -0.00001 0.00000 -0.01892 -0.01893 2.04020 A75 2.16494 -0.00001 0.00000 -0.00863 -0.00868 2.15626 A76 2.10733 0.00000 0.00000 0.02043 0.02039 2.12772 A77 2.01090 0.00000 0.00000 -0.01188 -0.01192 1.99898 A78 1.93040 0.00000 0.00000 -0.00675 -0.00693 1.92348 A79 1.85221 0.00000 0.00000 0.00794 0.00794 1.86015 A80 1.89268 0.00000 0.00000 -0.01199 -0.01216 1.88052 A81 1.95286 0.00000 0.00000 0.01803 0.01804 1.97090 A82 1.91467 0.00000 0.00000 -0.01287 -0.01303 1.90164 A83 1.91935 0.00000 0.00000 0.00549 0.00558 1.92493 A84 2.02397 0.00000 0.00000 0.00673 0.00670 2.03067 A85 1.89412 0.00000 0.00000 0.01330 0.01329 1.90741 A86 1.90776 0.00000 0.00000 -0.00735 -0.00732 1.90044 A87 1.87085 0.00000 0.00000 -0.00485 -0.00495 1.86589 A88 1.89284 0.00000 0.00000 -0.00612 -0.00612 1.88672 A89 1.86819 0.00000 0.00000 -0.00222 -0.00222 1.86597 A90 1.96666 0.00000 0.00000 -0.00891 -0.00891 1.95775 A91 1.85972 0.00000 0.00000 0.00345 0.00346 1.86318 A92 1.90953 0.00000 0.00000 0.01072 0.01067 1.92019 A93 1.93262 0.00000 0.00000 0.00819 0.00821 1.94083 A94 1.88330 0.00000 0.00000 -0.00988 -0.00985 1.87345 A95 1.91176 0.00000 0.00000 -0.00319 -0.00321 1.90855 A96 1.95962 0.00001 0.00000 0.00185 0.00185 1.96147 A97 1.90128 0.00000 0.00000 -0.01110 -0.01112 1.89016 A98 1.96334 0.00000 0.00000 -0.00807 -0.00809 1.95525 A99 1.87494 0.00000 0.00000 -0.00143 -0.00146 1.87348 A100 1.89562 0.00000 0.00000 0.01090 0.01090 1.90652 A101 1.86462 0.00000 0.00000 0.00840 0.00834 1.87296 A102 1.96211 0.00000 0.00000 0.00895 0.00891 1.97102 A103 2.18951 0.00000 0.00000 -0.00215 -0.00220 2.18731 A104 2.13151 0.00000 0.00000 -0.00697 -0.00702 2.12449 A105 1.86044 0.00000 0.00000 0.01029 0.01029 1.87073 A106 1.84626 -0.00001 0.00000 0.00125 0.00125 1.84752 A107 1.88982 0.00000 0.00000 0.01800 0.01800 1.90782 D1 3.10290 0.00000 0.00000 0.00836 0.00824 3.11114 D2 -1.08175 0.00000 0.00000 0.01023 0.01010 -1.07166 D3 1.01264 0.00000 0.00000 0.00864 0.00852 1.02115 D4 -1.03555 0.00000 0.00000 -0.00957 -0.00950 -1.04504 D5 1.06298 -0.00001 0.00000 -0.00770 -0.00764 1.05534 D6 -3.12581 -0.00001 0.00000 -0.00928 -0.00922 -3.13503 D7 1.03200 0.00000 0.00000 0.01429 0.01436 1.04636 D8 3.13053 0.00000 0.00000 0.01616 0.01622 -3.13644 D9 -1.05826 0.00000 0.00000 0.01457 0.01463 -1.04363 D10 -3.08837 0.00000 0.00000 -0.00714 -0.00717 -3.09555 D11 -0.99074 0.00000 0.00000 -0.00883 -0.00890 -0.99964 D12 1.10038 0.00000 0.00000 -0.01915 -0.01913 1.08125 D13 1.03931 0.00000 0.00000 0.01811 0.01808 1.05739 D14 3.13695 0.00000 0.00000 0.01642 0.01635 -3.12988 D15 -1.05512 0.00000 0.00000 0.00610 0.00613 -1.04899 D16 -1.02441 0.00000 0.00000 0.00366 0.00371 -1.02070 D17 1.07323 0.00000 0.00000 0.00198 0.00198 1.07521 D18 -3.11884 0.00000 0.00000 -0.00835 -0.00825 -3.12709 D19 2.21779 0.00000 0.00000 -0.09689 -0.09692 2.12087 D20 -0.92787 0.00000 0.00000 -0.06748 -0.06745 -0.99532 D21 -1.90973 0.00000 0.00000 -0.12745 -0.12752 -2.03725 D22 1.22779 0.00000 0.00000 -0.09804 -0.09805 1.12974 D23 0.15561 0.00000 0.00000 -0.12546 -0.12546 0.03015 D24 -2.99006 0.00000 0.00000 -0.09605 -0.09599 -3.08604 D25 -3.12784 0.00000 0.00000 -0.03719 -0.03717 3.11817 D26 -0.00739 0.00000 0.00000 -0.02796 -0.02792 -0.03531 D27 0.01810 0.00000 0.00000 -0.06869 -0.06850 -0.05040 D28 3.13856 0.00000 0.00000 -0.05945 -0.05925 3.07931 D29 3.10481 0.00000 0.00000 0.02185 0.02200 3.12680 D30 -0.04082 0.00000 0.00000 0.05103 0.05103 0.01021 D31 0.03665 0.00000 0.00000 0.03457 0.03465 0.07131 D32 -3.11072 0.00000 0.00000 0.06917 0.06926 -3.04146 D33 -3.08296 0.00000 0.00000 0.02486 0.02497 -3.05799 D34 0.05286 0.00000 0.00000 0.05945 0.05957 0.11243 D35 -2.22435 0.00000 0.00000 -0.09370 -0.09371 -2.31806 D36 0.89509 0.00000 0.00000 -0.08663 -0.08662 0.80846 D37 0.89428 0.00000 0.00000 -0.08364 -0.08365 0.81063 D38 -2.26947 0.00000 0.00000 -0.07657 -0.07656 -2.34603 D39 -0.06480 0.00000 0.00000 0.01419 0.01429 -0.05051 D40 3.08204 0.00000 0.00000 -0.01724 -0.01721 3.06483 D41 -2.34698 0.00000 0.00000 -0.01954 -0.01935 -2.36634 D42 0.85190 0.00000 0.00000 0.03377 0.03378 0.88569 D43 0.78920 0.00000 0.00000 0.01291 0.01290 0.80210 D44 -2.29510 0.00000 0.00000 0.06622 0.06603 -2.22907 D45 0.04210 0.00000 0.00000 -0.03649 -0.03660 0.00549 D46 -3.12956 0.00000 0.00000 -0.05469 -0.05474 3.09889 D47 0.01081 0.00000 0.00000 0.00382 0.00375 0.01456 D48 -3.10081 0.00000 0.00000 0.02208 0.02200 -3.07881 D49 -3.03581 0.00000 0.00000 0.00461 0.00464 -3.03117 D50 0.61611 0.00000 0.00000 -0.00017 -0.00016 0.61595 D51 0.07853 0.00000 0.00000 -0.01205 -0.01206 0.06647 D52 -2.55273 0.00000 0.00000 -0.01683 -0.01686 -2.56960 D53 0.92833 0.00000 0.00000 0.04368 0.04368 0.97201 D54 3.00993 0.00000 0.00000 0.04450 0.04449 3.05443 D55 -1.15938 0.00000 0.00000 0.04368 0.04367 -1.11571 D56 -2.71019 0.00000 0.00000 0.04917 0.04917 -2.66102 D57 -0.62859 0.00000 0.00000 0.04999 0.04999 -0.57860 D58 1.48528 0.00000 0.00000 0.04917 0.04917 1.53445 D59 -1.36120 0.00000 0.00000 0.01279 0.01279 -1.34842 D60 0.67092 0.00000 0.00000 0.01107 0.01106 0.68198 D61 2.95246 0.00000 0.00000 0.01077 0.01075 2.96321 D62 2.28105 0.00000 0.00000 0.00251 0.00253 2.28359 D63 -1.97001 0.00000 0.00000 0.00079 0.00081 -1.96920 D64 0.31153 0.00000 0.00000 0.00050 0.00050 0.31203 D65 -3.09932 0.00000 0.00000 -0.00275 -0.00275 -3.10207 D66 -1.02732 0.00000 0.00000 0.00030 0.00030 -1.02702 D67 1.09391 0.00000 0.00000 -0.00670 -0.00670 1.08721 D68 1.14184 0.00000 0.00000 -0.00348 -0.00347 1.13837 D69 -3.06935 0.00000 0.00000 -0.00042 -0.00042 -3.06977 D70 -0.94812 0.00000 0.00000 -0.00743 -0.00741 -0.95554 D71 -1.16985 0.00000 0.00000 0.00389 0.00388 -1.16597 D72 0.90215 0.00000 0.00000 0.00694 0.00693 0.90908 D73 3.02338 0.00000 0.00000 -0.00006 -0.00006 3.02331 D74 -3.10354 0.00000 0.00000 0.01972 0.02025 -3.08328 D75 0.04964 0.00000 0.00000 0.01497 0.01541 0.06505 D76 -0.01738 0.00000 0.00000 -0.03271 -0.03277 -0.05016 D77 3.13579 0.00000 0.00000 -0.03746 -0.03762 3.09818 D78 3.08764 0.00000 0.00000 -0.01827 -0.01780 3.06984 D79 -0.04215 0.00000 0.00000 -0.00950 -0.00913 -0.05128 D80 0.00298 0.00000 0.00000 0.03442 0.03445 0.03743 D81 -3.12680 0.00000 0.00000 0.04319 0.04312 -3.08368 D82 0.01741 0.00000 0.00000 0.00283 0.00295 0.02036 D83 -3.12629 0.00000 0.00000 -0.00606 -0.00604 -3.13233 D84 -3.13582 0.00000 0.00000 0.00763 0.00783 -3.12799 D85 0.00367 0.00000 0.00000 -0.00126 -0.00116 0.00251 D86 -0.00307 0.00000 0.00000 0.02673 0.02670 0.02363 D87 3.13614 0.00000 0.00000 -0.04047 -0.04045 3.09569 D88 3.14058 0.00000 0.00000 0.03543 0.03546 -3.10714 D89 -0.00340 0.00000 0.00000 -0.03177 -0.03168 -0.03508 D90 -0.01088 0.00000 0.00000 -0.02510 -0.02511 -0.03599 D91 3.13296 0.00000 0.00000 -0.03594 -0.03586 3.09710 D92 3.13310 0.00000 0.00000 0.04211 0.04209 -3.10800 D93 -0.00625 0.00000 0.00000 0.03127 0.03135 0.02510 D94 0.01082 0.00000 0.00000 -0.00624 -0.00610 0.00471 D95 3.14068 0.00000 0.00000 -0.01499 -0.01480 3.12589 D96 -3.13306 0.00000 0.00000 0.00481 0.00486 -3.12821 D97 -0.00320 0.00000 0.00000 -0.00394 -0.00383 -0.00703 D98 3.12241 0.00000 0.00000 0.00709 0.00717 3.12958 D99 -0.02518 0.00000 0.00000 -0.01072 -0.01082 -0.03601 D100 0.00336 0.00000 0.00000 -0.00023 -0.00012 0.00324 D101 3.13895 0.00000 0.00000 -0.01804 -0.01812 3.12083 D102 -2.05606 0.00000 0.00000 0.03921 0.03923 -2.01683 D103 2.10560 0.00000 0.00000 0.01632 0.01638 2.12198 D104 0.04418 0.00000 0.00000 0.01174 0.01185 0.05603 D105 1.09124 0.00000 0.00000 0.05603 0.05592 1.14715 D106 -1.03029 0.00000 0.00000 0.03314 0.03307 -0.99722 D107 -3.09171 0.00000 0.00000 0.02856 0.02854 -3.06317 D108 3.08918 0.00000 0.00000 -0.00460 -0.00459 3.08459 D109 -1.08815 0.00000 0.00000 0.00381 0.00389 -1.08427 D110 0.94364 0.00000 0.00000 0.00455 0.00458 0.94822 D111 -1.13300 0.00000 0.00000 0.01247 0.01246 -1.12055 D112 0.97285 0.00000 0.00000 0.02088 0.02093 0.99378 D113 3.00465 0.00000 0.00000 0.02162 0.02163 3.02627 D114 1.00214 0.00000 0.00000 0.02264 0.02255 1.02469 D115 3.10799 0.00000 0.00000 0.03105 0.03103 3.13902 D116 -1.14340 0.00000 0.00000 0.03179 0.03172 -1.11168 D117 3.02687 0.00000 0.00000 -0.16273 -0.16265 2.86423 D118 0.91980 0.00000 0.00000 -0.16992 -0.16995 0.74985 D119 -1.21266 0.00000 0.00000 -0.16966 -0.16971 -1.38237 D120 -1.20540 0.00000 0.00000 -0.02490 -0.02489 -1.23030 D121 2.95490 0.00000 0.00000 -0.03199 -0.03198 2.92292 D122 0.88960 0.00000 0.00000 -0.03579 -0.03584 0.85376 D123 2.95946 0.00000 0.00000 -0.04284 -0.04281 2.91665 D124 0.83658 0.00000 0.00000 -0.04993 -0.04990 0.78668 D125 -1.22873 0.00000 0.00000 -0.05374 -0.05375 -1.28248 D126 0.94794 0.00000 0.00000 -0.03470 -0.03470 0.91324 D127 -1.17494 0.00000 0.00000 -0.04179 -0.04179 -1.21673 D128 3.04294 0.00000 0.00000 -0.04560 -0.04564 2.99730 D129 -3.13798 0.00000 0.00000 0.02603 0.02604 -3.11193 D130 -1.06345 0.00000 0.00000 0.01809 0.01811 -1.04533 D131 1.00053 0.00000 0.00000 0.01634 0.01638 1.01691 D132 -1.05697 0.00000 0.00000 0.03012 0.03011 -1.02685 D133 1.01756 0.00000 0.00000 0.02219 0.02218 1.03975 D134 3.08154 0.00000 0.00000 0.02044 0.02046 3.10199 D135 1.03515 0.00000 0.00000 0.02491 0.02487 1.06002 D136 3.10968 0.00000 0.00000 0.01698 0.01694 3.12662 D137 -1.10953 0.00000 0.00000 0.01522 0.01521 -1.09431 D138 -3.12619 0.00000 0.00000 -0.01261 -0.01258 -3.13877 D139 1.01264 0.00000 0.00000 -0.00881 -0.00882 1.00382 D140 -1.06235 0.00000 0.00000 0.00035 0.00032 -1.06203 D141 -2.81357 0.00000 0.00000 0.00707 0.00706 -2.80652 D142 0.33877 0.00000 0.00000 0.02492 0.02492 0.36369 D143 1.37967 0.00000 0.00000 0.02060 0.02061 1.40027 D144 -1.75117 0.00000 0.00000 0.03845 0.03847 -1.71270 D145 -0.63119 0.00000 0.00000 0.00600 0.00600 -0.62519 D146 2.52116 0.00000 0.00000 0.02386 0.02386 2.54502 D147 -3.10777 0.00000 0.00000 0.00640 0.00639 -3.10139 D148 0.02347 0.00000 0.00000 -0.01074 -0.01072 0.01275 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.425056 0.001800 NO RMS Displacement 0.100692 0.001200 NO Predicted change in Energy=-4.608401D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.142736 -3.196009 -0.567785 2 6 0 -0.210987 -4.167513 0.627608 3 1 0 0.143021 -3.684652 1.544965 4 1 0 -1.237408 -4.511966 0.796596 5 1 0 0.419268 -5.043398 0.435357 6 6 0 -0.603377 -3.908984 -1.852730 7 1 0 -0.524331 -3.261428 -2.734561 8 1 0 0.016161 -4.796878 -2.026036 9 1 0 -1.643935 -4.224007 -1.741621 10 6 0 -1.007379 -1.970275 -0.308486 11 6 0 -0.493674 -0.646404 -0.304793 12 6 0 -1.443097 0.375218 -0.075489 13 7 0 -2.728577 0.100106 0.204717 14 6 0 -3.095413 -1.182917 0.201382 15 7 0 -2.294578 -2.223788 -0.050877 16 7 0 -4.427048 -1.468012 0.546603 17 6 0 -4.841084 -2.874100 0.694064 18 1 0 -4.183453 -3.343245 1.426018 19 1 0 -5.870198 -2.892514 1.047513 20 1 0 -4.766143 -3.425910 -0.248112 21 16 0 -5.669916 -0.358040 0.067602 22 6 0 -5.518295 0.994087 1.243214 23 1 0 -6.315929 1.699872 0.998773 24 1 0 -5.654466 0.590845 2.247922 25 1 0 -4.532705 1.438160 1.116482 26 8 0 -5.392360 0.149604 -1.274813 27 8 0 -6.917321 -1.049721 0.347861 28 6 0 -1.131279 1.834054 -0.154687 29 6 0 -1.605075 2.707069 0.831773 30 6 0 -1.382101 4.081010 0.736654 31 6 0 -0.700500 4.570069 -0.370829 32 6 0 -0.260597 3.738152 -1.395379 33 6 0 -0.477711 2.368338 -1.278225 34 1 0 -0.153955 1.708608 -2.074849 35 1 0 0.231398 4.165440 -2.262363 36 9 0 -0.529460 5.904434 -0.493706 37 1 0 -1.733937 4.772515 1.495060 38 1 0 -2.146756 2.306979 1.683044 39 6 0 0.948833 -0.395804 -0.515084 40 6 0 1.750215 0.401199 0.197520 41 6 0 3.219837 0.578144 -0.090632 42 6 0 4.062574 0.044427 1.088196 43 6 0 5.588350 0.084582 0.909109 44 6 0 6.079644 -0.944075 -0.129338 45 6 0 7.585757 -0.937135 -0.279591 46 8 0 8.001500 -1.501188 -1.432010 47 1 0 8.979674 -1.485627 -1.425039 48 8 0 8.374098 -0.505937 0.543787 49 1 0 5.789326 -1.946764 0.214199 50 1 0 5.618755 -0.789629 -1.109890 51 8 0 6.153962 -0.162083 2.179484 52 1 0 7.120313 -0.131095 2.051469 53 1 0 5.902692 1.087110 0.555411 54 1 0 3.831897 0.624251 1.990186 55 1 0 3.770667 -0.992707 1.292327 56 8 0 3.422555 1.970273 -0.333735 57 1 0 4.368749 2.171367 -0.275130 58 1 0 3.458620 -0.008451 -0.997690 59 1 0 1.377827 0.996561 1.029214 60 1 0 1.404832 -0.941090 -1.344518 61 1 0 0.894323 -2.878133 -0.709521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1671002 0.0544748 0.0437822 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3609.9954846992 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.39D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002086 -0.001344 -0.002939 Ang= 0.44 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75468228 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340383 0.002210056 0.003795818 2 6 -0.000653804 -0.001266472 -0.001997074 3 1 0.000236050 -0.000880427 0.000540244 4 1 -0.000817839 0.000598043 -0.001684866 5 1 0.000202485 -0.000386270 -0.000279712 6 6 -0.000969912 -0.000533266 -0.000476310 7 1 0.000811271 -0.000164751 0.000443759 8 1 0.000037394 0.000772140 0.000256384 9 1 -0.000711833 0.001703028 0.000859120 10 6 0.002152676 -0.002153505 -0.006911359 11 6 -0.001056315 -0.001149247 0.003651721 12 6 0.003832274 0.003410058 -0.001021116 13 7 -0.002181117 -0.001669096 -0.001672622 14 6 -0.000054299 -0.004613103 0.001176138 15 7 0.001275680 0.004031704 0.003234492 16 7 -0.001767398 0.000102840 0.000130996 17 6 -0.001415318 -0.000866752 -0.001161099 18 1 -0.000144159 -0.000999070 0.000542883 19 1 -0.000073123 -0.000523833 -0.000426898 20 1 -0.000266316 0.000289821 -0.000384142 21 16 -0.005908837 0.000984038 -0.012180487 22 6 -0.000506827 -0.001710080 0.000038448 23 1 -0.000234557 0.000016066 0.000132748 24 1 0.000345254 0.000124181 -0.000058310 25 1 0.000349682 0.000379045 -0.000326730 26 8 -0.000374210 -0.000052317 0.000133638 27 8 0.007229317 0.002911967 0.011599852 28 6 -0.002525178 0.003491393 0.002814946 29 6 0.000551042 -0.001150841 -0.002641306 30 6 -0.000144982 -0.001161968 0.000362309 31 6 0.001477367 0.005690371 0.000227896 32 6 0.000639778 -0.001217835 0.000211343 33 6 0.001257036 -0.001936568 -0.000770140 34 1 -0.000727703 -0.000524424 -0.000133724 35 1 -0.000023095 -0.000047906 -0.000001652 36 9 -0.000999069 -0.002591490 0.000577867 37 1 0.000114208 -0.000207633 0.000239397 38 1 -0.000162812 -0.000445498 -0.000070077 39 6 -0.004497871 0.002223999 0.002237796 40 6 0.000635477 -0.000737647 -0.004663343 41 6 -0.001648367 -0.001738986 0.004192901 42 6 -0.000396297 -0.000541978 -0.002662076 43 6 -0.001214965 0.003140616 -0.001673593 44 6 0.000518121 -0.001392772 -0.000334994 45 6 -0.001810894 -0.002707073 0.000077253 46 8 0.000257039 0.001598399 0.000494266 47 1 0.002130721 0.000407323 0.000364322 48 8 0.000665549 0.001166308 -0.000535995 49 1 -0.001094348 0.000298629 0.000175002 50 1 -0.000769525 0.000103809 0.000361047 51 8 0.001141898 -0.001125039 0.000795899 52 1 -0.000406934 -0.000295577 0.000499081 53 1 0.001003775 0.000513826 0.000840050 54 1 -0.000002086 0.000965185 -0.000077338 55 1 0.000473665 0.000072510 0.000385434 56 8 0.001807497 0.000565335 -0.000010690 57 1 -0.000961237 -0.001005703 0.000833523 58 1 0.000438730 -0.000304829 -0.001836226 59 1 0.000785693 0.000229461 0.001448310 60 1 0.001101243 -0.000095292 -0.000139143 61 1 0.001709924 -0.001802907 0.000456140 ------------------------------------------------------------------- Cartesian Forces: Max 0.012180487 RMS 0.002132296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013972400 RMS 0.001288671 Search for a local minimum. Step number 65 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 61 63 65 64 DE= 1.66D-03 DEPred=-4.61D-08 R=-3.61D+04 Trust test=-3.61D+04 RLast= 5.38D-01 DXMaxT set to 1.67D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 ITU= 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99960. Iteration 1 RMS(Cart)= 0.10232636 RMS(Int)= 0.00228332 Iteration 2 RMS(Cart)= 0.00641542 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000005 Iteration 4 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 2.91376 -0.00085 -0.00544 0.00000 -0.00544 2.90832 R2 2.91018 0.00218 0.00301 0.00000 0.00301 2.91320 R3 2.87665 -0.00014 0.00005 0.00000 0.00005 2.87670 R4 2.06718 -0.00067 0.00113 0.00000 0.00113 2.06831 R5 2.07011 0.00039 0.00079 0.00000 0.00079 2.07090 R6 2.07073 -0.00149 -0.00388 0.00000 -0.00388 2.06685 R7 2.07126 -0.00009 -0.00033 0.00000 -0.00033 2.07094 R8 2.07285 -0.00069 -0.00129 0.00000 -0.00129 2.07157 R9 2.07200 -0.00030 -0.00094 0.00000 -0.00094 2.07106 R10 2.06521 0.00087 0.00359 0.00000 0.00359 2.06879 R11 2.68350 -0.00300 -0.01471 0.00000 -0.01471 2.66879 R12 2.52653 0.00009 0.00547 0.00000 0.00547 2.53199 R13 2.67094 0.00221 0.00876 0.00000 0.00876 2.67969 R14 2.79517 0.00020 0.00631 0.00000 0.00631 2.80148 R15 2.54002 -0.00276 -0.00708 0.00000 -0.00708 2.53294 R16 2.82304 -0.00089 -0.00465 0.00000 -0.00465 2.81839 R17 2.52172 0.00052 0.00335 0.00000 0.00335 2.52507 R18 2.52714 -0.00362 -0.00699 0.00000 -0.00699 2.52015 R19 2.65485 -0.00298 -0.00527 0.00000 -0.00527 2.64959 R20 2.78390 -0.00080 -0.00234 0.00000 -0.00234 2.78157 R21 3.27648 0.00282 0.00938 0.00000 0.00938 3.28586 R22 2.06000 0.00105 0.00180 0.00000 0.00180 2.06180 R23 2.05654 -0.00043 -0.00031 0.00000 -0.00031 2.05623 R24 2.06820 0.00017 0.00064 0.00000 0.00064 2.06884 R25 3.39799 0.00045 0.00101 0.00000 0.00101 3.39900 R26 2.76238 0.00015 -0.00016 0.00000 -0.00016 2.76222 R27 2.74693 0.01397 0.02182 0.00000 0.02182 2.76875 R28 2.06500 -0.00014 0.00014 0.00000 0.00014 2.06514 R29 2.06195 0.00010 -0.00019 0.00000 -0.00019 2.06177 R30 2.05681 -0.00005 0.00014 0.00000 0.00014 2.05695 R31 2.64544 0.00151 0.00634 0.00000 0.00634 2.65178 R32 2.65569 -0.00137 -0.00482 0.00000 -0.00482 2.65087 R33 2.63647 -0.00114 -0.00395 0.00000 -0.00395 2.63252 R34 2.05116 0.00002 -0.00003 0.00000 -0.00003 2.05113 R35 2.62548 -0.00018 0.00112 0.00000 0.00112 2.62660 R36 2.05029 0.00002 0.00005 0.00000 0.00005 2.05034 R37 2.62890 -0.00030 -0.00180 0.00000 -0.00180 2.62710 R38 2.55280 -0.00155 -0.00470 0.00000 -0.00470 2.54809 R39 2.63022 -0.00007 0.00060 0.00000 0.00060 2.63082 R40 2.04954 -0.00001 0.00010 0.00000 0.00010 2.04965 R41 2.04813 0.00052 0.00105 0.00000 0.00105 2.04918 R42 2.52491 0.00180 0.00273 0.00000 0.00273 2.52764 R43 2.06425 -0.00110 -0.00270 0.00000 -0.00270 2.06155 R44 2.84975 -0.00103 -0.00722 0.00000 -0.00722 2.84252 R45 2.05698 0.00020 0.00062 0.00000 0.00062 2.05760 R46 2.91820 -0.00222 -0.00608 0.00000 -0.00608 2.91212 R47 2.69789 -0.00083 0.00786 0.00000 0.00786 2.70575 R48 2.09058 -0.00118 -0.00521 0.00000 -0.00521 2.08537 R49 2.90408 -0.00168 -0.00744 0.00000 -0.00744 2.89664 R50 2.07267 -0.00025 -0.00132 0.00000 -0.00132 2.07135 R51 2.07227 0.00034 0.00157 0.00000 0.00157 2.07384 R52 2.91403 0.00032 -0.00249 0.00000 -0.00249 2.91154 R53 2.66888 0.00151 0.00738 0.00000 0.00738 2.67626 R54 2.09493 -0.00070 -0.00441 0.00000 -0.00441 2.09053 R55 2.86030 -0.00131 -0.00260 0.00000 -0.00260 2.85770 R56 2.07671 -0.00005 -0.00033 0.00000 -0.00033 2.07638 R57 2.06815 0.00036 0.00190 0.00000 0.00190 2.07005 R58 2.54873 -0.00141 -0.00102 0.00000 -0.00102 2.54771 R59 2.30311 -0.00044 -0.00159 0.00000 -0.00159 2.30152 R60 1.84876 -0.00178 -0.00287 0.00000 -0.00287 1.84589 R61 1.84302 0.00019 -0.00014 0.00000 -0.00014 1.84288 R62 1.83134 0.00053 0.00149 0.00000 0.00149 1.83283 A1 1.91976 0.00219 0.01978 0.00000 0.01978 1.93954 A2 1.92851 0.00004 0.01075 0.00000 0.01075 1.93926 A3 1.90235 -0.00192 -0.02154 0.00000 -0.02154 1.88081 A4 1.92305 -0.00103 -0.00255 0.00000 -0.00255 1.92050 A5 1.88599 0.00048 0.00632 0.00000 0.00632 1.89231 A6 1.90347 0.00021 -0.01378 0.00000 -0.01378 1.88969 A7 1.93607 0.00162 0.00703 0.00000 0.00703 1.94310 A8 1.93808 -0.00211 -0.00714 0.00000 -0.00714 1.93094 A9 1.91991 0.00047 0.00131 0.00000 0.00131 1.92122 A10 1.88822 0.00010 -0.00140 0.00000 -0.00140 1.88682 A11 1.88946 -0.00085 -0.00408 0.00000 -0.00408 1.88539 A12 1.89069 0.00076 0.00425 0.00000 0.00425 1.89495 A13 1.95617 -0.00079 -0.00768 0.00000 -0.00768 1.94849 A14 1.91535 0.00091 0.01023 0.00000 0.01023 1.92558 A15 1.91073 0.00236 0.01476 0.00000 0.01476 1.92549 A16 1.88627 -0.00016 -0.00012 0.00000 -0.00012 1.88615 A17 1.89707 -0.00125 -0.01342 0.00000 -0.01342 1.88366 A18 1.89720 -0.00115 -0.00434 0.00000 -0.00434 1.89286 A19 2.14795 0.00129 -0.00302 0.00000 -0.00302 2.14493 A20 2.01196 -0.00267 -0.00481 0.00000 -0.00481 2.00715 A21 2.12299 0.00139 0.00811 0.00000 0.00811 2.13110 A22 2.01671 -0.00006 0.00224 0.00000 0.00224 2.01895 A23 2.10641 0.00026 -0.00537 0.00000 -0.00537 2.10104 A24 2.16000 -0.00020 0.00299 0.00000 0.00299 2.16299 A25 2.12739 -0.00131 -0.00800 0.00000 -0.00800 2.11940 A26 2.16162 0.00059 0.00527 0.00000 0.00527 2.16688 A27 1.99385 0.00073 0.00304 0.00000 0.00304 1.99689 A28 2.04787 0.00008 0.00360 0.00000 0.00360 2.05147 A29 2.19469 0.00173 0.00455 0.00000 0.00455 2.19924 A30 2.04324 0.00214 0.00136 0.00000 0.00136 2.04460 A31 2.04432 -0.00382 -0.00534 0.00000 -0.00534 2.03898 A32 2.05478 -0.00182 -0.01053 0.00000 -0.01053 2.04424 A33 2.07680 -0.00442 -0.01294 0.00000 -0.01294 2.06385 A34 2.07334 0.00165 0.00308 0.00000 0.00308 2.07642 A35 2.02330 0.00273 0.00668 0.00000 0.00668 2.02998 A36 1.88434 0.00081 0.00232 0.00000 0.00232 1.88665 A37 1.89065 -0.00021 -0.00074 0.00000 -0.00074 1.88991 A38 1.95607 -0.00083 -0.00178 0.00000 -0.00178 1.95429 A39 1.92317 -0.00028 -0.00143 0.00000 -0.00143 1.92173 A40 1.89625 0.00000 -0.00035 0.00000 -0.00035 1.89590 A41 1.91327 0.00050 0.00195 0.00000 0.00195 1.91522 A42 1.81350 -0.00139 -0.00943 0.00000 -0.00943 1.80407 A43 1.91763 0.00012 0.00155 0.00000 0.00155 1.91918 A44 1.83098 0.00012 -0.00314 0.00000 -0.00314 1.82784 A45 1.89997 0.00071 0.00517 0.00000 0.00517 1.90514 A46 1.87981 0.00040 0.00256 0.00000 0.00256 1.88237 A47 2.10046 -0.00020 0.00120 0.00000 0.00120 2.10166 A48 1.85238 -0.00059 -0.00244 0.00000 -0.00244 1.84994 A49 1.88977 0.00036 0.00090 0.00000 0.00090 1.89066 A50 1.88286 0.00065 0.00330 0.00000 0.00330 1.88617 A51 1.93218 -0.00006 -0.00188 0.00000 -0.00188 1.93030 A52 1.95132 -0.00024 -0.00371 0.00000 -0.00371 1.94762 A53 1.95088 -0.00010 0.00377 0.00000 0.00377 1.95466 A54 2.09554 -0.00137 -0.01290 0.00000 -0.01290 2.08263 A55 2.10682 0.00218 0.02095 0.00000 0.02095 2.12777 A56 2.07564 -0.00071 -0.00425 0.00000 -0.00425 2.07139 A57 2.10831 0.00086 0.00534 0.00000 0.00534 2.11365 A58 2.08481 -0.00053 -0.00470 0.00000 -0.00470 2.08012 A59 2.09004 -0.00033 -0.00068 0.00000 -0.00068 2.08936 A60 2.07077 -0.00041 -0.00180 0.00000 -0.00180 2.06897 A61 2.12724 -0.00013 -0.00242 0.00000 -0.00242 2.12483 A62 2.08511 0.00054 0.00427 0.00000 0.00427 2.08939 A63 2.13140 -0.00033 -0.00270 0.00000 -0.00270 2.12870 A64 2.07410 0.00035 0.00314 0.00000 0.00314 2.07725 A65 2.07564 0.00011 0.00160 0.00000 0.00160 2.07724 A66 2.06829 0.00076 0.00470 0.00000 0.00470 2.07299 A67 2.09044 -0.00036 -0.00153 0.00000 -0.00153 2.08891 A68 2.12443 -0.00039 -0.00314 0.00000 -0.00314 2.12129 A69 2.11064 -0.00012 -0.00016 0.00000 -0.00016 2.11049 A70 2.08878 0.00020 0.00368 0.00000 0.00368 2.09247 A71 2.08358 -0.00008 -0.00341 0.00000 -0.00341 2.08017 A72 2.22706 -0.00383 -0.02836 0.00000 -0.02836 2.19870 A73 2.01583 0.00175 0.00933 0.00000 0.00933 2.02516 A74 2.04020 0.00207 0.01892 0.00000 0.01892 2.05912 A75 2.15626 0.00075 0.00867 0.00000 0.00867 2.16494 A76 2.12772 -0.00193 -0.02038 0.00000 -0.02038 2.10734 A77 1.99898 0.00119 0.01192 0.00000 0.01192 2.01090 A78 1.92348 0.00112 0.00692 0.00000 0.00692 1.93040 A79 1.86015 -0.00020 -0.00793 0.00000 -0.00793 1.85221 A80 1.88052 0.00034 0.01215 0.00000 0.01215 1.89268 A81 1.97090 -0.00159 -0.01803 0.00000 -0.01803 1.95287 A82 1.90164 0.00034 0.01302 0.00000 0.01302 1.91467 A83 1.92493 0.00008 -0.00558 0.00000 -0.00558 1.91935 A84 2.03067 -0.00176 -0.00670 0.00000 -0.00670 2.02397 A85 1.90741 -0.00013 -0.01329 0.00000 -0.01329 1.89412 A86 1.90044 0.00040 0.00731 0.00000 0.00731 1.90775 A87 1.86589 0.00101 0.00495 0.00000 0.00495 1.87084 A88 1.88672 0.00081 0.00612 0.00000 0.00612 1.89284 A89 1.86597 -0.00022 0.00222 0.00000 0.00222 1.86819 A90 1.95775 0.00098 0.00891 0.00000 0.00891 1.96666 A91 1.86318 -0.00052 -0.00345 0.00000 -0.00345 1.85973 A92 1.92019 -0.00093 -0.01066 0.00000 -0.01066 1.90953 A93 1.94083 -0.00059 -0.00821 0.00000 -0.00821 1.93262 A94 1.87345 0.00023 0.00984 0.00000 0.00984 1.88330 A95 1.90855 0.00082 0.00321 0.00000 0.00321 1.91176 A96 1.96147 -0.00001 -0.00185 0.00000 -0.00185 1.95962 A97 1.89016 0.00079 0.01112 0.00000 0.01112 1.90128 A98 1.95525 0.00053 0.00809 0.00000 0.00809 1.96334 A99 1.87348 -0.00015 0.00145 0.00000 0.00145 1.87494 A100 1.90652 -0.00077 -0.01090 0.00000 -0.01090 1.89562 A101 1.87296 -0.00041 -0.00834 0.00000 -0.00834 1.86462 A102 1.97102 -0.00265 -0.00890 0.00000 -0.00890 1.96212 A103 2.18731 0.00051 0.00220 0.00000 0.00220 2.18951 A104 2.12449 0.00216 0.00702 0.00000 0.00702 2.13151 A105 1.87073 -0.00240 -0.01029 0.00000 -0.01029 1.86044 A106 1.84752 0.00015 -0.00125 0.00000 -0.00125 1.84626 A107 1.90782 -0.00275 -0.01800 0.00000 -0.01800 1.88982 D1 3.11114 0.00032 -0.00824 0.00000 -0.00824 3.10291 D2 -1.07166 0.00013 -0.01009 0.00000 -0.01009 -1.08175 D3 1.02115 0.00004 -0.00851 0.00000 -0.00851 1.01264 D4 -1.04504 0.00051 0.00949 0.00000 0.00949 -1.03555 D5 1.05534 0.00032 0.00763 0.00000 0.00763 1.06298 D6 -3.13503 0.00023 0.00922 0.00000 0.00922 -3.12582 D7 1.04636 -0.00041 -0.01435 0.00000 -0.01435 1.03201 D8 -3.13644 -0.00060 -0.01621 0.00000 -0.01621 3.13053 D9 -1.04363 -0.00069 -0.01463 0.00000 -0.01463 -1.05826 D10 -3.09555 0.00041 0.00717 0.00000 0.00717 -3.08838 D11 -0.99964 0.00031 0.00890 0.00000 0.00890 -0.99074 D12 1.08125 0.00089 0.01912 0.00000 0.01912 1.10037 D13 1.05739 -0.00041 -0.01807 0.00000 -0.01807 1.03932 D14 -3.12988 -0.00051 -0.01635 0.00000 -0.01635 3.13696 D15 -1.04899 0.00007 -0.00612 0.00000 -0.00612 -1.05512 D16 -1.02070 -0.00036 -0.00370 0.00000 -0.00370 -1.02441 D17 1.07521 -0.00046 -0.00198 0.00000 -0.00198 1.07323 D18 -3.12709 0.00012 0.00825 0.00000 0.00825 -3.11884 D19 2.12087 -0.00117 0.09688 0.00000 0.09688 2.21775 D20 -0.99532 -0.00164 0.06742 0.00000 0.06742 -0.92790 D21 -2.03725 0.00092 0.12747 0.00000 0.12747 -1.90978 D22 1.12974 0.00045 0.09801 0.00000 0.09801 1.22775 D23 0.03015 0.00103 0.12541 0.00000 0.12541 0.15556 D24 -3.08604 0.00056 0.09595 0.00000 0.09595 -2.99010 D25 3.11817 0.00060 0.03716 0.00000 0.03716 -3.12786 D26 -0.03531 0.00026 0.02791 0.00000 0.02791 -0.00740 D27 -0.05040 0.00104 0.06848 0.00000 0.06848 0.01808 D28 3.07931 0.00070 0.05923 0.00000 0.05923 3.13853 D29 3.12680 -0.00068 -0.02199 0.00000 -0.02199 3.10482 D30 0.01021 -0.00114 -0.05101 0.00000 -0.05101 -0.04080 D31 0.07131 -0.00032 -0.03464 0.00000 -0.03464 0.03667 D32 -3.04146 -0.00108 -0.06923 0.00000 -0.06923 -3.11069 D33 -3.05799 0.00003 -0.02496 0.00000 -0.02496 -3.08295 D34 0.11243 -0.00073 -0.05955 0.00000 -0.05955 0.05288 D35 -2.31806 0.00045 0.09367 0.00000 0.09367 -2.22439 D36 0.80846 0.00022 0.08659 0.00000 0.08659 0.89505 D37 0.81063 0.00008 0.08362 0.00000 0.08362 0.89424 D38 -2.34603 -0.00014 0.07653 0.00000 0.07653 -2.26950 D39 -0.05051 -0.00030 -0.01429 0.00000 -0.01429 -0.06480 D40 3.06483 0.00040 0.01720 0.00000 0.01720 3.08203 D41 -2.36634 0.00088 0.01934 0.00000 0.01934 -2.34699 D42 0.88569 -0.00024 -0.03377 0.00000 -0.03377 0.85192 D43 0.80210 0.00019 -0.01290 0.00000 -0.01290 0.78920 D44 -2.22907 -0.00092 -0.06601 0.00000 -0.06601 -2.29507 D45 0.00549 0.00026 0.03659 0.00000 0.03659 0.04208 D46 3.09889 0.00125 0.05472 0.00000 0.05472 -3.12958 D47 0.01456 0.00052 -0.00375 0.00000 -0.00375 0.01081 D48 -3.07881 -0.00062 -0.02199 0.00000 -0.02199 -3.10080 D49 -3.03117 -0.00005 -0.00464 0.00000 -0.00464 -3.03581 D50 0.61595 -0.00076 0.00016 0.00000 0.00016 0.61611 D51 0.06647 0.00100 0.01206 0.00000 0.01206 0.07852 D52 -2.56960 0.00028 0.01686 0.00000 0.01686 -2.55274 D53 0.97201 -0.00041 -0.04366 0.00000 -0.04366 0.92835 D54 3.05443 -0.00040 -0.04448 0.00000 -0.04448 3.00995 D55 -1.11571 -0.00044 -0.04366 0.00000 -0.04366 -1.15937 D56 -2.66102 0.00006 -0.04915 0.00000 -0.04915 -2.71017 D57 -0.57860 0.00006 -0.04997 0.00000 -0.04997 -0.62857 D58 1.53445 0.00003 -0.04915 0.00000 -0.04915 1.48530 D59 -1.34842 -0.00080 -0.01278 0.00000 -0.01278 -1.36120 D60 0.68198 -0.00065 -0.01106 0.00000 -0.01106 0.67092 D61 2.96321 -0.00073 -0.01075 0.00000 -0.01075 2.95246 D62 2.28359 0.00053 -0.00253 0.00000 -0.00253 2.28106 D63 -1.96920 0.00067 -0.00081 0.00000 -0.00081 -1.97001 D64 0.31203 0.00059 -0.00050 0.00000 -0.00050 0.31153 D65 -3.10207 0.00003 0.00275 0.00000 0.00275 -3.09932 D66 -1.02702 -0.00018 -0.00030 0.00000 -0.00030 -1.02732 D67 1.08721 0.00029 0.00670 0.00000 0.00670 1.09390 D68 1.13837 0.00027 0.00347 0.00000 0.00347 1.14184 D69 -3.06977 0.00007 0.00042 0.00000 0.00042 -3.06935 D70 -0.95554 0.00053 0.00741 0.00000 0.00741 -0.94813 D71 -1.16597 -0.00029 -0.00388 0.00000 -0.00388 -1.16985 D72 0.90908 -0.00049 -0.00693 0.00000 -0.00693 0.90215 D73 3.02331 -0.00003 0.00006 0.00000 0.00006 3.02338 D74 -3.08328 -0.00041 -0.02025 0.00000 -0.02025 -3.10353 D75 0.06505 -0.00028 -0.01541 0.00000 -0.01541 0.04964 D76 -0.05016 0.00087 0.03276 0.00000 0.03276 -0.01739 D77 3.09818 0.00100 0.03760 0.00000 0.03760 3.13578 D78 3.06984 0.00015 0.01779 0.00000 0.01779 3.08763 D79 -0.05128 -0.00002 0.00912 0.00000 0.00912 -0.04215 D80 0.03743 -0.00091 -0.03443 0.00000 -0.03443 0.00300 D81 -3.08368 -0.00108 -0.04310 0.00000 -0.04310 -3.12678 D82 0.02036 -0.00005 -0.00295 0.00000 -0.00295 0.01741 D83 -3.13233 0.00021 0.00604 0.00000 0.00604 -3.12629 D84 -3.12799 -0.00018 -0.00783 0.00000 -0.00783 -3.13582 D85 0.00251 0.00007 0.00116 0.00000 0.00116 0.00367 D86 0.02363 -0.00080 -0.02669 0.00000 -0.02669 -0.00306 D87 3.09569 0.00144 0.04043 0.00000 0.04043 3.13612 D88 -3.10714 -0.00105 -0.03545 0.00000 -0.03545 3.14059 D89 -0.03508 0.00119 0.03167 0.00000 0.03167 -0.00341 D90 -0.03599 0.00077 0.02510 0.00000 0.02510 -0.01089 D91 3.09710 0.00105 0.03584 0.00000 0.03584 3.13294 D92 -3.10800 -0.00148 -0.04208 0.00000 -0.04208 3.13311 D93 0.02510 -0.00120 -0.03134 0.00000 -0.03134 -0.00624 D94 0.00471 0.00007 0.00610 0.00000 0.00610 0.01081 D95 3.12589 0.00024 0.01479 0.00000 0.01479 3.14068 D96 -3.12821 -0.00021 -0.00486 0.00000 -0.00486 -3.13306 D97 -0.00703 -0.00004 0.00383 0.00000 0.00383 -0.00320 D98 3.12958 -0.00038 -0.00717 0.00000 -0.00717 3.12242 D99 -0.03601 0.00010 0.01082 0.00000 0.01082 -0.02519 D100 0.00324 -0.00015 0.00012 0.00000 0.00012 0.00336 D101 3.12083 0.00033 0.01811 0.00000 0.01811 3.13894 D102 -2.01683 -0.00073 -0.03921 0.00000 -0.03921 -2.05604 D103 2.12198 0.00067 -0.01638 0.00000 -0.01638 2.10561 D104 0.05603 0.00051 -0.01185 0.00000 -0.01185 0.04418 D105 1.14715 -0.00114 -0.05590 0.00000 -0.05590 1.09126 D106 -0.99722 0.00026 -0.03306 0.00000 -0.03306 -1.03028 D107 -3.06317 0.00010 -0.02853 0.00000 -0.02853 -3.09170 D108 3.08459 0.00060 0.00459 0.00000 0.00459 3.08918 D109 -1.08427 0.00058 -0.00389 0.00000 -0.00389 -1.08815 D110 0.94822 0.00047 -0.00458 0.00000 -0.00458 0.94365 D111 -1.12055 0.00007 -0.01245 0.00000 -0.01245 -1.13300 D112 0.99378 0.00005 -0.02092 0.00000 -0.02092 0.97286 D113 3.02627 -0.00006 -0.02162 0.00000 -0.02162 3.00465 D114 1.02469 -0.00068 -0.02254 0.00000 -0.02254 1.00214 D115 3.13902 -0.00069 -0.03102 0.00000 -0.03102 3.10800 D116 -1.11168 -0.00080 -0.03171 0.00000 -0.03171 -1.14339 D117 2.86423 0.00015 0.16258 0.00000 0.16258 3.02681 D118 0.74985 -0.00014 0.16988 0.00000 0.16988 0.91973 D119 -1.38237 0.00049 0.16964 0.00000 0.16964 -1.21273 D120 -1.23030 -0.00031 0.02488 0.00000 0.02488 -1.20541 D121 2.92292 0.00017 0.03197 0.00000 0.03197 2.95489 D122 0.85376 -0.00001 0.03582 0.00000 0.03582 0.88958 D123 2.91665 0.00026 0.04279 0.00000 0.04279 2.95944 D124 0.78668 0.00074 0.04988 0.00000 0.04988 0.83656 D125 -1.28248 0.00056 0.05373 0.00000 0.05373 -1.22875 D126 0.91324 -0.00038 0.03468 0.00000 0.03468 0.94793 D127 -1.21673 0.00009 0.04177 0.00000 0.04177 -1.17496 D128 2.99730 -0.00009 0.04562 0.00000 0.04562 3.04292 D129 -3.11193 -0.00060 -0.02603 0.00000 -0.02603 -3.13796 D130 -1.04533 -0.00028 -0.01810 0.00000 -0.01810 -1.06344 D131 1.01691 0.00003 -0.01638 0.00000 -0.01638 1.00054 D132 -1.02685 -0.00100 -0.03010 0.00000 -0.03010 -1.05695 D133 1.03975 -0.00068 -0.02217 0.00000 -0.02217 1.01757 D134 3.10199 -0.00037 -0.02045 0.00000 -0.02045 3.08155 D135 1.06002 -0.00020 -0.02486 0.00000 -0.02486 1.03516 D136 3.12662 0.00012 -0.01693 0.00000 -0.01693 3.10969 D137 -1.09431 0.00043 -0.01521 0.00000 -0.01521 -1.10952 D138 -3.13877 0.00009 0.01258 0.00000 0.01258 -3.12619 D139 1.00382 -0.00043 0.00881 0.00000 0.00881 1.01263 D140 -1.06203 -0.00086 -0.00032 0.00000 -0.00032 -1.06235 D141 -2.80652 0.00061 -0.00705 0.00000 -0.00705 -2.81357 D142 0.36369 -0.00032 -0.02491 0.00000 -0.02491 0.33878 D143 1.40027 -0.00026 -0.02060 0.00000 -0.02060 1.37967 D144 -1.71270 -0.00119 -0.03845 0.00000 -0.03845 -1.75116 D145 -0.62519 0.00071 -0.00600 0.00000 -0.00600 -0.63119 D146 2.54502 -0.00022 -0.02385 0.00000 -0.02385 2.52117 D147 -3.10139 -0.00040 -0.00638 0.00000 -0.00638 -3.10777 D148 0.01275 0.00046 0.01071 0.00000 0.01071 0.02347 Item Value Threshold Converged? Maximum Force 0.013972 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.424889 0.001800 NO RMS Displacement 0.100652 0.001200 NO Predicted change in Energy=-2.288675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166984 -3.210859 -0.393991 2 6 0 -0.338608 -4.183196 0.786553 3 1 0 -0.064461 -3.709707 1.736074 4 1 0 -1.376793 -4.519067 0.861472 5 1 0 0.302970 -5.060708 0.647530 6 6 0 -0.501018 -3.898037 -1.732919 7 1 0 -0.330021 -3.229078 -2.584367 8 1 0 0.122775 -4.788697 -1.869779 9 1 0 -1.551771 -4.204769 -1.751122 10 6 0 -1.032227 -1.971420 -0.213729 11 6 0 -0.516540 -0.658717 -0.286991 12 6 0 -1.455840 0.382949 -0.078511 13 7 0 -2.737759 0.120424 0.211945 14 6 0 -3.118790 -1.160252 0.223865 15 7 0 -2.329498 -2.215015 0.016513 16 7 0 -4.464814 -1.424564 0.514116 17 6 0 -4.881874 -2.827805 0.667692 18 1 0 -4.227841 -3.297095 1.404178 19 1 0 -5.911531 -2.841385 1.019263 20 1 0 -4.804958 -3.383255 -0.272577 21 16 0 -5.680958 -0.316244 -0.048065 22 6 0 -5.574298 1.046247 1.121320 23 1 0 -6.355845 1.753196 0.832067 24 1 0 -5.762123 0.654781 2.122242 25 1 0 -4.583104 1.487851 1.035687 26 8 0 -5.335150 0.169033 -1.382793 27 8 0 -6.951368 -1.008448 0.183464 28 6 0 -1.125180 1.835454 -0.151019 29 6 0 -1.599046 2.698930 0.848483 30 6 0 -1.350513 4.068545 0.793434 31 6 0 -0.637139 4.571129 -0.288430 32 6 0 -0.166587 3.748753 -1.305748 33 6 0 -0.408872 2.380082 -1.227158 34 1 0 -0.045582 1.732533 -2.017461 35 1 0 0.379275 4.181500 -2.137120 36 9 0 -0.396661 5.896254 -0.354599 37 1 0 -1.699880 4.743667 1.567617 38 1 0 -2.158970 2.286862 1.682030 39 6 0 0.926698 -0.433179 -0.539844 40 6 0 1.744669 0.325079 0.198439 41 6 0 3.210894 0.504928 -0.085202 42 6 0 4.059203 -0.030316 1.084692 43 6 0 5.578919 0.026999 0.892955 44 6 0 6.079932 -0.958531 -0.180139 45 6 0 7.580415 -0.898028 -0.358268 46 8 0 7.980851 -1.429114 -1.530961 47 1 0 8.956064 -1.374816 -1.543287 48 8 0 8.369631 -0.440188 0.448474 49 1 0 5.826305 -1.981856 0.129344 50 1 0 5.605408 -0.794731 -1.153767 51 8 0 6.155913 -0.267274 2.152376 52 1 0 7.120768 -0.213770 2.021112 53 1 0 5.871879 1.047168 0.581125 54 1 0 3.823559 0.554003 1.981632 55 1 0 3.774425 -1.069325 1.293759 56 8 0 3.407306 1.908547 -0.288650 57 1 0 4.359497 2.073715 -0.370757 58 1 0 3.458398 -0.047887 -1.007654 59 1 0 1.369638 0.868394 1.064301 60 1 0 1.349672 -0.955821 -1.398946 61 1 0 0.881267 -2.896990 -0.418377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687767 0.0544955 0.0438142 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4760880373 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002085 0.001343 0.002938 Ang= -0.44 deg. 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(RB3LYP) = -1968.75634621 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009142 -0.000002845 -0.000005850 2 6 -0.000002172 -0.000002242 0.000001731 3 1 -0.000001707 -0.000001622 0.000001711 4 1 -0.000000885 0.000003228 -0.000006418 5 1 -0.000000110 0.000002437 0.000001603 6 6 -0.000001495 0.000008645 0.000005743 7 1 0.000002483 -0.000002365 0.000001348 8 1 0.000000424 0.000004004 -0.000000389 9 1 0.000001398 0.000003976 0.000001214 10 6 -0.000007462 0.000000842 -0.000007152 11 6 -0.000000834 0.000006704 0.000000975 12 6 0.000002500 0.000000540 -0.000001160 13 7 -0.000003234 0.000000990 -0.000001673 14 6 -0.000001589 -0.000011546 -0.000003121 15 7 -0.000002867 0.000006745 0.000006998 16 7 0.000007724 0.000004356 0.000000077 17 6 -0.000002339 0.000005004 0.000000325 18 1 0.000000777 0.000000240 -0.000000158 19 1 0.000001770 0.000000241 -0.000002024 20 1 -0.000000466 -0.000000565 -0.000001231 21 16 0.000008548 -0.000005508 0.000016227 22 6 0.000001146 0.000003220 -0.000002188 23 1 0.000000663 -0.000001269 -0.000001892 24 1 0.000000367 -0.000001797 -0.000002017 25 1 0.000001218 -0.000002001 -0.000000765 26 8 -0.000000950 0.000005694 -0.000007556 27 8 -0.000000815 0.000000201 -0.000011543 28 6 0.000001506 -0.000003166 0.000000196 29 6 0.000000754 -0.000002326 -0.000001297 30 6 0.000001014 -0.000002511 0.000000505 31 6 0.000000584 -0.000001442 -0.000001236 32 6 -0.000000332 -0.000000957 -0.000000996 33 6 -0.000001280 -0.000000167 -0.000001646 34 1 0.000000859 -0.000001185 0.000000474 35 1 0.000001428 -0.000001383 -0.000002321 36 9 -0.000000080 -0.000003148 -0.000002114 37 1 0.000000133 -0.000002485 -0.000001219 38 1 0.000000332 -0.000001271 -0.000001238 39 6 0.000003698 -0.000003868 -0.000011161 40 6 -0.000001539 0.000003375 0.000011101 41 6 -0.000001272 0.000002593 -0.000003412 42 6 -0.000001320 -0.000004155 0.000002747 43 6 -0.000003750 -0.000002431 -0.000000697 44 6 -0.000002452 0.000001260 0.000002349 45 6 -0.000003325 -0.000002111 0.000005034 46 8 -0.000002821 0.000001670 0.000003607 47 1 0.000000547 0.000001860 0.000001193 48 8 -0.000002274 -0.000001691 -0.000000096 49 1 -0.000000320 -0.000001052 0.000000786 50 1 -0.000000317 0.000001544 0.000000024 51 8 0.000001263 0.000005999 0.000002991 52 1 -0.000002426 0.000004388 0.000004124 53 1 0.000000607 -0.000003731 0.000001379 54 1 -0.000000698 -0.000000231 0.000000716 55 1 0.000000492 0.000001321 0.000002248 56 8 -0.000001277 -0.000002481 0.000003751 57 1 -0.000001025 -0.000001114 0.000000828 58 1 -0.000001532 -0.000001145 -0.000000447 59 1 0.000000332 -0.000001128 -0.000000645 60 1 -0.000000376 -0.000000349 -0.000007235 61 1 0.000003630 -0.000003790 0.000008891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016227 RMS 0.000003597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025427 RMS 0.000003281 Search for a local minimum. Step number 66 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 61 63 65 64 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 ITU= -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.71368 0.00007 0.00017 0.00090 0.00162 Eigenvalues --- 0.00246 0.00254 0.00265 0.00288 0.00365 Eigenvalues --- 0.00475 0.00497 0.00506 0.00578 0.00783 Eigenvalues --- 0.00900 0.01042 0.01174 0.01425 0.01500 Eigenvalues --- 0.01572 0.01670 0.01749 0.01763 0.01765 Eigenvalues --- 0.01769 0.01775 0.01789 0.01808 0.01849 Eigenvalues --- 0.01961 0.02041 0.02324 0.02598 0.03184 Eigenvalues --- 0.03249 0.03396 0.03669 0.03921 0.04171 Eigenvalues --- 0.04392 0.04597 0.04639 0.04853 0.04981 Eigenvalues --- 0.05016 0.05188 0.05226 0.05401 0.05448 Eigenvalues --- 0.05467 0.05489 0.05608 0.06105 0.06410 Eigenvalues --- 0.07041 0.07262 0.07356 0.07519 0.07589 Eigenvalues --- 0.08820 0.09122 0.09613 0.10055 0.12099 Eigenvalues --- 0.12801 0.13771 0.14307 0.15094 0.15347 Eigenvalues --- 0.15452 0.15625 0.15671 0.15876 0.15916 Eigenvalues --- 0.15969 0.15999 0.16000 0.16003 0.16010 Eigenvalues --- 0.16030 0.16073 0.16089 0.16232 0.16417 Eigenvalues --- 0.16465 0.16752 0.17105 0.17365 0.17805 Eigenvalues --- 0.17913 0.18535 0.18746 0.19067 0.20131 Eigenvalues --- 0.21136 0.21834 0.22114 0.22721 0.22971 Eigenvalues --- 0.23319 0.23701 0.24184 0.24311 0.24414 Eigenvalues --- 0.25003 0.25055 0.25505 0.25584 0.25915 Eigenvalues --- 0.26184 0.26274 0.26798 0.26958 0.27781 Eigenvalues --- 0.28224 0.28277 0.28444 0.28669 0.28901 Eigenvalues --- 0.29151 0.29605 0.30302 0.30681 0.31337 Eigenvalues --- 0.31628 0.32852 0.33076 0.33616 0.34038 Eigenvalues --- 0.34381 0.34518 0.34666 0.34737 0.34744 Eigenvalues --- 0.34755 0.34778 0.34797 0.34802 0.34808 Eigenvalues --- 0.34811 0.34812 0.34813 0.34816 0.34821 Eigenvalues --- 0.34824 0.34860 0.34868 0.34874 0.34922 Eigenvalues --- 0.34964 0.35021 0.35403 0.35686 0.35919 Eigenvalues --- 0.37954 0.38308 0.38524 0.39408 0.39786 Eigenvalues --- 0.40581 0.41014 0.41468 0.41522 0.41833 Eigenvalues --- 0.42174 0.42505 0.43575 0.46227 0.47312 Eigenvalues --- 0.49177 0.52611 0.58282 0.60358 0.68838 Eigenvalues --- 0.79691 0.82380 RFO step: Lambda=-1.71367820D+00 EMin=-1.71367820D+00 I= 1 Eig= -1.71D+00 Dot1= 3.07D-06 I= 1 Stepn= 4.19D-01 RXN= 4.19D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.07D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.19D-01 in eigenvector direction(s). Step.Grad= 1.68D-07. Quartic linear search produced a step of -0.92233. Maximum step size ( 0.167) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.15085871 RMS(Int)= 0.00279037 Iteration 2 RMS(Cart)= 0.00890100 RMS(Int)= 0.00015828 Iteration 3 RMS(Cart)= 0.00002399 RMS(Int)= 0.00015812 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00000 0.00000 -0.02999 -0.02999 2.87833 R2 2.91320 0.00001 0.00000 0.10246 0.10247 3.01566 R3 2.87670 0.00000 0.00000 -0.00876 -0.00876 2.86794 R4 2.06831 -0.00001 0.00000 -0.03013 -0.03013 2.03818 R5 2.07090 0.00000 0.00000 0.00115 0.00115 2.07205 R6 2.06685 0.00000 0.00000 -0.03300 -0.03300 2.03385 R7 2.07094 0.00000 0.00000 -0.00495 -0.00495 2.06599 R8 2.07157 0.00000 0.00000 -0.01553 -0.01553 2.05603 R9 2.07106 0.00000 0.00000 -0.00360 -0.00360 2.06746 R10 2.06879 0.00000 0.00000 0.01634 0.01634 2.08514 R11 2.66879 0.00001 -0.00001 -0.02456 -0.02458 2.64422 R12 2.53199 0.00000 0.00000 0.01295 0.01294 2.54494 R13 2.67969 0.00000 0.00000 0.03392 0.03392 2.71361 R14 2.80148 0.00000 0.00000 0.04143 0.04143 2.84291 R15 2.53294 0.00000 0.00000 -0.08887 -0.08884 2.44410 R16 2.81839 0.00000 0.00000 -0.00763 -0.00763 2.81076 R17 2.52507 0.00000 0.00000 -0.01858 -0.01856 2.50651 R18 2.52015 0.00000 0.00000 -0.04711 -0.04712 2.47303 R19 2.64959 0.00001 0.00000 0.08397 0.08396 2.73355 R20 2.78157 0.00000 0.00000 0.01129 0.01129 2.79285 R21 3.28586 0.00000 0.00000 0.01523 0.01523 3.30109 R22 2.06180 0.00000 0.00000 0.01114 0.01114 2.07294 R23 2.05623 0.00000 0.00000 0.01551 0.01551 2.07173 R24 2.06884 0.00000 0.00000 -0.00728 -0.00728 2.06155 R25 3.39900 0.00000 0.00000 0.00645 0.00645 3.40545 R26 2.76222 0.00001 0.00000 -0.01146 -0.01146 2.75076 R27 2.76875 -0.00001 0.00001 0.18026 0.18027 2.94902 R28 2.06514 0.00000 0.00000 -0.01017 -0.01017 2.05497 R29 2.06177 0.00000 0.00000 0.00864 0.00864 2.07041 R30 2.05695 0.00000 0.00000 -0.00116 -0.00116 2.05580 R31 2.65178 0.00000 0.00000 -0.00130 -0.00131 2.65047 R32 2.65087 0.00000 0.00000 -0.00195 -0.00196 2.64891 R33 2.63252 0.00000 0.00000 0.00032 0.00032 2.63284 R34 2.05113 0.00000 0.00000 0.00181 0.00181 2.05294 R35 2.62660 0.00000 0.00000 -0.01395 -0.01394 2.61266 R36 2.05034 0.00000 0.00000 0.00029 0.00029 2.05063 R37 2.62710 0.00000 0.00000 0.00848 0.00849 2.63559 R38 2.54809 0.00000 0.00000 -0.02137 -0.02138 2.52672 R39 2.63082 0.00000 0.00000 -0.00534 -0.00534 2.62548 R40 2.04965 0.00000 0.00000 -0.00187 -0.00187 2.04777 R41 2.04918 0.00000 0.00000 0.00174 0.00174 2.05092 R42 2.52764 -0.00001 0.00000 0.08796 0.08796 2.61560 R43 2.06155 0.00000 0.00000 0.00322 0.00322 2.06477 R44 2.84252 0.00000 0.00000 -0.01608 -0.01608 2.82644 R45 2.05760 0.00000 0.00000 -0.00035 -0.00035 2.05725 R46 2.91212 0.00000 0.00000 -0.01506 -0.01506 2.89706 R47 2.70575 0.00000 0.00000 -0.01065 -0.01065 2.69510 R48 2.08537 0.00000 0.00000 -0.00087 -0.00087 2.08450 R49 2.89664 0.00000 0.00000 0.00137 0.00136 2.89800 R50 2.07135 0.00000 0.00000 0.00293 0.00293 2.07428 R51 2.07384 0.00000 0.00000 -0.00064 -0.00064 2.07320 R52 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-0.00919 -0.00935 0.82720 D125 -1.22875 0.00000 0.00002 0.00658 0.00665 -1.22210 D126 0.94793 0.00000 0.00001 -0.01436 -0.01417 0.93376 D127 -1.17496 0.00000 0.00002 -0.00642 -0.00656 -1.18152 D128 3.04292 0.00000 0.00002 0.00935 0.00944 3.05236 D129 -3.13796 0.00000 -0.00001 0.00711 0.00707 -3.13089 D130 -1.06344 0.00000 -0.00001 0.01436 0.01442 -1.04902 D131 1.00054 0.00000 -0.00001 0.01104 0.01103 1.01156 D132 -1.05695 0.00000 -0.00001 -0.02048 -0.02066 -1.07762 D133 1.01757 0.00000 -0.00001 -0.01323 -0.01331 1.00426 D134 3.08155 0.00000 -0.00001 -0.01655 -0.01671 3.06484 D135 1.03516 0.00000 -0.00001 -0.01573 -0.01566 1.01951 D136 3.10969 0.00000 -0.00001 -0.00847 -0.00830 3.10139 D137 -1.10952 0.00000 -0.00001 -0.01179 -0.01170 -1.12122 D138 -3.12619 0.00000 0.00000 -0.02937 -0.02953 3.12746 D139 1.01263 0.00000 0.00000 0.00535 0.00532 1.01796 D140 -1.06235 0.00000 0.00000 -0.02214 -0.02195 -1.08430 D141 -2.81357 0.00000 0.00000 -0.00479 -0.00474 -2.81831 D142 0.33878 0.00000 -0.00001 0.01261 0.01250 0.35129 D143 1.37967 0.00000 -0.00001 -0.02879 -0.02869 1.35099 D144 -1.75116 0.00000 -0.00001 -0.01140 -0.01145 -1.76260 D145 -0.63119 0.00000 0.00000 -0.01455 -0.01450 -0.64568 D146 2.52117 0.00000 -0.00001 0.00284 0.00274 2.52391 D147 -3.10777 0.00000 0.00000 -0.00674 -0.00653 -3.11430 D148 0.02347 0.00000 0.00000 -0.02381 -0.02402 -0.00056 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.710209 0.001800 NO RMS Displacement 0.153643 0.001200 NO Predicted change in Energy=-1.502587D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.115538 -3.214236 -0.562117 2 6 0 -0.284546 -4.200086 0.586583 3 1 0 0.048009 -3.797288 1.550656 4 1 0 -1.323372 -4.464272 0.683529 5 1 0 0.298773 -5.099211 0.370804 6 6 0 -0.576699 -3.852918 -1.949942 7 1 0 -0.396476 -3.162061 -2.770913 8 1 0 -0.031887 -4.777251 -2.163819 9 1 0 -1.651969 -4.099903 -1.967222 10 6 0 -0.902074 -1.933461 -0.351819 11 6 0 -0.430605 -0.616814 -0.397465 12 6 0 -1.422045 0.387553 -0.132246 13 7 0 -2.636364 0.075484 0.185277 14 6 0 -2.978838 -1.205903 0.193201 15 7 0 -2.189768 -2.214764 -0.075464 16 7 0 -4.336722 -1.529893 0.572195 17 6 0 -4.697021 -2.956317 0.712667 18 1 0 -3.995261 -3.451055 1.395362 19 1 0 -5.710941 -3.020269 1.124713 20 1 0 -4.644872 -3.443060 -0.262261 21 16 0 -5.611317 -0.433491 0.098021 22 6 0 -5.458341 0.881008 1.321216 23 1 0 -6.279363 1.553850 1.085135 24 1 0 -5.573792 0.458566 2.325500 25 1 0 -4.489577 1.362230 1.205443 26 8 0 -5.380425 0.064477 -1.250164 27 8 0 -6.919820 -1.232035 0.390377 28 6 0 -1.201724 1.856200 -0.215145 29 6 0 -1.736650 2.674176 0.790819 30 6 0 -1.617193 4.061444 0.742549 31 6 0 -0.969698 4.624867 -0.341323 32 6 0 -0.454117 3.849617 -1.379751 33 6 0 -0.571113 2.467074 -1.307865 34 1 0 -0.171509 1.859669 -2.113630 35 1 0 0.025214 4.335622 -2.221359 36 9 0 -0.874113 5.956579 -0.413395 37 1 0 -2.019295 4.696269 1.525399 38 1 0 -2.248237 2.206257 1.627194 39 6 0 1.019517 -0.318520 -0.664661 40 6 0 1.831055 0.431150 0.169111 41 6 0 3.289135 0.648906 -0.083214 42 6 0 4.091787 0.022008 1.062654 43 6 0 5.620766 0.074394 0.956449 44 6 0 6.132992 -0.862064 -0.160808 45 6 0 7.627770 -0.847467 -0.283697 46 8 0 8.014160 -1.328818 -1.475310 47 1 0 8.984856 -1.311510 -1.470359 48 8 0 8.383106 -0.483775 0.577794 49 1 0 5.839228 -1.897512 0.049921 50 1 0 5.699257 -0.610792 -1.135788 51 8 0 6.117743 -0.326457 2.258790 52 1 0 7.095934 -0.314209 2.214608 53 1 0 5.961410 1.108120 0.749512 54 1 0 3.822584 0.538734 1.992912 55 1 0 3.785035 -1.025257 1.175539 56 8 0 3.499380 2.055858 -0.184652 57 1 0 4.449372 2.236869 -0.225634 58 1 0 3.566619 0.170553 -1.037647 59 1 0 1.438613 0.895599 1.072126 60 1 0 1.476810 -0.762115 -1.552324 61 1 0 0.938831 -2.993364 -0.615112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1639966 0.0544293 0.0436815 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3599.2111006773 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.31D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.006386 -0.001687 -0.010922 Ang= -1.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.006387 -0.001687 -0.010921 Ang= -1.46 deg. 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(RB3LYP) = -1968.73280651 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014020265 0.018883511 0.005094018 2 6 -0.001559455 -0.003853943 -0.000411622 3 1 -0.001467566 0.000780699 -0.002125033 4 1 0.006904400 0.002994470 0.009630322 5 1 0.000094705 -0.001812362 0.001691738 6 6 0.010667268 -0.010794575 -0.003104721 7 1 -0.002435036 0.002430289 -0.004197929 8 1 -0.000556805 -0.003430549 -0.001201212 9 1 0.001542009 -0.006064072 -0.005809462 10 6 0.004288405 -0.004218561 0.013172773 11 6 -0.008466454 -0.002557722 -0.012751533 12 6 -0.033504104 -0.011861177 -0.024661932 13 7 0.034900081 0.016082506 0.021865561 14 6 0.026640505 0.011591697 0.023748418 15 7 -0.003936946 -0.001432387 0.004352145 16 7 -0.010333228 -0.006869420 -0.016427909 17 6 0.002266951 0.002199958 -0.002033606 18 1 -0.000092796 0.003465861 -0.003863279 19 1 -0.005098836 0.000547842 -0.003161867 20 1 -0.000551190 -0.000491018 0.005353597 21 16 0.035224215 -0.001889223 0.077124701 22 6 0.001749969 0.001345401 0.002577853 23 1 0.004038992 0.001359991 -0.003470093 24 1 -0.002700972 0.003399677 0.001328243 25 1 -0.002102216 0.001571027 0.000311057 26 8 -0.002695272 0.004521718 -0.007913705 27 8 -0.036588997 -0.016321601 -0.067522223 28 6 -0.001213416 -0.001416082 -0.005903814 29 6 0.001582580 -0.001919283 0.000545783 30 6 0.002590345 -0.003460101 0.004927359 31 6 -0.006701754 0.003057006 0.005385193 32 6 0.002878047 -0.000041852 -0.002684562 33 6 -0.002595436 -0.002931438 0.000803193 34 1 0.000228827 -0.000352655 0.000138877 35 1 -0.000477541 0.000464111 -0.000449003 36 9 0.000736702 0.002310519 -0.009280669 37 1 -0.000231165 0.000085677 -0.000123791 38 1 -0.000373777 -0.000206616 -0.001039847 39 6 0.019493202 -0.023938055 -0.026925012 40 6 -0.008650315 0.032224320 0.035177156 41 6 -0.006999183 -0.001010872 -0.001469756 42 6 0.003618932 -0.006695288 -0.003044469 43 6 0.002216304 -0.014029968 0.004800806 44 6 0.006912653 0.002322412 -0.002778139 45 6 0.005912562 0.016899495 0.015085337 46 8 -0.005889975 -0.000245683 -0.001818510 47 1 -0.006006243 -0.002856300 -0.001714741 48 8 -0.002375231 -0.019498292 -0.015858040 49 1 0.002489307 -0.000467710 0.001000715 50 1 0.000822882 -0.000176111 -0.000134137 51 8 -0.006969512 0.013253101 -0.000442551 52 1 0.000900046 0.007024786 0.001613218 53 1 -0.000765323 0.000128734 0.003095961 54 1 -0.000150345 0.000321684 0.000983559 55 1 -0.000248301 -0.001154466 -0.000476716 56 8 0.005054472 0.003306848 -0.002298643 57 1 -0.001546222 -0.001734148 0.000607437 58 1 0.000278368 0.000310388 0.001813012 59 1 0.000357303 0.001420718 0.001350065 60 1 0.002647980 -0.000000972 0.001114612 61 1 -0.009734135 -0.000571944 -0.009594182 ------------------------------------------------------------------- Cartesian Forces: Max 0.077124701 RMS 0.012243679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078363364 RMS 0.007468417 Search for a local minimum. Step number 67 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 61 63 65 67 64 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99994. Iteration 1 RMS(Cart)= 0.15273578 RMS(Int)= 0.00287650 Iteration 2 RMS(Cart)= 0.00856610 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000001 Iteration 4 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 2.87833 0.00816 0.02999 0.00000 0.02999 2.90832 R2 3.01566 -0.02424 -0.10246 0.00000 -0.10246 2.91320 R3 2.86794 0.00281 0.00876 0.00000 0.00876 2.87670 R4 2.03818 0.01220 0.03013 0.00000 0.03013 2.06831 R5 2.07205 -0.00025 -0.00115 0.00000 -0.00115 2.07090 R6 2.03385 0.01187 0.03300 0.00000 0.03300 2.06685 R7 2.06599 0.00161 0.00495 0.00000 0.00495 2.07094 R8 2.05603 0.00524 0.01553 0.00000 0.01553 2.07156 R9 2.06746 0.00131 0.00360 0.00000 0.00360 2.07106 R10 2.08514 -0.00608 -0.01634 0.00000 -0.01634 2.06880 R11 2.64422 0.00183 0.02457 0.00000 0.02457 2.66879 R12 2.54494 0.00892 -0.01294 0.00000 -0.01294 2.53200 R13 2.71361 -0.00744 -0.03391 0.00000 -0.03391 2.67970 R14 2.84291 -0.01567 -0.04143 0.00000 -0.04143 2.80148 R15 2.44410 0.04661 0.08883 0.00000 0.08883 2.53293 R16 2.81076 0.00539 0.00763 0.00000 0.00763 2.81839 R17 2.50651 0.01228 0.01856 0.00000 0.01856 2.52507 R18 2.47303 0.01695 0.04712 0.00000 0.04712 2.52014 R19 2.73355 -0.02535 -0.08396 0.00000 -0.08396 2.64959 R20 2.79285 -0.00477 -0.01129 0.00000 -0.01129 2.78156 R21 3.30109 -0.00712 -0.01523 0.00000 -0.01523 3.28586 R22 2.07294 -0.00375 -0.01114 0.00000 -0.01114 2.06180 R23 2.07173 -0.00561 -0.01551 0.00000 -0.01551 2.05623 R24 2.06155 0.00239 0.00728 0.00000 0.00728 2.06884 R25 3.40545 -0.00211 -0.00645 0.00000 -0.00645 3.39900 R26 2.75076 0.00754 0.01146 0.00000 0.01146 2.76222 R27 2.94902 -0.07836 -0.18025 0.00000 -0.18025 2.76877 R28 2.05497 0.00394 0.01017 0.00000 0.01017 2.06513 R29 2.07041 -0.00358 -0.00864 0.00000 -0.00864 2.06177 R30 2.05580 0.00035 0.00116 0.00000 0.00116 2.05695 R31 2.65047 0.00040 0.00132 0.00000 0.00132 2.65178 R32 2.64891 0.00144 0.00196 0.00000 0.00196 2.65087 R33 2.63284 0.00030 -0.00032 0.00000 -0.00032 2.63252 R34 2.05294 -0.00077 -0.00181 0.00000 -0.00181 2.05113 R35 2.61266 0.00717 0.01394 0.00000 0.01394 2.62660 R36 2.05063 -0.00017 -0.00029 0.00000 -0.00029 2.05034 R37 2.63559 -0.00278 -0.00849 0.00000 -0.00849 2.62710 R38 2.52672 0.00944 0.02137 0.00000 0.02137 2.54809 R39 2.62548 0.00226 0.00534 0.00000 0.00534 2.63082 R40 2.04777 0.00079 0.00187 0.00000 0.00187 2.04965 R41 2.05092 -0.00020 -0.00174 0.00000 -0.00174 2.04918 R42 2.61560 -0.04734 -0.08795 0.00000 -0.08795 2.52765 R43 2.06477 -0.00232 -0.00322 0.00000 -0.00322 2.06155 R44 2.82644 0.00435 0.01608 0.00000 0.01608 2.84252 R45 2.05725 -0.00032 0.00035 0.00000 0.00035 2.05760 R46 2.89706 0.00518 0.01506 0.00000 0.01506 2.91212 R47 2.69510 0.00260 0.01065 0.00000 0.01065 2.70575 R48 2.08450 0.00040 0.00087 0.00000 0.00087 2.08537 R49 2.89800 -0.00077 -0.00137 0.00000 -0.00137 2.89664 R50 2.07428 -0.00056 -0.00293 0.00000 -0.00293 2.07135 R51 2.07320 -0.00019 0.00064 0.00000 0.00064 2.07384 R52 2.91997 -0.00469 -0.00844 0.00000 -0.00844 2.91153 R53 2.74092 -0.02106 -0.06466 0.00000 -0.06466 2.67626 R54 2.09364 -0.00291 -0.00311 0.00000 -0.00311 2.09052 R55 2.83438 0.01095 0.02331 0.00000 0.02331 2.85770 R56 2.07255 0.00115 0.00382 0.00000 0.00382 2.07638 R57 2.07169 -0.00041 -0.00163 0.00000 -0.00163 2.07005 R58 2.53599 0.00905 0.01171 0.00000 0.01171 2.54770 R59 2.27158 0.02424 0.02994 0.00000 0.02994 2.30152 R60 1.83466 0.00639 0.01122 0.00000 0.01122 1.84588 R61 1.85054 -0.00537 -0.00766 0.00000 -0.00766 1.84288 R62 1.82916 0.00144 0.00367 0.00000 0.00367 1.83283 A1 1.94417 -0.00202 -0.00462 0.00000 -0.00462 1.93955 A2 1.96516 -0.00176 -0.02589 0.00000 -0.02589 1.93927 A3 1.85258 0.00394 0.02822 0.00000 0.02822 1.88080 A4 1.88441 0.00404 0.03609 0.00000 0.03609 1.92050 A5 1.89835 -0.00260 -0.00604 0.00000 -0.00604 1.89231 A6 1.91838 -0.00180 -0.02869 0.00000 -0.02869 1.88969 A7 1.97324 -0.00488 -0.03014 0.00000 -0.03014 1.94310 A8 1.91124 0.00431 0.01970 0.00000 0.01970 1.93094 A9 1.90102 0.00260 0.02020 0.00000 0.02020 1.92122 A10 1.87939 0.00050 0.00743 0.00000 0.00743 1.88682 A11 1.89002 0.00008 -0.00464 0.00000 -0.00464 1.88539 A12 1.90805 -0.00271 -0.01310 0.00000 -0.01310 1.89495 A13 1.93287 0.00052 0.01561 0.00000 0.01561 1.94849 A14 1.94361 -0.00303 -0.01803 0.00000 -0.01803 1.92558 A15 1.96581 -0.00758 -0.04031 0.00000 -0.04031 1.92550 A16 1.88228 0.00164 0.00386 0.00000 0.00386 1.88615 A17 1.86684 0.00386 0.01681 0.00000 0.01681 1.88365 A18 1.86826 0.00532 0.02459 0.00000 0.02459 1.89285 A19 2.23312 -0.02338 -0.08819 0.00000 -0.08819 2.14494 A20 1.92591 0.02170 0.08123 0.00000 0.08123 2.00714 A21 2.12400 0.00170 0.00710 0.00000 0.00710 2.13110 A22 2.00366 0.00902 0.01528 0.00000 0.01528 2.01895 A23 2.11432 -0.00534 -0.01328 0.00000 -0.01328 2.10104 A24 2.16474 -0.00367 -0.00175 0.00000 -0.00175 2.16299 A25 2.12329 -0.00362 -0.00390 0.00000 -0.00390 2.11939 A26 2.18713 -0.01204 -0.02025 0.00000 -0.02025 2.16689 A27 1.97251 0.01567 0.02438 0.00000 0.02438 1.99689 A28 2.06802 -0.00722 -0.01655 0.00000 -0.01655 2.05147 A29 2.19919 -0.00101 0.00005 0.00000 0.00005 2.19924 A30 2.04915 -0.00183 -0.00455 0.00000 -0.00455 2.04460 A31 2.03435 0.00285 0.00463 0.00000 0.00463 2.03898 A32 2.04612 0.00115 -0.00188 0.00000 -0.00188 2.04424 A33 2.06000 -0.00037 0.00384 0.00000 0.00384 2.06385 A34 2.06376 0.00068 0.01266 0.00000 0.01266 2.07642 A35 2.04170 -0.00067 -0.01172 0.00000 -0.01172 2.02998 A36 1.91611 -0.00617 -0.02945 0.00000 -0.02945 1.88665 A37 1.89388 -0.00211 -0.00396 0.00000 -0.00396 1.88991 A38 1.91138 0.00835 0.04291 0.00000 0.04291 1.95429 A39 1.90862 0.00299 0.01311 0.00000 0.01311 1.92173 A40 1.90114 -0.00060 -0.00524 0.00000 -0.00524 1.89590 A41 1.93271 -0.00254 -0.01749 0.00000 -0.01749 1.91522 A42 1.78405 0.00616 0.02002 0.00000 0.02002 1.80406 A43 1.92878 0.00040 -0.00960 0.00000 -0.00960 1.91918 A44 1.81294 0.00120 0.01490 0.00000 0.01490 1.82784 A45 1.94514 -0.00624 -0.03999 0.00000 -0.03999 1.90514 A46 1.89365 -0.00502 -0.01128 0.00000 -0.01128 1.88237 A47 2.07324 0.00445 0.02842 0.00000 0.02842 2.10166 A48 1.81304 0.00680 0.03691 0.00000 0.03691 1.84994 A49 1.90921 -0.00419 -0.01854 0.00000 -0.01854 1.89066 A50 1.90289 -0.00355 -0.01672 0.00000 -0.01672 1.88617 A51 1.93693 -0.00100 -0.00663 0.00000 -0.00663 1.93030 A52 1.95577 -0.00132 -0.00815 0.00000 -0.00815 1.94761 A53 1.94115 0.00320 0.01351 0.00000 0.01351 1.95466 A54 2.07075 0.00381 0.01188 0.00000 0.01188 2.08263 A55 2.14170 -0.00424 -0.01391 0.00000 -0.01391 2.12778 A56 2.06751 0.00051 0.00388 0.00000 0.00388 2.07139 A57 2.12134 -0.00159 -0.00769 0.00000 -0.00769 2.11365 A58 2.07212 0.00130 0.00799 0.00000 0.00799 2.08012 A59 2.08969 0.00029 -0.00034 0.00000 -0.00034 2.08936 A60 2.06359 0.00144 0.00538 0.00000 0.00538 2.06897 A61 2.12438 -0.00050 0.00044 0.00000 0.00044 2.12482 A62 2.09521 -0.00094 -0.00582 0.00000 -0.00582 2.08939 A63 2.12976 -0.00120 -0.00107 0.00000 -0.00107 2.12870 A64 2.07330 0.00197 0.00395 0.00000 0.00395 2.07725 A65 2.07952 -0.00072 -0.00228 0.00000 -0.00228 2.07724 A66 2.07542 -0.00024 -0.00243 0.00000 -0.00243 2.07299 A67 2.08574 0.00006 0.00317 0.00000 0.00317 2.08891 A68 2.12202 0.00018 -0.00074 0.00000 -0.00074 2.12128 A69 2.10817 0.00112 0.00232 0.00000 0.00232 2.11049 A70 2.09498 -0.00090 -0.00251 0.00000 -0.00251 2.09247 A71 2.08003 -0.00022 0.00015 0.00000 0.00015 2.08017 A72 2.17192 0.00135 0.02677 0.00000 0.02677 2.19869 A73 2.05694 -0.00234 -0.03177 0.00000 -0.03177 2.02516 A74 2.05317 0.00100 0.00596 0.00000 0.00596 2.05913 A75 2.15174 0.00119 0.01320 0.00000 0.01320 2.16494 A76 2.11692 -0.00260 -0.00959 0.00000 -0.00959 2.10733 A77 2.01445 0.00140 -0.00355 0.00000 -0.00355 2.01090 A78 1.90156 0.00450 0.02884 0.00000 0.02884 1.93040 A79 1.87479 -0.00281 -0.02258 0.00000 -0.02258 1.85221 A80 1.90505 -0.00153 -0.01237 0.00000 -0.01237 1.89268 A81 1.95993 -0.00125 -0.00707 0.00000 -0.00707 1.95286 A82 1.91525 -0.00089 -0.00058 0.00000 -0.00058 1.91467 A83 1.90624 0.00193 0.01312 0.00000 0.01312 1.91935 A84 2.04459 -0.00369 -0.02062 0.00000 -0.02062 2.02397 A85 1.88867 0.00068 0.00545 0.00000 0.00545 1.89411 A86 1.89744 0.00211 0.01032 0.00000 0.01032 1.90776 A87 1.86203 0.00172 0.00882 0.00000 0.00882 1.87085 A88 1.89495 0.00010 -0.00211 0.00000 -0.00211 1.89284 A89 1.86878 -0.00079 -0.00059 0.00000 -0.00059 1.86819 A90 1.93894 0.00655 0.02772 0.00000 0.02772 1.96666 A91 1.84418 -0.00059 0.01554 0.00000 0.01554 1.85972 A92 1.92982 -0.00211 -0.02029 0.00000 -0.02029 1.90953 A93 1.94782 -0.00395 -0.01520 0.00000 -0.01520 1.93262 A94 1.90550 -0.00184 -0.02220 0.00000 -0.02220 1.88330 A95 1.89676 0.00187 0.01500 0.00000 0.01500 1.91176 A96 1.96461 0.00137 -0.00498 0.00000 -0.00498 1.95962 A97 1.92245 -0.00251 -0.02117 0.00000 -0.02117 1.90128 A98 1.95302 -0.00047 0.01032 0.00000 0.01032 1.96334 A99 1.86698 0.00099 0.00796 0.00000 0.00796 1.87494 A100 1.89568 -0.00005 -0.00006 0.00000 -0.00006 1.89562 A101 1.85594 0.00072 0.00867 0.00000 0.00867 1.86462 A102 1.93500 0.00695 0.02712 0.00000 0.02712 1.96211 A103 2.17785 0.00445 0.01166 0.00000 0.01166 2.18951 A104 2.16998 -0.01138 -0.03847 0.00000 -0.03847 2.13151 A105 1.85142 0.00454 0.00902 0.00000 0.00902 1.86044 A106 1.87370 -0.00906 -0.02744 0.00000 -0.02744 1.84626 A107 1.90941 -0.00351 -0.01959 0.00000 -0.01959 1.88982 D1 3.11668 -0.00196 -0.01377 0.00000 -0.01377 3.10290 D2 -1.07099 -0.00153 -0.01077 0.00000 -0.01077 -1.08175 D3 1.01479 -0.00071 -0.00215 0.00000 -0.00215 1.01264 D4 -1.04663 0.00054 0.01109 0.00000 0.01109 -1.03555 D5 1.04889 0.00097 0.01409 0.00000 0.01409 1.06298 D6 3.13466 0.00180 0.02271 0.00000 0.02271 -3.12581 D7 1.05304 -0.00012 -0.02104 0.00000 -0.02104 1.03200 D8 -3.13462 0.00032 -0.01803 0.00000 -0.01803 3.13053 D9 -1.04885 0.00114 -0.00942 0.00000 -0.00942 -1.05826 D10 -3.08275 -0.00101 -0.00562 0.00000 -0.00562 -3.08837 D11 -0.98831 -0.00061 -0.00242 0.00000 -0.00242 -0.99074 D12 1.11075 -0.00119 -0.01037 0.00000 -0.01037 1.10038 D13 1.03422 -0.00026 0.00510 0.00000 0.00510 1.03931 D14 3.12866 0.00014 0.00829 0.00000 0.00829 3.13695 D15 -1.05546 -0.00044 0.00034 0.00000 0.00034 -1.05512 D16 -1.04683 0.00104 0.02242 0.00000 0.02242 -1.02441 D17 1.04761 0.00145 0.02562 0.00000 0.02562 1.07323 D18 -3.13651 0.00087 0.01767 0.00000 0.01767 -3.11884 D19 2.21074 0.00135 0.00705 0.00000 0.00705 2.21779 D20 -0.91239 0.00044 -0.01548 0.00000 -0.01548 -0.92787 D21 -1.91891 0.00049 0.00918 0.00000 0.00918 -1.90973 D22 1.24114 -0.00042 -0.01335 0.00000 -0.01335 1.22779 D23 0.14939 -0.00129 0.00622 0.00000 0.00622 0.15561 D24 -2.97375 -0.00219 -0.01631 0.00000 -0.01631 -2.99006 D25 -3.12381 -0.00102 -0.00403 0.00000 -0.00403 -3.12784 D26 -0.01363 -0.00090 0.00624 0.00000 0.00624 -0.00739 D27 -0.00256 0.00012 0.02067 0.00000 0.02067 0.01810 D28 3.10762 0.00024 0.03093 0.00000 0.03093 3.13855 D29 3.08656 0.00039 0.01825 0.00000 0.01825 3.10481 D30 -0.03793 -0.00012 -0.00289 0.00000 -0.00289 -0.04082 D31 0.05482 -0.00042 -0.01817 0.00000 -0.01817 0.03665 D32 -3.06128 -0.00131 -0.04944 0.00000 -0.04944 -3.11071 D33 -3.05434 -0.00052 -0.02862 0.00000 -0.02862 -3.08296 D34 0.11275 -0.00142 -0.05989 0.00000 -0.05989 0.05286 D35 -2.16482 -0.00139 -0.05953 0.00000 -0.05953 -2.22435 D36 0.92385 -0.00087 -0.02877 0.00000 -0.02877 0.89509 D37 0.94237 -0.00103 -0.04809 0.00000 -0.04809 0.89428 D38 -2.25214 -0.00050 -0.01733 0.00000 -0.01733 -2.26947 D39 -0.06306 0.00049 -0.00174 0.00000 -0.00174 -0.06480 D40 3.05593 0.00094 0.02611 0.00000 0.02611 3.08204 D41 -2.39695 0.00060 0.04996 0.00000 0.04996 -2.34699 D42 0.83240 -0.00060 0.01950 0.00000 0.01950 0.85190 D43 0.76822 -0.00002 0.02097 0.00000 0.02097 0.78919 D44 -2.28561 -0.00122 -0.00949 0.00000 -0.00949 -2.29510 D45 0.01865 0.00003 0.02345 0.00000 0.02345 0.04210 D46 3.12496 0.00061 0.02866 0.00000 0.02866 -3.12956 D47 0.03246 -0.00045 -0.02165 0.00000 -0.02165 0.01081 D48 -3.07412 -0.00093 -0.02669 0.00000 -0.02669 -3.10080 D49 -3.04035 -0.00050 0.00454 0.00000 0.00454 -3.03581 D50 0.61798 0.00043 -0.00187 0.00000 -0.00187 0.61611 D51 0.06933 -0.00005 0.00919 0.00000 0.00919 0.07853 D52 -2.55552 0.00089 0.00279 0.00000 0.00279 -2.55273 D53 0.93156 0.00110 -0.00323 0.00000 -0.00323 0.92833 D54 3.01661 -0.00016 -0.00668 0.00000 -0.00668 3.00993 D55 -1.15501 0.00048 -0.00437 0.00000 -0.00437 -1.15938 D56 -2.72026 0.00058 0.01007 0.00000 0.01007 -2.71019 D57 -0.63521 -0.00069 0.00662 0.00000 0.00662 -0.62859 D58 1.47635 -0.00005 0.00893 0.00000 0.00893 1.48528 D59 -1.37751 -0.00016 0.01631 0.00000 0.01631 -1.36120 D60 0.69447 -0.00386 -0.02355 0.00000 -0.02355 0.67092 D61 2.93656 0.00267 0.01589 0.00000 0.01589 2.95246 D62 2.27544 0.00068 0.00562 0.00000 0.00562 2.28105 D63 -1.93577 -0.00302 -0.03424 0.00000 -0.03424 -1.97001 D64 0.30633 0.00351 0.00520 0.00000 0.00520 0.31153 D65 -3.08692 -0.00036 -0.01239 0.00000 -0.01239 -3.09932 D66 -1.01784 0.00013 -0.00947 0.00000 -0.00947 -1.02732 D67 1.10832 -0.00077 -0.01442 0.00000 -0.01442 1.09391 D68 1.13589 -0.00144 0.00595 0.00000 0.00595 1.14184 D69 -3.07821 -0.00094 0.00886 0.00000 0.00886 -3.06935 D70 -0.95205 -0.00185 0.00392 0.00000 0.00392 -0.94812 D71 -1.17861 0.00188 0.00876 0.00000 0.00876 -1.16985 D72 0.89047 0.00237 0.01168 0.00000 0.01168 0.90215 D73 3.01664 0.00147 0.00673 0.00000 0.00673 3.02337 D74 -3.09190 -0.00002 -0.01164 0.00000 -0.01164 -3.10354 D75 0.05750 0.00006 -0.00787 0.00000 -0.00787 0.04964 D76 -0.03429 0.00087 0.01691 0.00000 0.01691 -0.01738 D77 3.11512 0.00096 0.02067 0.00000 0.02067 3.13579 D78 3.07677 0.00034 0.01087 0.00000 0.01087 3.08763 D79 -0.05932 0.00058 0.01717 0.00000 0.01717 -0.04215 D80 0.02278 -0.00102 -0.01979 0.00000 -0.01979 0.00298 D81 -3.11331 -0.00078 -0.01349 0.00000 -0.01349 -3.12680 D82 0.01687 -0.00002 0.00054 0.00000 0.00054 0.01741 D83 -3.12825 0.00002 0.00196 0.00000 0.00196 -3.12629 D84 -3.13261 -0.00010 -0.00321 0.00000 -0.00321 -3.13582 D85 0.00546 -0.00006 -0.00179 0.00000 -0.00179 0.00367 D86 0.01271 -0.00066 -0.01579 0.00000 -0.01579 -0.00307 D87 3.11666 0.00067 0.01947 0.00000 0.01947 3.13614 D88 -3.12541 -0.00071 -0.01719 0.00000 -0.01719 3.14058 D89 -0.02146 0.00063 0.01807 0.00000 0.01807 -0.00340 D90 -0.02374 0.00048 0.01286 0.00000 0.01286 -0.01088 D91 3.11635 0.00069 0.01661 0.00000 0.01661 3.13296 D92 -3.12756 -0.00091 -0.02253 0.00000 -0.02253 3.13310 D93 0.01253 -0.00071 -0.01878 0.00000 -0.01878 -0.00625 D94 0.00534 0.00043 0.00548 0.00000 0.00548 0.01082 D95 3.14147 0.00019 -0.00079 0.00000 -0.00079 3.14068 D96 -3.13472 0.00022 0.00166 0.00000 0.00166 -3.13306 D97 0.00142 -0.00002 -0.00461 0.00000 -0.00461 -0.00320 D98 3.08055 0.00036 0.04186 0.00000 0.04186 3.12241 D99 -0.04721 0.00015 0.02203 0.00000 0.02203 -0.02518 D100 -0.00822 -0.00008 0.01159 0.00000 0.01159 0.00336 D101 -3.13599 -0.00028 -0.00824 0.00000 -0.00824 3.13895 D102 -2.04000 -0.00045 -0.01606 0.00000 -0.01606 -2.05606 D103 2.11599 0.00012 -0.01039 0.00000 -0.01039 2.10560 D104 0.05118 0.00025 -0.00700 0.00000 -0.00700 0.04418 D105 1.08851 -0.00028 0.00273 0.00000 0.00273 1.09124 D106 -1.03869 0.00029 0.00840 0.00000 0.00840 -1.03029 D107 -3.10350 0.00041 0.01179 0.00000 0.01179 -3.09171 D108 3.08846 0.00021 0.00072 0.00000 0.00072 3.08918 D109 -1.09060 0.00050 0.00244 0.00000 0.00244 -1.08815 D110 0.93335 0.00105 0.01029 0.00000 0.01029 0.94364 D111 -1.12000 -0.00110 -0.01300 0.00000 -0.01300 -1.13300 D112 0.98412 -0.00082 -0.01127 0.00000 -0.01127 0.97285 D113 3.00807 -0.00027 -0.00343 0.00000 -0.00343 3.00465 D114 1.00362 -0.00012 -0.00148 0.00000 -0.00148 1.00214 D115 3.10774 0.00017 0.00024 0.00000 0.00024 3.10799 D116 -1.15149 0.00072 0.00809 0.00000 0.00809 -1.14340 D117 3.00597 0.00173 0.02090 0.00000 0.02090 3.02687 D118 0.91559 -0.00125 0.00421 0.00000 0.00421 0.91980 D119 -1.21317 -0.00063 0.00051 0.00000 0.00051 -1.21266 D120 -1.22262 -0.00086 0.01722 0.00000 0.01722 -1.20541 D121 2.94529 0.00060 0.00961 0.00000 0.00961 2.95490 D122 0.89598 -0.00020 -0.00639 0.00000 -0.00639 0.88960 D123 2.94248 -0.00066 0.01698 0.00000 0.01698 2.95946 D124 0.82720 0.00081 0.00937 0.00000 0.00937 0.83658 D125 -1.22210 0.00001 -0.00662 0.00000 -0.00662 -1.22873 D126 0.93376 -0.00067 0.01418 0.00000 0.01418 0.94794 D127 -1.18152 0.00080 0.00658 0.00000 0.00658 -1.17494 D128 3.05236 0.00000 -0.00942 0.00000 -0.00942 3.04294 D129 -3.13089 -0.00008 -0.00708 0.00000 -0.00708 -3.13797 D130 -1.04902 0.00036 -0.01443 0.00000 -0.01443 -1.06345 D131 1.01156 -0.00068 -0.01103 0.00000 -0.01103 1.00053 D132 -1.07762 0.00089 0.02065 0.00000 0.02065 -1.05697 D133 1.00426 0.00133 0.01330 0.00000 0.01330 1.01756 D134 3.06484 0.00030 0.01670 0.00000 0.01670 3.08154 D135 1.01951 -0.00048 0.01565 0.00000 0.01565 1.03515 D136 3.10139 -0.00004 0.00830 0.00000 0.00830 3.10968 D137 -1.12122 -0.00108 0.01169 0.00000 0.01169 -1.10953 D138 3.12746 0.00232 0.02953 0.00000 0.02953 -3.12619 D139 1.01796 -0.00304 -0.00532 0.00000 -0.00532 1.01264 D140 -1.08430 0.00048 0.02195 0.00000 0.02195 -1.06235 D141 -2.81831 -0.00044 0.00473 0.00000 0.00473 -2.81358 D142 0.35129 -0.00097 -0.01251 0.00000 -0.01251 0.33877 D143 1.35099 0.00118 0.02868 0.00000 0.02868 1.37966 D144 -1.76260 0.00065 0.01143 0.00000 0.01143 -1.75117 D145 -0.64568 -0.00013 0.01449 0.00000 0.01449 -0.63119 D146 2.52391 -0.00066 -0.00275 0.00000 -0.00275 2.52116 D147 -3.11430 0.00002 0.00652 0.00000 0.00652 -3.10777 D148 -0.00056 0.00085 0.02403 0.00000 0.02403 0.02347 Item Value Threshold Converged? Maximum Force 0.078363 0.000450 NO RMS Force 0.007468 0.000300 NO Maximum Displacement 0.710281 0.001800 NO RMS Displacement 0.153660 0.001200 NO Predicted change in Energy=-9.823339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166989 -3.210862 -0.393932 2 6 0 -0.338652 -4.183200 0.786602 3 1 0 -0.064535 -3.709719 1.736135 4 1 0 -1.376840 -4.519066 0.861485 5 1 0 0.302928 -5.060714 0.647596 6 6 0 -0.500977 -3.898028 -1.732883 7 1 0 -0.329945 -3.229058 -2.584315 8 1 0 0.122814 -4.788690 -1.869733 9 1 0 -1.551731 -4.204754 -1.751137 10 6 0 -1.032228 -1.971417 -0.213700 11 6 0 -0.516544 -0.658718 -0.286991 12 6 0 -1.455843 0.382953 -0.078516 13 7 0 -2.737757 0.120430 0.211947 14 6 0 -3.118790 -1.160246 0.223873 15 7 0 -2.329503 -2.215011 0.016534 16 7 0 -4.464820 -1.424555 0.514106 17 6 0 -4.881877 -2.827796 0.667685 18 1 0 -4.227841 -3.297088 1.404169 19 1 0 -5.911533 -2.841378 1.019259 20 1 0 -4.804962 -3.383244 -0.272586 21 16 0 -5.680957 -0.316237 -0.048102 22 6 0 -5.574314 1.046255 1.121283 23 1 0 -6.355858 1.753202 0.832016 24 1 0 -5.762155 0.654792 2.122204 25 1 0 -4.583119 1.487862 1.035665 26 8 0 -5.335130 0.169032 -1.382828 27 8 0 -6.951378 -1.008449 0.183410 28 6 0 -1.125183 1.835457 -0.151022 29 6 0 -1.599053 2.698926 0.848486 30 6 0 -1.350518 4.068540 0.793454 31 6 0 -0.637136 4.571134 -0.288400 32 6 0 -0.166569 3.748765 -1.305716 33 6 0 -0.408856 2.380093 -1.227142 34 1 0 -0.045548 1.732552 -2.017443 35 1 0 0.379309 4.181517 -2.137074 36 9 0 -0.396640 5.896255 -0.354545 37 1 0 -1.699888 4.743653 1.567644 38 1 0 -2.158981 2.286849 1.682027 39 6 0 0.926694 -0.433186 -0.539862 40 6 0 1.744672 0.325055 0.198436 41 6 0 3.210895 0.504907 -0.085201 42 6 0 4.059203 -0.030343 1.084689 43 6 0 5.578918 0.026979 0.892952 44 6 0 6.079935 -0.958531 -0.180158 45 6 0 7.580415 -0.898009 -0.358294 46 8 0 7.980844 -1.429079 -1.530996 47 1 0 8.956055 -1.374767 -1.543329 48 8 0 8.369628 -0.440164 0.448445 49 1 0 5.826319 -1.981865 0.129304 50 1 0 5.605408 -0.794722 -1.153784 51 8 0 6.155912 -0.267319 2.152371 52 1 0 7.120767 -0.213809 2.021112 53 1 0 5.871872 1.047156 0.581145 54 1 0 3.823555 0.553974 1.981629 55 1 0 3.774427 -1.069353 1.293752 56 8 0 3.407306 1.908531 -0.288626 57 1 0 4.359494 2.073688 -0.370788 58 1 0 3.458404 -0.047890 -1.007660 59 1 0 1.369639 0.868344 1.064314 60 1 0 1.349657 -0.955814 -1.398978 61 1 0 0.881263 -2.896998 -0.418273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687770 0.0544955 0.0438142 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4763163456 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.006386 0.001687 0.010921 Ang= 1.46 deg. 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(RB3LYP) = -1968.75634621 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007740 -0.000002596 -0.000006960 2 6 -0.000002059 -0.000001896 0.000002492 3 1 -0.000001891 -0.000001232 0.000001352 4 1 -0.000000223 0.000003168 -0.000005162 5 1 -0.000000194 0.000002481 0.000001808 6 6 -0.000000385 0.000008200 0.000005676 7 1 0.000002018 -0.000002187 0.000000904 8 1 0.000000410 0.000003501 -0.000000563 9 1 0.000001889 0.000002943 0.000000551 10 6 -0.000008080 0.000001325 -0.000003452 11 6 -0.000001036 0.000007076 -0.000001371 12 6 -0.000000698 -0.000001460 -0.000001823 13 7 -0.000000606 0.000002582 -0.000000011 14 6 -0.000000048 -0.000008874 -0.000002094 15 7 -0.000003487 0.000005059 0.000005847 16 7 0.000007742 0.000003816 -0.000001032 17 6 -0.000001650 0.000005508 0.000000688 18 1 0.000000827 0.000000857 -0.000000597 19 1 0.000001491 0.000000461 -0.000002027 20 1 -0.000000381 -0.000000711 -0.000000775 21 16 0.000013598 -0.000005331 0.000026808 22 6 0.000001437 0.000004022 -0.000002041 23 1 0.000000981 -0.000001193 -0.000002142 24 1 0.000000060 -0.000001660 -0.000001927 25 1 0.000000946 -0.000002071 -0.000000610 26 8 -0.000000940 0.000005948 -0.000008092 27 8 -0.000006386 -0.000002612 -0.000021336 28 6 0.000002495 -0.000004727 -0.000001140 29 6 0.000000660 -0.000001938 -0.000000242 30 6 0.000001244 -0.000002227 0.000000655 31 6 -0.000000353 -0.000003542 -0.000000910 32 6 -0.000000452 -0.000000486 -0.000001250 33 6 -0.000002008 0.000000430 -0.000001337 34 1 0.000001156 -0.000000984 0.000000535 35 1 0.000001409 -0.000001335 -0.000002350 36 9 0.000000338 -0.000002016 -0.000002986 37 1 0.000000076 -0.000002401 -0.000001327 38 1 0.000000375 -0.000001105 -0.000001272 39 6 0.000006677 -0.000006305 -0.000013908 40 6 -0.000002310 0.000005705 0.000015434 41 6 -0.000000835 0.000003103 -0.000005049 42 6 -0.000001017 -0.000004310 0.000003611 43 6 -0.000003209 -0.000004594 0.000000088 44 6 -0.000002253 0.000001925 0.000002323 45 6 -0.000002174 -0.000000217 0.000005968 46 8 -0.000003285 0.000001036 0.000003277 47 1 -0.000000651 0.000001575 0.000000899 48 8 -0.000002748 -0.000003123 -0.000000852 49 1 0.000000255 -0.000001221 0.000000792 50 1 0.000000041 0.000001481 -0.000000121 51 8 0.000000417 0.000007300 0.000002705 52 1 -0.000002167 0.000004913 0.000004082 53 1 0.000000183 -0.000003901 0.000001266 54 1 -0.000000699 -0.000000603 0.000000807 55 1 0.000000294 0.000001239 0.000002061 56 8 -0.000001949 -0.000002417 0.000003528 57 1 -0.000000644 -0.000000883 0.000000483 58 1 -0.000001686 -0.000000976 0.000000336 59 1 0.000000072 -0.000001134 -0.000001173 60 1 -0.000000650 -0.000000348 -0.000007060 61 1 0.000002323 -0.000003040 0.000008019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026808 RMS 0.000004347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023406 RMS 0.000003370 Search for a local minimum. Step number 68 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 57 59 61 63 65 67 64 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 ITU= 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00007 0.00081 0.00155 0.00245 Eigenvalues --- 0.00254 0.00267 0.00291 0.00365 0.00470 Eigenvalues --- 0.00496 0.00504 0.00579 0.00744 0.00875 Eigenvalues --- 0.01054 0.01163 0.01417 0.01504 0.01573 Eigenvalues --- 0.01671 0.01750 0.01762 0.01765 0.01769 Eigenvalues --- 0.01777 0.01792 0.01818 0.01845 0.01957 Eigenvalues --- 0.02053 0.02341 0.02517 0.03104 0.03227 Eigenvalues --- 0.03379 0.03667 0.03820 0.04167 0.04394 Eigenvalues --- 0.04483 0.04650 0.04790 0.04971 0.05061 Eigenvalues --- 0.05122 0.05178 0.05229 0.05412 0.05458 Eigenvalues --- 0.05492 0.05570 0.05771 0.06150 0.06413 Eigenvalues --- 0.07045 0.07326 0.07514 0.07527 0.08805 Eigenvalues --- 0.08947 0.09193 0.10080 0.12026 0.12720 Eigenvalues --- 0.13571 0.14326 0.15095 0.15231 0.15422 Eigenvalues --- 0.15661 0.15676 0.15824 0.15910 0.15974 Eigenvalues --- 0.15987 0.16001 0.16004 0.16011 0.16032 Eigenvalues --- 0.16046 0.16093 0.16216 0.16321 0.16436 Eigenvalues --- 0.16840 0.16958 0.17395 0.17544 0.17849 Eigenvalues --- 0.18220 0.18761 0.19196 0.20148 0.20734 Eigenvalues --- 0.21337 0.21937 0.22274 0.22976 0.23022 Eigenvalues --- 0.23695 0.24158 0.24216 0.24466 0.24774 Eigenvalues --- 0.25027 0.25068 0.25578 0.25744 0.26200 Eigenvalues --- 0.26251 0.26926 0.27137 0.27511 0.28030 Eigenvalues --- 0.28247 0.28279 0.28457 0.28681 0.28904 Eigenvalues --- 0.29217 0.30009 0.30400 0.30679 0.31561 Eigenvalues --- 0.32609 0.33061 0.33522 0.33812 0.34363 Eigenvalues --- 0.34481 0.34659 0.34708 0.34742 0.34754 Eigenvalues --- 0.34780 0.34786 0.34802 0.34804 0.34811 Eigenvalues --- 0.34812 0.34813 0.34817 0.34820 0.34825 Eigenvalues --- 0.34829 0.34865 0.34884 0.34922 0.34942 Eigenvalues --- 0.34978 0.35410 0.35674 0.35938 0.36528 Eigenvalues --- 0.38303 0.38485 0.38901 0.39765 0.40029 Eigenvalues --- 0.40860 0.41069 0.41488 0.41852 0.41898 Eigenvalues --- 0.42478 0.43569 0.44443 0.46506 0.48984 Eigenvalues --- 0.52527 0.54948 0.58812 0.62988 0.69803 Eigenvalues --- 0.81228 0.82695 RFO step: Lambda=-8.97645133D-07 EMin= 2.71328827D-05 Quartic linear search produced a step of -0.93490. Iteration 1 RMS(Cart)= 0.04862877 RMS(Int)= 0.00045072 Iteration 2 RMS(Cart)= 0.00107703 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90832 0.00000 0.00000 -0.00049 -0.00048 2.90784 R2 2.91320 0.00001 -0.00001 0.00219 0.00218 2.91539 R3 2.87670 0.00000 0.00000 -0.00107 -0.00107 2.87563 R4 2.06831 0.00000 0.00000 0.00031 0.00031 2.06862 R5 2.07090 0.00000 0.00000 -0.00011 -0.00011 2.07079 R6 2.06685 0.00000 0.00000 -0.00132 -0.00132 2.06554 R7 2.07094 0.00000 0.00000 0.00005 0.00005 2.07099 R8 2.07156 0.00000 0.00000 -0.00058 -0.00058 2.07099 R9 2.07106 0.00000 0.00000 -0.00043 -0.00043 2.07063 R10 2.06880 0.00000 0.00000 0.00034 0.00034 2.06914 R11 2.66879 0.00001 0.00000 -0.00161 -0.00160 2.66718 R12 2.53200 0.00000 0.00000 0.00071 0.00071 2.53271 R13 2.67970 0.00000 0.00000 -0.00158 -0.00157 2.67813 R14 2.80148 0.00000 0.00000 -0.00058 -0.00058 2.80090 R15 2.53293 0.00000 0.00000 0.00183 0.00184 2.53477 R16 2.81839 0.00000 0.00000 0.00019 0.00019 2.81858 R17 2.52507 0.00000 0.00000 -0.00139 -0.00140 2.52367 R18 2.52014 0.00000 0.00000 0.00114 0.00114 2.52128 R19 2.64959 0.00001 0.00000 0.00491 0.00491 2.65450 R20 2.78156 0.00000 0.00000 -0.00066 -0.00066 2.78090 R21 3.28586 0.00000 0.00000 -0.00036 -0.00036 3.28551 R22 2.06180 0.00000 0.00000 0.00069 0.00069 2.06249 R23 2.05623 0.00000 0.00000 0.00004 0.00004 2.05627 R24 2.06884 0.00000 0.00000 0.00033 0.00033 2.06917 R25 3.39900 0.00000 0.00000 -0.00008 -0.00008 3.39892 R26 2.76222 0.00001 0.00000 -0.00225 -0.00224 2.75997 R27 2.76877 -0.00002 -0.00001 -0.00302 -0.00303 2.76574 R28 2.06513 0.00000 0.00000 -0.00045 -0.00045 2.06469 R29 2.06177 0.00000 0.00000 0.00031 0.00031 2.06208 R30 2.05695 0.00000 0.00000 -0.00015 -0.00015 2.05680 R31 2.65178 0.00000 0.00000 0.00031 0.00030 2.65209 R32 2.65087 0.00000 0.00000 -0.00003 -0.00003 2.65084 R33 2.63252 0.00000 0.00000 -0.00059 -0.00059 2.63193 R34 2.05113 0.00000 0.00000 -0.00022 -0.00022 2.05091 R35 2.62660 0.00000 0.00000 0.00024 0.00024 2.62684 R36 2.05034 0.00000 0.00000 -0.00004 -0.00004 2.05030 R37 2.62710 0.00000 0.00000 -0.00040 -0.00040 2.62669 R38 2.54809 0.00000 0.00000 -0.00095 -0.00095 2.54714 R39 2.63082 0.00000 0.00000 0.00058 0.00058 2.63141 R40 2.04965 0.00000 0.00000 0.00004 0.00004 2.04968 R41 2.04918 0.00000 0.00000 0.00006 0.00006 2.04924 R42 2.52765 -0.00002 0.00000 -0.00005 -0.00005 2.52759 R43 2.06155 0.00000 0.00000 -0.00139 -0.00139 2.06016 R44 2.84252 0.00000 0.00000 -0.00065 -0.00065 2.84187 R45 2.05760 0.00000 0.00000 0.00016 0.00016 2.05776 R46 2.91212 0.00000 0.00000 0.00007 0.00007 2.91219 R47 2.70575 0.00000 0.00000 -0.00189 -0.00189 2.70386 R48 2.08537 0.00000 0.00000 0.00078 0.00078 2.08615 R49 2.89664 0.00000 0.00000 0.00027 0.00027 2.89691 R50 2.07135 0.00000 0.00000 0.00026 0.00026 2.07161 R51 2.07384 0.00000 0.00000 -0.00036 -0.00036 2.07348 R52 2.91153 0.00000 0.00000 0.00191 0.00190 2.91344 R53 2.67626 -0.00001 0.00000 0.00076 0.00076 2.67702 R54 2.09052 0.00000 0.00000 0.00097 0.00097 2.09149 R55 2.85770 0.00000 0.00000 -0.00077 -0.00077 2.85693 R56 2.07638 0.00000 0.00000 -0.00001 -0.00001 2.07637 R57 2.07005 0.00000 0.00000 -0.00003 -0.00003 2.07003 R58 2.54770 0.00000 0.00000 -0.00138 -0.00138 2.54633 R59 2.30152 0.00000 0.00000 -0.00049 -0.00048 2.30104 R60 1.84588 0.00000 0.00000 0.00009 0.00010 1.84598 R61 1.84288 0.00000 0.00000 0.00045 0.00045 1.84333 R62 1.83283 0.00000 0.00000 -0.00049 -0.00049 1.83234 A1 1.93955 0.00000 0.00000 0.00002 0.00002 1.93957 A2 1.93927 0.00000 0.00000 0.00161 0.00161 1.94088 A3 1.88080 -0.00001 0.00000 -0.00393 -0.00393 1.87687 A4 1.92050 -0.00001 0.00000 -0.00382 -0.00382 1.91668 A5 1.89231 0.00000 0.00000 0.00226 0.00226 1.89457 A6 1.88969 0.00000 0.00000 0.00402 0.00402 1.89371 A7 1.94310 0.00000 0.00000 0.00234 0.00234 1.94544 A8 1.93094 -0.00001 0.00000 -0.00329 -0.00329 1.92764 A9 1.92122 0.00000 0.00000 -0.00099 -0.00100 1.92022 A10 1.88682 0.00000 0.00000 0.00084 0.00084 1.88766 A11 1.88539 0.00000 0.00000 0.00101 0.00100 1.88639 A12 1.89495 0.00000 0.00000 0.00019 0.00019 1.89514 A13 1.94849 0.00000 0.00000 -0.00135 -0.00135 1.94713 A14 1.92558 0.00000 0.00000 0.00108 0.00108 1.92667 A15 1.92550 0.00000 0.00000 -0.00056 -0.00056 1.92494 A16 1.88615 0.00000 0.00000 -0.00134 -0.00134 1.88480 A17 1.88365 0.00000 0.00000 0.00075 0.00075 1.88440 A18 1.89285 0.00000 0.00000 0.00148 0.00148 1.89434 A19 2.14494 0.00002 0.00000 -0.00036 -0.00040 2.14454 A20 2.00714 -0.00002 0.00000 -0.00055 -0.00058 2.00656 A21 2.13110 0.00000 0.00000 0.00096 0.00095 2.13205 A22 2.01895 0.00000 0.00000 -0.00046 -0.00048 2.01846 A23 2.10104 0.00001 0.00000 -0.00166 -0.00171 2.09933 A24 2.16299 -0.00001 0.00000 0.00180 0.00175 2.16474 A25 2.11939 0.00000 0.00000 0.00072 0.00072 2.12012 A26 2.16689 -0.00001 0.00000 -0.00071 -0.00072 2.16616 A27 1.99689 0.00000 0.00000 0.00002 0.00001 1.99691 A28 2.05147 0.00000 0.00000 0.00015 0.00015 2.05162 A29 2.19924 0.00000 0.00000 -0.00070 -0.00072 2.19852 A30 2.04460 0.00000 0.00000 0.00193 0.00193 2.04653 A31 2.03898 0.00000 0.00000 -0.00106 -0.00107 2.03791 A32 2.04424 0.00000 0.00000 -0.00015 -0.00015 2.04409 A33 2.06385 0.00000 0.00000 -0.00554 -0.00559 2.05826 A34 2.07642 0.00000 0.00000 -0.00165 -0.00171 2.07471 A35 2.02998 0.00000 0.00000 -0.00119 -0.00125 2.02873 A36 1.88665 0.00000 0.00000 0.00101 0.00101 1.88767 A37 1.88991 0.00000 0.00000 -0.00165 -0.00165 1.88826 A38 1.95429 0.00000 0.00000 0.00026 0.00026 1.95455 A39 1.92173 0.00000 0.00000 -0.00024 -0.00024 1.92149 A40 1.89590 0.00000 0.00000 -0.00099 -0.00099 1.89491 A41 1.91522 0.00000 0.00000 0.00160 0.00160 1.91682 A42 1.80406 0.00000 0.00000 -0.00007 -0.00007 1.80399 A43 1.91918 0.00000 0.00000 -0.00099 -0.00099 1.91819 A44 1.82784 0.00000 0.00000 0.00101 0.00101 1.82885 A45 1.90514 0.00000 0.00000 -0.00048 -0.00049 1.90466 A46 1.88237 0.00000 0.00000 0.00098 0.00098 1.88335 A47 2.10166 0.00000 0.00000 -0.00035 -0.00035 2.10131 A48 1.84994 0.00000 0.00000 -0.00048 -0.00048 1.84946 A49 1.89066 0.00000 0.00000 0.00084 0.00084 1.89151 A50 1.88617 0.00000 0.00000 -0.00011 -0.00011 1.88606 A51 1.93030 0.00000 0.00000 0.00089 0.00089 1.93119 A52 1.94761 0.00000 0.00000 0.00067 0.00067 1.94828 A53 1.95466 0.00000 0.00000 -0.00174 -0.00174 1.95292 A54 2.08263 0.00000 0.00000 0.00158 0.00157 2.08420 A55 2.12778 0.00000 0.00000 -0.00181 -0.00182 2.12596 A56 2.07139 0.00000 0.00000 0.00063 0.00062 2.07201 A57 2.11365 0.00000 0.00000 -0.00059 -0.00059 2.11306 A58 2.08012 0.00000 0.00000 0.00073 0.00073 2.08085 A59 2.08936 0.00000 0.00000 -0.00014 -0.00014 2.08922 A60 2.06897 0.00000 0.00000 0.00010 0.00010 2.06907 A61 2.12482 0.00000 0.00000 0.00021 0.00021 2.12503 A62 2.08939 0.00000 0.00000 -0.00030 -0.00031 2.08908 A63 2.12870 0.00000 0.00000 0.00072 0.00071 2.12940 A64 2.07725 0.00000 0.00000 -0.00036 -0.00039 2.07686 A65 2.07724 0.00000 0.00000 -0.00034 -0.00037 2.07687 A66 2.07299 0.00000 0.00000 -0.00069 -0.00068 2.07231 A67 2.08891 0.00000 0.00000 -0.00018 -0.00018 2.08873 A68 2.12128 0.00000 0.00000 0.00086 0.00086 2.12214 A69 2.11049 0.00000 0.00000 -0.00011 -0.00011 2.11038 A70 2.09247 0.00000 0.00000 -0.00106 -0.00106 2.09140 A71 2.08017 0.00000 0.00000 0.00119 0.00119 2.08136 A72 2.19869 0.00000 0.00000 0.00361 0.00361 2.20230 A73 2.02516 0.00000 0.00000 0.00045 0.00044 2.02561 A74 2.05913 -0.00001 0.00000 -0.00419 -0.00419 2.05494 A75 2.16494 -0.00001 0.00000 -0.00282 -0.00282 2.16212 A76 2.10733 0.00000 0.00000 0.00384 0.00384 2.11117 A77 2.01090 0.00000 0.00000 -0.00100 -0.00100 2.00990 A78 1.93040 0.00000 0.00000 -0.00249 -0.00249 1.92792 A79 1.85221 0.00000 0.00000 0.00045 0.00045 1.85266 A80 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A81 1.95286 0.00000 0.00000 0.00242 0.00242 1.95528 A82 1.91467 0.00000 0.00000 -0.00139 -0.00139 1.91328 A83 1.91935 0.00000 0.00000 0.00102 0.00102 1.92037 A84 2.02397 0.00000 0.00000 0.00158 0.00158 2.02555 A85 1.89411 0.00000 0.00000 0.00135 0.00135 1.89546 A86 1.90776 0.00000 0.00000 -0.00159 -0.00159 1.90617 A87 1.87085 0.00000 0.00000 0.00016 0.00016 1.87101 A88 1.89284 0.00000 0.00000 -0.00110 -0.00110 1.89175 A89 1.86819 0.00000 0.00000 -0.00051 -0.00051 1.86768 A90 1.96666 0.00000 0.00000 -0.00261 -0.00261 1.96405 A91 1.85972 0.00000 0.00000 -0.00010 -0.00010 1.85963 A92 1.90953 0.00000 0.00000 0.00117 0.00117 1.91070 A93 1.93262 0.00000 0.00000 0.00162 0.00162 1.93424 A94 1.88330 0.00000 0.00000 0.00064 0.00064 1.88394 A95 1.91176 0.00000 0.00000 -0.00070 -0.00070 1.91106 A96 1.95962 0.00001 0.00000 -0.00068 -0.00068 1.95894 A97 1.90128 0.00000 0.00000 -0.00131 -0.00132 1.89997 A98 1.96334 0.00000 0.00000 -0.00134 -0.00134 1.96200 A99 1.87494 0.00000 0.00000 -0.00019 -0.00019 1.87475 A100 1.89562 0.00000 0.00000 0.00128 0.00128 1.89690 A101 1.86462 0.00000 0.00000 0.00244 0.00244 1.86706 A102 1.96211 0.00000 0.00000 -0.00007 -0.00007 1.96204 A103 2.18951 0.00000 0.00000 -0.00084 -0.00084 2.18867 A104 2.13151 0.00000 0.00000 0.00095 0.00094 2.13245 A105 1.86044 0.00000 0.00000 -0.00202 -0.00202 1.85842 A106 1.84626 -0.00001 0.00000 0.00310 0.00310 1.84936 A107 1.88982 0.00000 0.00000 0.00109 0.00109 1.89090 D1 3.10290 0.00000 0.00000 0.00062 0.00062 3.10353 D2 -1.08175 0.00000 0.00000 0.00102 0.00102 -1.08074 D3 1.01264 0.00000 0.00000 -0.00149 -0.00149 1.01115 D4 -1.03555 0.00000 0.00000 -0.00313 -0.00313 -1.03868 D5 1.06298 -0.00001 0.00000 -0.00274 -0.00274 1.06024 D6 -3.12581 -0.00001 0.00000 -0.00524 -0.00524 -3.13105 D7 1.03200 0.00000 0.00000 0.00027 0.00027 1.03227 D8 3.13053 0.00000 0.00000 0.00067 0.00067 3.13119 D9 -1.05826 0.00000 0.00000 -0.00184 -0.00184 -1.06010 D10 -3.08837 0.00000 0.00000 0.01783 0.01783 -3.07054 D11 -0.99074 0.00000 0.00000 0.01597 0.01598 -0.97476 D12 1.10038 0.00000 0.00000 0.01815 0.01815 1.11853 D13 1.03931 0.00000 0.00000 0.01845 0.01845 1.05776 D14 3.13695 0.00000 0.00000 0.01660 0.01659 -3.12964 D15 -1.05512 0.00000 0.00000 0.01877 0.01877 -1.03635 D16 -1.02441 0.00000 0.00000 0.01444 0.01445 -1.00996 D17 1.07323 0.00000 0.00000 0.01259 0.01259 1.08581 D18 -3.11884 0.00000 0.00000 0.01477 0.01477 -3.10408 D19 2.21779 0.00000 0.00000 -0.01695 -0.01694 2.20084 D20 -0.92787 0.00000 0.00000 -0.00501 -0.00502 -0.93289 D21 -1.90973 0.00000 0.00000 -0.01850 -0.01849 -1.92822 D22 1.22779 0.00000 0.00000 -0.00656 -0.00656 1.22123 D23 0.15561 0.00000 0.00000 -0.01557 -0.01557 0.14004 D24 -2.99006 0.00000 0.00000 -0.00363 -0.00364 -2.99370 D25 -3.12784 0.00000 0.00000 0.01090 0.01090 -3.11694 D26 -0.00739 0.00000 0.00000 -0.00537 -0.00536 -0.01275 D27 0.01810 0.00000 0.00000 -0.00186 -0.00187 0.01623 D28 3.13855 0.00000 0.00000 -0.01814 -0.01813 3.12043 D29 3.10481 0.00000 0.00000 -0.00408 -0.00407 3.10073 D30 -0.04082 0.00000 0.00000 0.00775 0.00776 -0.03306 D31 0.03665 0.00000 0.00000 -0.00602 -0.00603 0.03063 D32 -3.11071 0.00000 0.00000 0.00116 0.00116 -3.10956 D33 -3.08296 0.00000 0.00000 0.01095 0.01096 -3.07200 D34 0.05286 0.00000 0.00000 0.01813 0.01814 0.07100 D35 -2.22435 0.00000 0.00000 -0.00722 -0.00722 -2.23157 D36 0.89509 0.00000 0.00000 -0.01409 -0.01409 0.88099 D37 0.89428 0.00000 0.00000 -0.02493 -0.02493 0.86935 D38 -2.26947 0.00000 0.00000 -0.03180 -0.03181 -2.30128 D39 -0.06480 0.00000 0.00000 0.00744 0.00744 -0.05736 D40 3.08204 0.00000 0.00000 0.00091 0.00092 3.08295 D41 -2.34699 0.00000 0.00000 0.00848 0.00849 -2.33850 D42 0.85190 0.00000 0.00000 0.00008 0.00008 0.85199 D43 0.78919 0.00000 0.00000 0.01522 0.01522 0.80441 D44 -2.29510 0.00000 0.00000 0.00681 0.00681 -2.28829 D45 0.04210 0.00000 0.00000 -0.00108 -0.00107 0.04102 D46 -3.12956 0.00000 0.00000 0.00566 0.00567 -3.12390 D47 0.01081 0.00000 0.00000 -0.00658 -0.00658 0.00423 D48 -3.10080 0.00000 0.00000 -0.01334 -0.01334 -3.11414 D49 -3.03581 0.00000 0.00000 -0.01571 -0.01570 -3.05151 D50 0.61611 0.00000 0.00000 0.00217 0.00216 0.61827 D51 0.07853 0.00000 0.00000 -0.00960 -0.00959 0.06894 D52 -2.55273 0.00000 0.00000 0.00828 0.00827 -2.54447 D53 0.92833 0.00000 0.00000 0.03590 0.03589 0.96422 D54 3.00993 0.00000 0.00000 0.03525 0.03524 3.04517 D55 -1.15938 0.00000 0.00000 0.03631 0.03630 -1.12309 D56 -2.71019 0.00000 0.00000 0.01841 0.01842 -2.69177 D57 -0.62859 0.00000 0.00000 0.01776 0.01777 -0.61082 D58 1.48528 0.00000 0.00000 0.01881 0.01882 1.50410 D59 -1.36120 0.00000 0.00000 0.00274 0.00274 -1.35847 D60 0.67092 0.00000 0.00000 0.00171 0.00170 0.67262 D61 2.95246 0.00000 0.00000 0.00132 0.00132 2.95377 D62 2.28105 0.00000 0.00000 0.02153 0.02153 2.30259 D63 -1.97001 0.00000 0.00000 0.02049 0.02050 -1.94951 D64 0.31153 0.00000 0.00000 0.02011 0.02012 0.33165 D65 -3.09932 0.00000 0.00000 -0.00348 -0.00348 -3.10280 D66 -1.02732 0.00000 0.00000 -0.00227 -0.00227 -1.02959 D67 1.09391 0.00000 0.00000 -0.00394 -0.00394 1.08997 D68 1.14184 0.00000 0.00000 -0.00209 -0.00209 1.13975 D69 -3.06935 0.00000 0.00000 -0.00088 -0.00088 -3.07023 D70 -0.94812 0.00000 0.00000 -0.00255 -0.00255 -0.95067 D71 -1.16985 0.00000 0.00000 -0.00202 -0.00202 -1.17186 D72 0.90215 0.00000 0.00000 -0.00081 -0.00081 0.90134 D73 3.02337 0.00000 0.00000 -0.00248 -0.00248 3.02090 D74 -3.10354 0.00000 0.00000 -0.00335 -0.00336 -3.10690 D75 0.04964 0.00000 0.00000 -0.00376 -0.00377 0.04586 D76 -0.01738 0.00000 0.00000 0.00470 0.00470 -0.01268 D77 3.13579 0.00000 0.00000 0.00429 0.00429 3.14008 D78 3.08763 0.00000 0.00000 0.00411 0.00410 3.09173 D79 -0.04215 0.00000 0.00000 0.00219 0.00219 -0.03996 D80 0.00298 0.00000 0.00000 -0.00428 -0.00428 -0.00129 D81 -3.12680 0.00000 0.00000 -0.00619 -0.00619 -3.13299 D82 0.01741 0.00000 0.00000 -0.00095 -0.00096 0.01645 D83 -3.12629 0.00000 0.00000 0.00149 0.00148 -3.12480 D84 -3.13582 0.00000 0.00000 -0.00054 -0.00054 -3.13636 D85 0.00367 0.00000 0.00000 0.00190 0.00190 0.00557 D86 -0.00307 0.00000 0.00000 -0.00339 -0.00340 -0.00647 D87 3.13614 0.00000 0.00000 0.01044 0.01044 -3.13661 D88 3.14058 0.00000 0.00000 -0.00578 -0.00579 3.13479 D89 -0.00340 0.00000 0.00000 0.00805 0.00805 0.00466 D90 -0.01088 0.00000 0.00000 0.00380 0.00380 -0.00708 D91 3.13296 0.00000 0.00000 0.00564 0.00564 3.13860 D92 3.13310 0.00000 0.00000 -0.01004 -0.01004 3.12306 D93 -0.00625 0.00000 0.00000 -0.00820 -0.00820 -0.01445 D94 0.01082 0.00000 0.00000 0.00013 0.00013 0.01095 D95 3.14068 0.00000 0.00000 0.00202 0.00202 -3.14049 D96 -3.13306 0.00000 0.00000 -0.00174 -0.00174 -3.13481 D97 -0.00320 0.00000 0.00000 0.00014 0.00014 -0.00306 D98 3.12241 0.00000 0.00000 -0.01480 -0.01479 3.10762 D99 -0.02518 0.00000 0.00000 -0.01210 -0.01209 -0.03728 D100 0.00336 0.00000 0.00000 -0.00786 -0.00787 -0.00451 D101 3.13895 0.00000 0.00000 -0.00516 -0.00517 3.13379 D102 -2.05606 0.00000 0.00000 -0.00013 -0.00013 -2.05619 D103 2.10560 0.00000 0.00000 -0.00191 -0.00192 2.10368 D104 0.04418 0.00000 0.00000 -0.00334 -0.00335 0.04083 D105 1.09124 0.00000 0.00000 -0.00271 -0.00271 1.08853 D106 -1.03029 0.00000 0.00000 -0.00449 -0.00449 -1.03478 D107 -3.09171 0.00000 0.00000 -0.00592 -0.00592 -3.09763 D108 3.08918 0.00000 0.00000 -0.02846 -0.02846 3.06072 D109 -1.08815 0.00000 0.00000 -0.02614 -0.02614 -1.11429 D110 0.94364 0.00000 0.00000 -0.02687 -0.02687 0.91677 D111 -1.13300 0.00000 0.00000 -0.02798 -0.02798 -1.16098 D112 0.97285 0.00000 0.00000 -0.02566 -0.02566 0.94719 D113 3.00465 0.00000 0.00000 -0.02639 -0.02639 2.97825 D114 1.00214 0.00000 0.00000 -0.02602 -0.02602 0.97611 D115 3.10799 0.00000 0.00000 -0.02371 -0.02371 3.08428 D116 -1.14340 0.00000 0.00000 -0.02444 -0.02444 -1.16784 D117 3.02687 0.00000 0.00000 -0.01138 -0.01137 3.01550 D118 0.91980 0.00000 0.00000 -0.01002 -0.01001 0.90979 D119 -1.21266 0.00000 0.00000 -0.01060 -0.01060 -1.22327 D120 -1.20541 0.00000 0.00000 -0.00774 -0.00774 -1.21314 D121 2.95490 0.00000 0.00000 -0.00810 -0.00810 2.94680 D122 0.88960 0.00000 0.00000 -0.00783 -0.00783 0.88177 D123 2.95946 0.00000 0.00000 -0.01064 -0.01064 2.94881 D124 0.83658 0.00000 0.00000 -0.01101 -0.01101 0.82557 D125 -1.22873 0.00000 0.00000 -0.01073 -0.01073 -1.23946 D126 0.94794 0.00000 0.00000 -0.00958 -0.00958 0.93836 D127 -1.17494 0.00000 0.00000 -0.00995 -0.00995 -1.18489 D128 3.04294 0.00000 0.00000 -0.00967 -0.00967 3.03327 D129 -3.13797 0.00000 0.00000 -0.00277 -0.00278 -3.14075 D130 -1.06345 0.00000 0.00000 -0.00429 -0.00429 -1.06774 D131 1.00053 0.00000 0.00000 -0.00294 -0.00294 0.99759 D132 -1.05697 0.00000 0.00000 -0.00353 -0.00353 -1.06049 D133 1.01756 0.00000 0.00000 -0.00504 -0.00504 1.01252 D134 3.08154 0.00000 0.00000 -0.00369 -0.00369 3.07785 D135 1.03515 0.00000 0.00000 -0.00303 -0.00303 1.03212 D136 3.10968 0.00000 0.00000 -0.00455 -0.00455 3.10513 D137 -1.10953 0.00000 0.00000 -0.00319 -0.00319 -1.11272 D138 -3.12619 0.00000 0.00000 -0.01710 -0.01709 3.13990 D139 1.01264 0.00000 0.00000 -0.01480 -0.01480 0.99783 D140 -1.06235 0.00000 0.00000 -0.01614 -0.01614 -1.07849 D141 -2.81358 0.00000 0.00000 0.02316 0.02316 -2.79041 D142 0.33877 0.00000 0.00000 0.01970 0.01970 0.35847 D143 1.37966 0.00000 0.00000 0.02531 0.02531 1.40498 D144 -1.75117 0.00000 0.00000 0.02185 0.02185 -1.72932 D145 -0.63119 0.00000 0.00000 0.02190 0.02190 -0.60929 D146 2.52116 0.00000 0.00000 0.01844 0.01844 2.53960 D147 -3.10777 0.00000 0.00000 -0.00234 -0.00234 -3.11012 D148 0.02347 0.00000 0.00000 0.00098 0.00098 0.02446 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.315936 0.001800 NO RMS Displacement 0.048904 0.001200 NO Predicted change in Energy=-4.614120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.121060 -3.181581 -0.410281 2 6 0 -0.253768 -4.144361 0.782710 3 1 0 0.032646 -3.659763 1.722890 4 1 0 -1.285343 -4.492520 0.879467 5 1 0 0.396279 -5.014516 0.636725 6 6 0 -0.473959 -3.887015 -1.736147 7 1 0 -0.313006 -3.229089 -2.597696 8 1 0 0.147470 -4.779354 -1.870985 9 1 0 -1.525579 -4.191961 -1.735818 10 6 0 -1.002626 -1.954682 -0.228112 11 6 0 -0.505714 -0.635924 -0.305813 12 6 0 -1.455423 0.391720 -0.081168 13 7 0 -2.731955 0.111757 0.220962 14 6 0 -3.095287 -1.173235 0.237332 15 7 0 -2.292768 -2.217247 0.022629 16 7 0 -4.438608 -1.458258 0.533016 17 6 0 -4.829751 -2.870350 0.669335 18 1 0 -4.186882 -3.330172 1.421985 19 1 0 -5.868127 -2.905487 0.992701 20 1 0 -4.714678 -3.420188 -0.270541 21 16 0 -5.671591 -0.370197 -0.031483 22 6 0 -5.579198 1.000782 1.129097 23 1 0 -6.368933 1.696532 0.835852 24 1 0 -5.760314 0.614173 2.133320 25 1 0 -4.593020 1.452591 1.039884 26 8 0 -5.335550 0.111321 -1.368764 27 8 0 -6.930894 -1.077044 0.206322 28 6 0 -1.145001 1.848637 -0.156574 29 6 0 -1.604965 2.704707 0.855937 30 6 0 -1.370305 4.076377 0.799078 31 6 0 -0.684535 4.588194 -0.296387 32 6 0 -0.224202 3.773065 -1.323870 33 6 0 -0.452608 2.401773 -1.243945 34 1 0 -0.096198 1.757878 -2.040388 35 1 0 0.304378 4.213090 -2.162582 36 9 0 -0.447416 5.913640 -0.357762 37 1 0 -1.707391 4.746334 1.583102 38 1 0 -2.142864 2.285684 1.700301 39 6 0 0.934444 -0.393571 -0.558885 40 6 0 1.744462 0.382640 0.169396 41 6 0 3.211447 0.559060 -0.110601 42 6 0 4.051575 0.049602 1.076631 43 6 0 5.572065 0.066910 0.882123 44 6 0 6.047901 -0.977514 -0.147282 45 6 0 7.548103 -0.955540 -0.333065 46 8 0 7.930391 -1.521869 -1.494431 47 1 0 8.906487 -1.487453 -1.511420 48 8 0 8.350243 -0.494518 0.458588 49 1 0 5.775629 -1.979665 0.211677 50 1 0 5.571286 -0.847587 -1.124975 51 8 0 6.144388 -0.182333 2.153788 52 1 0 7.110548 -0.171006 2.019981 53 1 0 5.886991 1.065923 0.524725 54 1 0 3.829829 0.669236 1.953354 55 1 0 3.745659 -0.975131 1.322137 56 8 0 3.406503 1.956944 -0.345394 57 1 0 4.358933 2.124463 -0.416143 58 1 0 3.465367 -0.015821 -1.018195 59 1 0 1.365624 0.942044 1.023383 60 1 0 1.367619 -0.924318 -1.406931 61 1 0 0.922883 -2.855469 -0.456416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1676362 0.0548196 0.0439503 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3613.8425045149 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001766 -0.000424 -0.002347 Ang= 0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001766 -0.000424 -0.002347 Ang= 0.34 deg. 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(RB3LYP) = -1968.75623108 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000909305 0.000297798 0.000538262 2 6 0.000011758 0.000349332 0.000192285 3 1 -0.000025011 0.000062743 -0.000111330 4 1 0.000387771 -0.000117769 0.000458852 5 1 0.000074957 -0.000057794 -0.000036903 6 6 0.000126513 -0.000481838 -0.000257343 7 1 0.000046879 0.000242068 -0.000088847 8 1 -0.000033406 -0.000115076 0.000124501 9 1 -0.000168455 -0.000181963 -0.000042941 10 6 0.001029266 -0.001410923 0.000544506 11 6 0.000371587 -0.000635426 -0.000749868 12 6 0.000654683 0.001282090 0.000213576 13 7 -0.000064223 -0.000365802 -0.000894934 14 6 -0.000230006 0.000744126 0.001307094 15 7 -0.000156017 0.000582275 -0.000471241 16 7 -0.001339632 -0.000995653 -0.001028287 17 6 0.000263094 -0.000256792 0.000360903 18 1 0.000022181 0.000103439 0.000039757 19 1 -0.000027298 -0.000144015 0.000117951 20 1 0.000197878 0.000090707 -0.000115738 21 16 -0.000011702 -0.001129531 -0.001134554 22 6 -0.000004511 -0.000398418 0.000183598 23 1 0.000104441 0.000086683 -0.000054487 24 1 -0.000019905 0.000159421 0.000060514 25 1 -0.000058572 0.000072430 -0.000124310 26 8 -0.000961640 0.001130799 -0.000680479 27 8 0.000965601 0.000402329 0.001463673 28 6 -0.000061094 -0.000664187 -0.000154750 29 6 -0.000110554 0.000411176 0.000395342 30 6 0.000008060 0.000202405 -0.000178818 31 6 -0.000196696 -0.001180652 -0.000197944 32 6 -0.000059340 0.000080427 0.000428048 33 6 0.000131083 0.000221868 -0.000045944 34 1 -0.000027934 0.000098789 -0.000047375 35 1 -0.000020418 -0.000005483 0.000053089 36 9 0.000248633 0.000614104 -0.000254717 37 1 0.000020402 0.000009590 0.000002279 38 1 0.000057996 -0.000013561 0.000140694 39 6 -0.000042572 0.000250003 -0.000068079 40 6 0.000277750 0.000096786 -0.000158413 41 6 -0.000101207 0.000020283 0.000243257 42 6 0.000050908 -0.000340003 -0.000096811 43 6 -0.000139749 -0.000159529 -0.000235860 44 6 0.000523769 -0.000122858 -0.000329196 45 6 0.000602014 0.000754309 0.000003236 46 8 -0.000563775 -0.000280333 -0.000061300 47 1 -0.000238844 0.000079777 0.000093380 48 8 -0.000125134 -0.000555477 -0.000222103 49 1 0.000039339 0.000099656 0.000047457 50 1 -0.000023444 -0.000178032 0.000070479 51 8 -0.000108762 0.000129780 0.000356161 52 1 0.000003979 0.000439700 -0.000052439 53 1 -0.000105575 0.000130670 0.000260855 54 1 -0.000000100 0.000217461 0.000059003 55 1 -0.000008005 -0.000125120 0.000101565 56 8 0.000001080 0.000010739 -0.000306809 57 1 -0.000227624 -0.000278677 -0.000163678 58 1 0.000196417 0.000052169 -0.000150562 59 1 -0.000014017 -0.000021103 0.000323459 60 1 -0.000263853 0.000146007 0.000276226 61 1 0.000030342 0.000544080 0.000056057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463673 RMS 0.000423847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798727 RMS 0.000291575 Search for a local minimum. Step number 69 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 DE= 1.15D-04 DEPred=-4.61D-07 R=-2.50D+02 Trust test=-2.50D+02 RLast= 1.62D-01 DXMaxT set to 8.37D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 ITU= 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 ITU= 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00008 0.00124 0.00212 0.00242 Eigenvalues --- 0.00256 0.00264 0.00311 0.00416 0.00436 Eigenvalues --- 0.00495 0.00509 0.00582 0.00669 0.00882 Eigenvalues --- 0.01153 0.01346 0.01443 0.01534 0.01583 Eigenvalues --- 0.01591 0.01673 0.01764 0.01764 0.01767 Eigenvalues --- 0.01770 0.01785 0.01804 0.01907 0.01953 Eigenvalues --- 0.02321 0.02403 0.02812 0.03119 0.03258 Eigenvalues --- 0.03308 0.03557 0.03707 0.04184 0.04339 Eigenvalues --- 0.04435 0.04669 0.04815 0.04957 0.05007 Eigenvalues --- 0.05079 0.05155 0.05253 0.05423 0.05477 Eigenvalues --- 0.05512 0.05558 0.05721 0.06137 0.06412 Eigenvalues --- 0.07033 0.07274 0.07444 0.07531 0.08818 Eigenvalues --- 0.09070 0.09188 0.09983 0.11796 0.12645 Eigenvalues --- 0.13695 0.14210 0.14941 0.15054 0.15354 Eigenvalues --- 0.15497 0.15660 0.15813 0.15889 0.15934 Eigenvalues --- 0.15977 0.15992 0.16005 0.16007 0.16031 Eigenvalues --- 0.16063 0.16088 0.16164 0.16325 0.16497 Eigenvalues --- 0.16751 0.16856 0.17214 0.17446 0.17811 Eigenvalues --- 0.17984 0.18063 0.18922 0.19542 0.20264 Eigenvalues --- 0.21110 0.21521 0.22063 0.22451 0.22951 Eigenvalues --- 0.23253 0.23878 0.24196 0.24390 0.24630 Eigenvalues --- 0.24948 0.25031 0.25286 0.25824 0.26080 Eigenvalues --- 0.26278 0.26636 0.26931 0.27182 0.27708 Eigenvalues --- 0.27961 0.28236 0.28476 0.28549 0.28844 Eigenvalues --- 0.29045 0.29225 0.30030 0.30334 0.31519 Eigenvalues --- 0.31961 0.32958 0.33566 0.33820 0.34354 Eigenvalues --- 0.34490 0.34556 0.34670 0.34688 0.34734 Eigenvalues --- 0.34759 0.34775 0.34796 0.34803 0.34805 Eigenvalues --- 0.34810 0.34812 0.34814 0.34819 0.34822 Eigenvalues --- 0.34825 0.34846 0.34870 0.34915 0.34927 Eigenvalues --- 0.34996 0.35132 0.35334 0.35568 0.35870 Eigenvalues --- 0.37787 0.38318 0.38586 0.39614 0.39770 Eigenvalues --- 0.40334 0.40514 0.41241 0.41624 0.41740 Eigenvalues --- 0.41921 0.43268 0.44522 0.46171 0.47076 Eigenvalues --- 0.49443 0.53285 0.57130 0.60231 0.63978 Eigenvalues --- 0.71554 0.81470 Eigenvalue 1 is 1.57D-05 Eigenvector: D21 D19 D23 D22 D20 1 0.36200 0.35846 0.34612 0.32143 0.31789 D24 D119 D118 D117 D44 1 0.30556 0.24649 0.24622 0.23726 0.09745 Eigenvalue 2 is 7.68D-05 Eigenvector: D118 D117 D119 D56 D58 1 -0.36480 -0.35686 -0.33644 0.17643 0.17586 D57 D24 D53 D55 D102 1 0.16240 0.14133 0.13802 0.13745 0.13494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 RFO step: Lambda=-5.89556453D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00268 0.99732 Iteration 1 RMS(Cart)= 0.04954401 RMS(Int)= 0.00044373 Iteration 2 RMS(Cart)= 0.00104780 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90784 0.00030 0.00048 0.00041 0.00089 2.90872 R2 2.91539 -0.00045 -0.00218 -0.00015 -0.00233 2.91306 R3 2.87563 0.00042 0.00107 0.00085 0.00192 2.87755 R4 2.06862 -0.00030 -0.00031 0.00006 -0.00025 2.06837 R5 2.07079 0.00001 0.00011 0.00006 0.00018 2.07096 R6 2.06554 0.00050 0.00131 -0.00002 0.00129 2.06682 R7 2.07099 -0.00004 -0.00005 0.00000 -0.00005 2.07093 R8 2.07099 0.00020 0.00058 -0.00041 0.00016 2.07115 R9 2.07063 0.00014 0.00043 -0.00001 0.00042 2.07105 R10 2.06914 -0.00021 -0.00034 -0.00017 -0.00051 2.06863 R11 2.66718 0.00119 0.00160 -0.00016 0.00143 2.66861 R12 2.53271 -0.00046 -0.00071 0.00067 -0.00004 2.53267 R13 2.67813 0.00049 0.00157 0.00024 0.00180 2.67993 R14 2.80090 0.00004 0.00058 0.00031 0.00089 2.80179 R15 2.53477 -0.00101 -0.00183 -0.00053 -0.00236 2.53241 R16 2.81858 -0.00020 -0.00019 -0.00032 -0.00051 2.81807 R17 2.52367 0.00025 0.00139 -0.00017 0.00123 2.52490 R18 2.52128 -0.00058 -0.00113 -0.00004 -0.00117 2.52011 R19 2.65450 -0.00148 -0.00489 0.00025 -0.00465 2.64985 R20 2.78090 0.00040 0.00066 -0.00002 0.00064 2.78154 R21 3.28551 0.00035 0.00035 0.00037 0.00072 3.28623 R22 2.06249 -0.00010 -0.00068 -0.00005 -0.00074 2.06175 R23 2.05627 -0.00002 -0.00004 0.00001 -0.00003 2.05624 R24 2.06917 -0.00017 -0.00033 0.00008 -0.00025 2.06892 R25 3.39892 -0.00002 0.00008 0.00000 0.00008 3.39900 R26 2.75997 0.00162 0.00224 -0.00020 0.00204 2.76201 R27 2.76574 0.00180 0.00302 -0.00045 0.00257 2.76831 R28 2.06469 0.00014 0.00045 0.00002 0.00046 2.06515 R29 2.06208 -0.00010 -0.00031 -0.00003 -0.00035 2.06174 R30 2.05680 0.00010 0.00015 0.00002 0.00017 2.05697 R31 2.65209 -0.00018 -0.00030 0.00038 0.00007 2.65216 R32 2.65084 -0.00006 0.00003 -0.00023 -0.00020 2.65064 R33 2.63193 0.00027 0.00058 -0.00031 0.00028 2.63221 R34 2.05091 0.00013 0.00022 -0.00003 0.00019 2.05110 R35 2.62684 -0.00002 -0.00024 0.00012 -0.00012 2.62672 R36 2.05030 0.00001 0.00004 0.00000 0.00004 2.05034 R37 2.62669 0.00023 0.00040 -0.00018 0.00022 2.62691 R38 2.54714 0.00044 0.00095 -0.00001 0.00094 2.54808 R39 2.63141 -0.00021 -0.00058 0.00007 -0.00051 2.63090 R40 2.04968 -0.00002 -0.00004 0.00001 -0.00002 2.04966 R41 2.04924 0.00002 -0.00006 0.00003 -0.00004 2.04921 R42 2.52759 0.00023 0.00005 -0.00009 -0.00004 2.52756 R43 2.06016 0.00035 0.00138 0.00000 0.00138 2.06154 R44 2.84187 0.00042 0.00065 0.00036 0.00101 2.84287 R45 2.05776 -0.00011 -0.00016 0.00003 -0.00014 2.05762 R46 2.91219 -0.00009 -0.00007 -0.00042 -0.00049 2.91170 R47 2.70386 0.00031 0.00189 -0.00063 0.00125 2.70512 R48 2.08615 -0.00021 -0.00078 0.00018 -0.00060 2.08555 R49 2.89691 -0.00004 -0.00027 0.00028 0.00001 2.89692 R50 2.07161 -0.00008 -0.00026 0.00010 -0.00016 2.07145 R51 2.07348 0.00013 0.00035 -0.00009 0.00026 2.07374 R52 2.91344 -0.00041 -0.00190 0.00009 -0.00181 2.91163 R53 2.67702 -0.00059 -0.00076 -0.00054 -0.00130 2.67572 R54 2.09149 -0.00018 -0.00096 0.00064 -0.00032 2.09117 R55 2.85693 0.00033 0.00077 0.00003 0.00080 2.85772 R56 2.07637 0.00001 0.00001 -0.00004 -0.00004 2.07633 R57 2.07003 -0.00016 0.00003 -0.00003 -0.00001 2.07002 R58 2.54633 0.00067 0.00137 -0.00023 0.00114 2.54747 R59 2.30104 0.00054 0.00048 -0.00008 0.00040 2.30144 R60 1.84598 0.00006 -0.00009 -0.00009 -0.00018 1.84580 R61 1.84333 -0.00019 -0.00044 0.00005 -0.00040 1.84293 R62 1.83234 0.00038 0.00049 0.00000 0.00049 1.83283 A1 1.93957 -0.00015 -0.00002 0.00018 0.00016 1.93973 A2 1.94088 -0.00048 -0.00160 -0.00187 -0.00347 1.93740 A3 1.87687 0.00044 0.00392 -0.00074 0.00317 1.88005 A4 1.91668 0.00067 0.00381 0.00174 0.00555 1.92223 A5 1.89457 -0.00030 -0.00225 0.00033 -0.00192 1.89265 A6 1.89371 -0.00019 -0.00401 0.00035 -0.00366 1.89005 A7 1.94544 -0.00032 -0.00233 -0.00006 -0.00239 1.94305 A8 1.92764 0.00055 0.00329 -0.00079 0.00249 1.93014 A9 1.92022 0.00006 0.00099 0.00060 0.00160 1.92182 A10 1.88766 -0.00013 -0.00084 0.00034 -0.00050 1.88716 A11 1.88639 0.00002 -0.00100 -0.00015 -0.00115 1.88524 A12 1.89514 -0.00019 -0.00019 0.00008 -0.00011 1.89502 A13 1.94713 0.00003 0.00135 -0.00045 0.00090 1.94804 A14 1.92667 -0.00006 -0.00108 0.00002 -0.00106 1.92561 A15 1.92494 0.00003 0.00056 0.00007 0.00063 1.92557 A16 1.88480 0.00009 0.00134 -0.00006 0.00128 1.88609 A17 1.88440 -0.00003 -0.00075 0.00009 -0.00065 1.88375 A18 1.89434 -0.00006 -0.00148 0.00034 -0.00114 1.89320 A19 2.14454 0.00082 0.00040 0.00164 0.00205 2.14659 A20 2.00656 -0.00044 0.00058 -0.00143 -0.00084 2.00573 A21 2.13205 -0.00039 -0.00095 -0.00024 -0.00119 2.13087 A22 2.01846 -0.00006 0.00048 0.00020 0.00068 2.01915 A23 2.09933 0.00056 0.00171 0.00058 0.00229 2.10162 A24 2.16474 -0.00048 -0.00174 -0.00080 -0.00254 2.16220 A25 2.12012 -0.00002 -0.00072 -0.00019 -0.00092 2.11920 A26 2.16616 0.00021 0.00072 -0.00020 0.00051 2.16668 A27 1.99691 -0.00020 -0.00001 0.00039 0.00037 1.99728 A28 2.05162 -0.00004 -0.00015 0.00024 0.00009 2.05171 A29 2.19852 0.00041 0.00072 0.00007 0.00078 2.19930 A30 2.04653 -0.00067 -0.00192 -0.00039 -0.00231 2.04422 A31 2.03791 0.00025 0.00106 0.00032 0.00139 2.03930 A32 2.04409 0.00009 0.00015 -0.00017 -0.00003 2.04406 A33 2.05826 0.00047 0.00557 0.00002 0.00560 2.06386 A34 2.07471 -0.00046 0.00170 -0.00023 0.00148 2.07620 A35 2.02873 0.00006 0.00125 -0.00026 0.00099 2.02973 A36 1.88767 0.00007 -0.00101 -0.00030 -0.00131 1.88635 A37 1.88826 0.00024 0.00165 -0.00004 0.00161 1.88987 A38 1.95455 -0.00018 -0.00026 0.00084 0.00058 1.95513 A39 1.92149 -0.00014 0.00024 -0.00018 0.00007 1.92156 A40 1.89491 0.00007 0.00098 -0.00033 0.00065 1.89556 A41 1.91682 -0.00006 -0.00160 0.00000 -0.00159 1.91523 A42 1.80399 -0.00032 0.00007 -0.00052 -0.00045 1.80354 A43 1.91819 0.00026 0.00099 0.00023 0.00122 1.91941 A44 1.82885 0.00004 -0.00101 0.00059 -0.00042 1.82843 A45 1.90466 0.00003 0.00049 -0.00031 0.00017 1.90483 A46 1.88335 -0.00005 -0.00097 -0.00002 -0.00099 1.88236 A47 2.10131 -0.00002 0.00035 -0.00003 0.00031 2.10162 A48 1.84946 0.00006 0.00048 0.00044 0.00092 1.85038 A49 1.89151 -0.00011 -0.00084 -0.00040 -0.00124 1.89027 A50 1.88606 0.00002 0.00011 -0.00002 0.00009 1.88615 A51 1.93119 -0.00003 -0.00088 -0.00003 -0.00091 1.93028 A52 1.94828 -0.00005 -0.00066 0.00003 -0.00064 1.94764 A53 1.95292 0.00010 0.00173 0.00000 0.00173 1.95465 A54 2.08420 -0.00022 -0.00157 -0.00036 -0.00193 2.08227 A55 2.12596 0.00017 0.00181 0.00059 0.00240 2.12836 A56 2.07201 0.00004 -0.00062 -0.00024 -0.00086 2.07115 A57 2.11306 0.00001 0.00059 0.00018 0.00078 2.11384 A58 2.08085 -0.00008 -0.00073 -0.00018 -0.00091 2.07994 A59 2.08922 0.00007 0.00014 0.00000 0.00014 2.08936 A60 2.06907 -0.00002 -0.00010 -0.00001 -0.00011 2.06896 A61 2.12503 0.00001 -0.00021 0.00001 -0.00020 2.12483 A62 2.08908 0.00002 0.00031 0.00000 0.00031 2.08939 A63 2.12940 -0.00016 -0.00070 -0.00013 -0.00084 2.12856 A64 2.07686 0.00006 0.00039 0.00006 0.00045 2.07731 A65 2.07687 0.00010 0.00037 0.00008 0.00044 2.07731 A66 2.07231 0.00013 0.00068 0.00015 0.00083 2.07314 A67 2.08873 -0.00001 0.00018 0.00007 0.00025 2.08898 A68 2.12214 -0.00012 -0.00085 -0.00022 -0.00107 2.12107 A69 2.11038 -0.00001 0.00011 0.00006 0.00017 2.11054 A70 2.09140 0.00009 0.00106 0.00013 0.00119 2.09259 A71 2.08136 -0.00008 -0.00119 -0.00018 -0.00137 2.07999 A72 2.20230 -0.00035 -0.00360 -0.00097 -0.00457 2.19773 A73 2.02561 -0.00004 -0.00044 -0.00002 -0.00046 2.02514 A74 2.05494 0.00039 0.00418 0.00102 0.00519 2.06013 A75 2.16212 0.00030 0.00282 0.00037 0.00319 2.16530 A76 2.11117 -0.00038 -0.00383 -0.00028 -0.00410 2.10706 A77 2.00990 0.00009 0.00100 -0.00009 0.00091 2.01080 A78 1.92792 0.00034 0.00248 0.00061 0.00309 1.93101 A79 1.85266 0.00032 -0.00045 -0.00024 -0.00069 1.85197 A80 1.89268 -0.00015 0.00000 0.00033 0.00033 1.89301 A81 1.95528 -0.00061 -0.00241 0.00036 -0.00205 1.95323 A82 1.91328 0.00010 0.00139 -0.00055 0.00084 1.91412 A83 1.92037 0.00003 -0.00102 -0.00050 -0.00152 1.91885 A84 2.02555 -0.00063 -0.00157 0.00012 -0.00145 2.02409 A85 1.89546 -0.00001 -0.00134 0.00014 -0.00120 1.89426 A86 1.90617 0.00030 0.00158 0.00017 0.00175 1.90792 A87 1.87101 0.00024 -0.00016 0.00043 0.00027 1.87128 A88 1.89175 0.00021 0.00109 -0.00040 0.00070 1.89244 A89 1.86768 -0.00009 0.00051 -0.00052 -0.00001 1.86767 A90 1.96405 0.00043 0.00260 -0.00019 0.00241 1.96646 A91 1.85963 -0.00005 0.00010 -0.00026 -0.00016 1.85946 A92 1.91070 -0.00016 -0.00116 0.00118 0.00002 1.91072 A93 1.93424 -0.00028 -0.00162 0.00081 -0.00080 1.93343 A94 1.88394 -0.00013 -0.00063 -0.00149 -0.00213 1.88181 A95 1.91106 0.00019 0.00070 0.00000 0.00070 1.91176 A96 1.95894 0.00011 0.00068 0.00007 0.00076 1.95970 A97 1.89997 -0.00008 0.00131 0.00061 0.00193 1.90189 A98 1.96200 0.00006 0.00133 -0.00080 0.00054 1.96254 A99 1.87475 0.00001 0.00019 0.00008 0.00026 1.87501 A100 1.89690 -0.00007 -0.00128 -0.00026 -0.00154 1.89536 A101 1.86706 -0.00004 -0.00243 0.00035 -0.00208 1.86498 A102 1.96204 0.00028 0.00007 -0.00011 -0.00003 1.96200 A103 2.18867 0.00009 0.00084 0.00008 0.00091 2.18958 A104 2.13245 -0.00037 -0.00094 0.00003 -0.00091 2.13154 A105 1.85842 0.00048 0.00201 -0.00013 0.00189 1.86031 A106 1.84936 -0.00069 -0.00309 -0.00001 -0.00310 1.84626 A107 1.89090 -0.00018 -0.00108 0.00024 -0.00085 1.89006 D1 3.10353 -0.00024 -0.00062 -0.00520 -0.00582 3.09771 D2 -1.08074 -0.00025 -0.00101 -0.00534 -0.00636 -1.08710 D3 1.01115 -0.00010 0.00148 -0.00537 -0.00388 1.00727 D4 -1.03868 0.00017 0.00312 -0.00415 -0.00103 -1.03971 D5 1.06024 0.00017 0.00273 -0.00430 -0.00157 1.05867 D6 -3.13105 0.00032 0.00523 -0.00432 0.00090 -3.13015 D7 1.03227 -0.00006 -0.00027 -0.00525 -0.00552 1.02675 D8 3.13119 -0.00006 -0.00066 -0.00540 -0.00606 3.12513 D9 -1.06010 0.00009 0.00183 -0.00542 -0.00359 -1.06369 D10 -3.07054 -0.00024 -0.01779 0.00144 -0.01634 -3.08688 D11 -0.97476 -0.00015 -0.01593 0.00109 -0.01484 -0.98960 D12 1.11853 -0.00025 -0.01811 0.00157 -0.01654 1.10200 D13 1.05776 0.00000 -0.01840 0.00248 -0.01593 1.04184 D14 -3.12964 0.00009 -0.01655 0.00212 -0.01443 3.13912 D15 -1.03635 -0.00001 -0.01872 0.00260 -0.01612 -1.05247 D16 -1.00996 0.00001 -0.01441 0.00085 -0.01356 -1.02352 D17 1.08581 0.00011 -0.01255 0.00050 -0.01206 1.07376 D18 -3.10408 0.00001 -0.01473 0.00098 -0.01375 -3.11783 D19 2.20084 0.00020 0.01690 -0.02249 -0.00559 2.19525 D20 -0.93289 -0.00008 0.00500 -0.01896 -0.01396 -0.94684 D21 -1.92822 0.00015 0.01844 -0.02233 -0.00389 -1.93211 D22 1.22123 -0.00013 0.00655 -0.01879 -0.01225 1.20898 D23 0.14004 0.00006 0.01553 -0.02071 -0.00519 0.13485 D24 -2.99370 -0.00022 0.00363 -0.01718 -0.01355 -3.00725 D25 -3.11694 -0.00022 -0.01087 0.00549 -0.00539 -3.12234 D26 -0.01275 0.00006 0.00534 0.00503 0.01037 -0.00238 D27 0.01623 0.00008 0.00186 0.00170 0.00356 0.01979 D28 3.12043 0.00037 0.01808 0.00124 0.01932 3.13975 D29 3.10073 0.00011 0.00406 -0.00531 -0.00126 3.09948 D30 -0.03306 -0.00017 -0.00774 -0.00182 -0.00955 -0.04261 D31 0.03063 0.00012 0.00601 -0.00020 0.00581 0.03643 D32 -3.10956 0.00000 -0.00115 -0.00327 -0.00443 -3.11399 D33 -3.07200 -0.00020 -0.01093 0.00024 -0.01069 -3.08268 D34 0.07100 -0.00032 -0.01809 -0.00283 -0.02092 0.05008 D35 -2.23157 -0.00013 0.00720 0.00077 0.00797 -2.22360 D36 0.88099 0.00000 0.01406 0.00187 0.01593 0.89692 D37 0.86935 0.00019 0.02487 0.00030 0.02516 0.89451 D38 -2.30128 0.00032 0.03173 0.00140 0.03312 -2.26816 D39 -0.05736 -0.00020 -0.00742 -0.00107 -0.00849 -0.06585 D40 3.08295 -0.00009 -0.00091 0.00172 0.00081 3.08376 D41 -2.33850 -0.00014 -0.00846 -0.00120 -0.00966 -2.34816 D42 0.85199 0.00006 -0.00008 -0.00089 -0.00097 0.85102 D43 0.80441 -0.00025 -0.01518 -0.00408 -0.01925 0.78516 D44 -2.28829 -0.00005 -0.00679 -0.00377 -0.01056 -2.29885 D45 0.04102 0.00012 0.00107 0.00101 0.00209 0.04311 D46 -3.12390 -0.00033 -0.00565 0.00128 -0.00437 -3.12827 D47 0.00423 0.00009 0.00656 0.00044 0.00700 0.01123 D48 -3.11414 0.00055 0.01330 0.00019 0.01349 -3.10065 D49 -3.05151 0.00024 0.01566 -0.00192 0.01374 -3.03777 D50 0.61827 0.00007 -0.00215 -0.00091 -0.00306 0.61520 D51 0.06894 -0.00016 0.00956 -0.00168 0.00788 0.07682 D52 -2.54447 -0.00034 -0.00824 -0.00068 -0.00892 -2.55339 D53 0.96422 -0.00007 -0.03580 0.00755 -0.02825 0.93598 D54 3.04517 -0.00007 -0.03515 0.00715 -0.02800 3.01717 D55 -1.12309 -0.00010 -0.03620 0.00765 -0.02854 -1.15163 D56 -2.69177 -0.00006 -0.01837 0.00658 -0.01179 -2.70356 D57 -0.61082 -0.00005 -0.01772 0.00618 -0.01154 -0.62237 D58 1.50410 -0.00008 -0.01877 0.00668 -0.01209 1.49201 D59 -1.35847 0.00005 -0.00273 0.00090 -0.00182 -1.36029 D60 0.67262 0.00004 -0.00169 0.00038 -0.00132 0.67130 D61 2.95377 0.00021 -0.00131 0.00090 -0.00041 2.95337 D62 2.30259 -0.00025 -0.02148 0.00181 -0.01967 2.28292 D63 -1.94951 -0.00026 -0.02044 0.00128 -0.01916 -1.96867 D64 0.33165 -0.00009 -0.02006 0.00181 -0.01825 0.31339 D65 -3.10280 0.00010 0.00347 0.00044 0.00391 -3.09888 D66 -1.02959 0.00004 0.00227 0.00044 0.00271 -1.02688 D67 1.08997 0.00012 0.00393 0.00019 0.00412 1.09409 D68 1.13975 -0.00005 0.00208 0.00058 0.00267 1.14241 D69 -3.07023 -0.00011 0.00088 0.00058 0.00146 -3.06877 D70 -0.95067 -0.00003 0.00254 0.00033 0.00287 -0.94780 D71 -1.17186 -0.00001 0.00201 0.00087 0.00288 -1.16898 D72 0.90134 -0.00007 0.00081 0.00087 0.00168 0.90302 D73 3.02090 0.00001 0.00247 0.00062 0.00309 3.02399 D74 -3.10690 0.00005 0.00335 0.00052 0.00387 -3.10303 D75 0.04586 0.00004 0.00376 0.00014 0.00389 0.04976 D76 -0.01268 -0.00014 -0.00469 0.00024 -0.00445 -0.01713 D77 3.14008 -0.00015 -0.00428 -0.00014 -0.00442 3.13566 D78 3.09173 -0.00008 -0.00409 -0.00050 -0.00459 3.08714 D79 -0.03996 -0.00004 -0.00218 -0.00047 -0.00266 -0.04262 D80 -0.00129 0.00013 0.00427 -0.00019 0.00408 0.00278 D81 -3.13299 0.00017 0.00617 -0.00016 0.00601 -3.12697 D82 0.01645 0.00001 0.00095 -0.00023 0.00072 0.01717 D83 -3.12480 -0.00006 -0.00148 -0.00019 -0.00168 -3.12648 D84 -3.13636 0.00002 0.00054 0.00015 0.00069 -3.13567 D85 0.00557 -0.00005 -0.00190 0.00019 -0.00171 0.00386 D86 -0.00647 0.00013 0.00339 0.00017 0.00356 -0.00291 D87 -3.13661 -0.00035 -0.01041 0.00000 -0.01041 3.13616 D88 3.13479 0.00020 0.00577 0.00014 0.00591 3.14070 D89 0.00466 -0.00028 -0.00803 -0.00004 -0.00807 -0.00341 D90 -0.00708 -0.00014 -0.00379 -0.00012 -0.00391 -0.01099 D91 3.13860 -0.00020 -0.00562 -0.00010 -0.00573 3.13287 D92 3.12306 0.00034 0.01001 0.00005 0.01006 3.13312 D93 -0.01445 0.00028 0.00818 0.00007 0.00825 -0.00620 D94 0.01095 0.00000 -0.00013 0.00013 0.00000 0.01094 D95 -3.14049 -0.00003 -0.00201 0.00010 -0.00191 3.14079 D96 -3.13481 0.00007 0.00174 0.00011 0.00185 -3.13296 D97 -0.00306 0.00003 -0.00014 0.00008 -0.00006 -0.00312 D98 3.10762 0.00032 0.01475 0.00054 0.01530 3.12292 D99 -0.03728 0.00032 0.01206 0.00032 0.01238 -0.02489 D100 -0.00451 0.00019 0.00785 -0.00056 0.00728 0.00278 D101 3.13379 0.00019 0.00515 -0.00078 0.00437 3.13815 D102 -2.05619 -0.00015 0.00013 0.00239 0.00252 -2.05367 D103 2.10368 0.00021 0.00191 0.00175 0.00367 2.10735 D104 0.04083 0.00008 0.00334 0.00230 0.00564 0.04647 D105 1.08853 -0.00014 0.00270 0.00260 0.00530 1.09383 D106 -1.03478 0.00021 0.00448 0.00197 0.00644 -1.02834 D107 -3.09763 0.00008 0.00590 0.00251 0.00841 -3.08922 D108 3.06072 0.00010 0.02838 -0.00378 0.02460 3.08532 D109 -1.11429 -0.00002 0.02607 -0.00303 0.02304 -1.09125 D110 0.91677 0.00003 0.02680 -0.00348 0.02332 0.94009 D111 -1.16098 0.00032 0.02790 -0.00345 0.02445 -1.13653 D112 0.94719 0.00020 0.02559 -0.00270 0.02290 0.97009 D113 2.97825 0.00026 0.02632 -0.00315 0.02317 3.00143 D114 0.97611 0.00001 0.02595 -0.00423 0.02173 0.99784 D115 3.08428 -0.00011 0.02364 -0.00348 0.02017 3.10445 D116 -1.16784 -0.00005 0.02437 -0.00393 0.02045 -1.14739 D117 3.01550 0.00005 0.01134 -0.02437 -0.01303 3.00247 D118 0.90979 -0.00021 0.00999 -0.02517 -0.01518 0.89460 D119 -1.22327 0.00006 0.01058 -0.02437 -0.01379 -1.23706 D120 -1.21314 -0.00017 0.00772 -0.00161 0.00611 -1.20703 D121 2.94680 -0.00005 0.00808 -0.00232 0.00575 2.95255 D122 0.88177 -0.00017 0.00781 -0.00281 0.00500 0.88677 D123 2.94881 0.00008 0.01061 -0.00220 0.00842 2.95723 D124 0.82557 0.00019 0.01098 -0.00292 0.00806 0.83363 D125 -1.23946 0.00008 0.01070 -0.00340 0.00731 -1.23215 D126 0.93836 -0.00005 0.00956 -0.00161 0.00795 0.94630 D127 -1.18489 0.00006 0.00992 -0.00233 0.00759 -1.17730 D128 3.03327 -0.00005 0.00965 -0.00281 0.00684 3.04011 D129 -3.14075 0.00000 0.00277 -0.00067 0.00210 -3.13865 D130 -1.06774 0.00003 0.00428 -0.00013 0.00415 -1.06358 D131 0.99759 -0.00003 0.00293 0.00022 0.00315 1.00075 D132 -1.06049 0.00003 0.00352 -0.00057 0.00295 -1.05754 D133 1.01252 0.00007 0.00503 -0.00002 0.00500 1.01752 D134 3.07785 0.00000 0.00368 0.00033 0.00400 3.08185 D135 1.03212 0.00002 0.00302 -0.00102 0.00201 1.03413 D136 3.10513 0.00005 0.00454 -0.00047 0.00406 3.10920 D137 -1.11272 -0.00001 0.00319 -0.00012 0.00306 -1.10966 D138 3.13990 0.00022 0.01705 -0.00216 0.01488 -3.12840 D139 0.99783 -0.00010 0.01476 -0.00225 0.01252 1.01035 D140 -1.07849 0.00011 0.01609 -0.00090 0.01519 -1.06330 D141 -2.79041 -0.00015 -0.02310 0.00108 -0.02202 -2.81243 D142 0.35847 0.00006 -0.01964 0.00125 -0.01840 0.34007 D143 1.40498 -0.00013 -0.02525 0.00023 -0.02502 1.37996 D144 -1.72932 0.00008 -0.02179 0.00040 -0.02139 -1.75072 D145 -0.60929 -0.00005 -0.02185 -0.00009 -0.02193 -0.63122 D146 2.53960 0.00016 -0.01839 0.00008 -0.01831 2.52129 D147 -3.11012 0.00012 0.00234 -0.00085 0.00149 -3.10863 D148 0.02446 -0.00008 -0.00098 -0.00101 -0.00199 0.02246 Item Value Threshold Converged? Maximum Force 0.001799 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.310252 0.001800 NO RMS Displacement 0.049437 0.001200 NO Predicted change in Energy=-1.100869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.165944 -3.213406 -0.387408 2 6 0 -0.321777 -4.165447 0.811994 3 1 0 -0.032082 -3.676696 1.749123 4 1 0 -1.359694 -4.496773 0.907730 5 1 0 0.315258 -5.047122 0.678526 6 6 0 -0.514726 -3.923997 -1.710175 7 1 0 -0.353470 -3.269805 -2.574616 8 1 0 0.108083 -4.816592 -1.838608 9 1 0 -1.565436 -4.231106 -1.711302 10 6 0 -1.031160 -1.972265 -0.215122 11 6 0 -0.516085 -0.659488 -0.289541 12 6 0 -1.455650 0.382227 -0.081645 13 7 0 -2.737170 0.119447 0.209042 14 6 0 -3.118278 -1.161115 0.220663 15 7 0 -2.329010 -2.215967 0.013809 16 7 0 -4.464818 -1.424822 0.509744 17 6 0 -4.883159 -2.827959 0.660632 18 1 0 -4.234792 -3.296696 1.402422 19 1 0 -5.915407 -2.841278 1.004545 20 1 0 -4.799138 -3.384604 -0.278370 21 16 0 -5.679706 -0.314973 -0.052745 22 6 0 -5.571174 1.046847 1.117251 23 1 0 -6.351879 1.755108 0.828904 24 1 0 -5.759212 0.654735 2.117863 25 1 0 -4.579401 1.487189 1.031714 26 8 0 -5.332917 0.170740 -1.386938 27 8 0 -6.951177 -1.004995 0.177992 28 6 0 -1.124212 1.834506 -0.151516 29 6 0 -1.601312 2.696849 0.847706 30 6 0 -1.352975 4.066434 0.795266 31 6 0 -0.636126 4.570616 -0.283637 32 6 0 -0.162279 3.749606 -1.300394 33 6 0 -0.404533 2.380740 -1.224425 34 1 0 -0.038422 1.734472 -2.014493 35 1 0 0.386186 4.183373 -2.129526 36 9 0 -0.395679 5.895858 -0.347340 37 1 0 -1.705025 4.740459 1.569189 38 1 0 -2.163990 2.283582 1.678784 39 6 0 0.927134 -0.432664 -0.542320 40 6 0 1.743352 0.326650 0.196736 41 6 0 3.209651 0.509494 -0.085586 42 6 0 4.058737 -0.027477 1.082658 43 6 0 5.578439 0.028103 0.889114 44 6 0 6.076939 -0.959057 -0.183722 45 6 0 7.577161 -0.899875 -0.364582 46 8 0 7.974820 -1.431346 -1.537901 47 1 0 8.949963 -1.377168 -1.552323 48 8 0 8.368294 -0.442860 0.440682 49 1 0 5.822937 -1.982024 0.126554 50 1 0 5.601057 -0.794831 -1.156596 51 8 0 6.156110 -0.264636 2.148264 52 1 0 7.120970 -0.214322 2.015594 53 1 0 5.873296 1.047291 0.574674 54 1 0 3.824481 0.555941 1.980611 55 1 0 3.773359 -1.066351 1.291313 56 8 0 3.403571 1.913595 -0.285703 57 1 0 4.356566 2.083923 -0.344691 58 1 0 3.458898 -0.040360 -1.009452 59 1 0 1.366575 0.868994 1.062467 60 1 0 1.350389 -0.954187 -1.401957 61 1 0 0.881582 -2.898837 -0.429113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687847 0.0545328 0.0438285 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.8635573257 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001367 0.000353 0.002360 Ang= -0.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634065 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066269 0.000078576 -0.000221969 2 6 0.000063101 0.000013445 -0.000043818 3 1 0.000014943 0.000014466 0.000014558 4 1 0.000020997 -0.000015296 0.000052975 5 1 -0.000020954 0.000032944 -0.000013385 6 6 0.000122623 -0.000072362 -0.000006636 7 1 -0.000041477 0.000094596 -0.000065450 8 1 0.000020696 -0.000011323 -0.000009642 9 1 -0.000004877 0.000001147 0.000027958 10 6 0.000057694 0.000000049 0.000261258 11 6 -0.000191574 -0.000028706 0.000021471 12 6 -0.000048119 -0.000300670 -0.000013332 13 7 0.000083079 0.000111555 -0.000050692 14 6 -0.000065512 0.000089438 0.000184719 15 7 0.000078182 -0.000098501 -0.000148454 16 7 -0.000086932 0.000124105 0.000119536 17 6 -0.000001238 -0.000106662 0.000011424 18 1 -0.000010922 -0.000068514 0.000054896 19 1 0.000009526 -0.000020654 -0.000020366 20 1 0.000016866 0.000054307 -0.000110096 21 16 0.000005424 -0.000093289 -0.000369197 22 6 0.000043267 -0.000023668 0.000019704 23 1 -0.000020250 0.000009012 0.000025251 24 1 0.000030697 -0.000014262 -0.000023511 25 1 0.000017727 0.000011807 0.000027230 26 8 -0.000138298 0.000105677 -0.000009773 27 8 0.000093570 0.000012659 0.000247754 28 6 0.000193844 0.000109772 -0.000077260 29 6 -0.000084711 0.000001274 0.000148890 30 6 -0.000008208 0.000010934 -0.000117045 31 6 0.000057756 -0.000008184 0.000013788 32 6 -0.000088000 0.000007232 0.000010522 33 6 -0.000064885 0.000084283 -0.000038642 34 1 0.000031746 0.000010373 -0.000009365 35 1 0.000008688 -0.000009559 -0.000006854 36 9 0.000004551 -0.000007037 0.000003830 37 1 0.000001874 -0.000005186 -0.000003102 38 1 0.000001098 -0.000014263 -0.000006409 39 6 0.000100357 0.000008565 0.000107245 40 6 -0.000135884 -0.000149460 0.000031186 41 6 -0.000043841 0.000128031 0.000119405 42 6 0.000083454 -0.000061384 0.000003182 43 6 -0.000069029 0.000150169 -0.000083553 44 6 0.000006709 0.000027984 -0.000036733 45 6 0.000055652 0.000023001 0.000087716 46 8 -0.000047581 0.000050752 0.000001935 47 1 -0.000051031 -0.000030678 0.000000836 48 8 0.000072478 -0.000063770 -0.000060267 49 1 0.000024288 -0.000000428 0.000009743 50 1 0.000000390 -0.000014514 0.000037752 51 8 -0.000074414 -0.000118788 -0.000007817 52 1 0.000010121 -0.000008858 -0.000010885 53 1 0.000089166 -0.000037087 0.000105037 54 1 -0.000023080 -0.000005143 -0.000028604 55 1 -0.000017526 0.000015215 0.000017462 56 8 0.000056855 -0.000025865 -0.000156804 57 1 -0.000049627 0.000058803 -0.000014292 58 1 0.000040852 0.000005488 0.000047469 59 1 -0.000034416 -0.000029722 -0.000006874 60 1 -0.000014030 -0.000058590 -0.000044276 61 1 -0.000015588 0.000056767 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369197 RMS 0.000078858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000322212 RMS 0.000067192 Search for a local minimum. Step number 70 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 56 54 58 61 60 63 62 65 66 67 64 68 69 70 DE= -1.10D-04 DEPred=-1.10D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.4077D-01 4.4556D-01 Trust test= 9.95D-01 RLast= 1.49D-01 DXMaxT set to 1.41D-01 ITU= 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 ITU= -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00038 0.00150 0.00202 0.00249 Eigenvalues --- 0.00257 0.00260 0.00297 0.00401 0.00435 Eigenvalues --- 0.00491 0.00497 0.00608 0.00621 0.00829 Eigenvalues --- 0.01108 0.01356 0.01442 0.01503 0.01584 Eigenvalues --- 0.01668 0.01731 0.01763 0.01765 0.01767 Eigenvalues --- 0.01770 0.01798 0.01825 0.01944 0.01961 Eigenvalues --- 0.02183 0.02326 0.02735 0.02885 0.03194 Eigenvalues --- 0.03267 0.03368 0.03677 0.04146 0.04334 Eigenvalues --- 0.04434 0.04640 0.04756 0.04781 0.05010 Eigenvalues --- 0.05077 0.05145 0.05230 0.05419 0.05464 Eigenvalues --- 0.05502 0.05545 0.05656 0.06126 0.06409 Eigenvalues --- 0.07039 0.07200 0.07400 0.07559 0.08795 Eigenvalues --- 0.09053 0.09158 0.09932 0.11885 0.12692 Eigenvalues --- 0.13791 0.14195 0.14879 0.15208 0.15382 Eigenvalues --- 0.15505 0.15565 0.15879 0.15903 0.15942 Eigenvalues --- 0.15975 0.15993 0.15995 0.16004 0.16033 Eigenvalues --- 0.16071 0.16084 0.16121 0.16169 0.16249 Eigenvalues --- 0.16667 0.16929 0.17371 0.17641 0.17858 Eigenvalues --- 0.17929 0.18164 0.19080 0.19995 0.20165 Eigenvalues --- 0.21163 0.21628 0.22071 0.22399 0.23013 Eigenvalues --- 0.23435 0.23824 0.24196 0.24377 0.24645 Eigenvalues --- 0.24940 0.25043 0.25260 0.25907 0.26105 Eigenvalues --- 0.26189 0.26920 0.27124 0.27269 0.27916 Eigenvalues --- 0.28003 0.28291 0.28455 0.28595 0.28748 Eigenvalues --- 0.28902 0.29180 0.29896 0.30636 0.31364 Eigenvalues --- 0.32142 0.33100 0.33331 0.33825 0.34350 Eigenvalues --- 0.34460 0.34580 0.34658 0.34713 0.34732 Eigenvalues --- 0.34752 0.34775 0.34787 0.34801 0.34806 Eigenvalues --- 0.34810 0.34812 0.34814 0.34818 0.34822 Eigenvalues --- 0.34824 0.34848 0.34859 0.34914 0.34927 Eigenvalues --- 0.34967 0.35076 0.35343 0.35621 0.35720 Eigenvalues --- 0.37634 0.38326 0.38670 0.39732 0.40038 Eigenvalues --- 0.40311 0.40963 0.41276 0.41680 0.41908 Eigenvalues --- 0.42031 0.44067 0.44777 0.45594 0.46944 Eigenvalues --- 0.48075 0.53746 0.57312 0.59138 0.60907 Eigenvalues --- 0.70854 0.80607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 RFO step: Lambda=-2.80351512D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04141 0.00335 0.95524 Iteration 1 RMS(Cart)= 0.01021622 RMS(Int)= 0.00004062 Iteration 2 RMS(Cart)= 0.00005563 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90872 0.00001 -0.00039 0.00018 -0.00021 2.90851 R2 2.91306 -0.00008 0.00014 0.00002 0.00017 2.91323 R3 2.87755 -0.00028 -0.00082 0.00016 -0.00065 2.87689 R4 2.06837 -0.00002 -0.00005 0.00003 -0.00003 2.06834 R5 2.07096 -0.00001 -0.00006 -0.00001 -0.00007 2.07089 R6 2.06682 0.00004 0.00002 -0.00001 0.00001 2.06683 R7 2.07093 -0.00001 0.00000 0.00004 0.00004 2.07097 R8 2.07115 0.00012 0.00040 -0.00013 0.00027 2.07142 R9 2.07105 -0.00001 0.00001 0.00002 0.00003 2.07108 R10 2.06863 0.00002 0.00016 -0.00006 0.00010 2.06873 R11 2.66861 -0.00015 0.00016 -0.00005 0.00011 2.66872 R12 2.53267 -0.00016 -0.00064 0.00001 -0.00063 2.53204 R13 2.67993 0.00013 -0.00023 0.00009 -0.00014 2.67979 R14 2.80179 0.00000 -0.00030 0.00001 -0.00029 2.80150 R15 2.53241 0.00021 0.00051 -0.00011 0.00040 2.53281 R16 2.81807 0.00012 0.00031 -0.00003 0.00028 2.81835 R17 2.52490 0.00013 0.00016 0.00000 0.00016 2.52506 R18 2.52011 -0.00012 0.00004 -0.00012 -0.00008 2.52003 R19 2.64985 -0.00005 -0.00023 -0.00014 -0.00038 2.64947 R20 2.78154 -0.00003 0.00002 -0.00004 -0.00002 2.78152 R21 3.28623 0.00004 -0.00035 -0.00012 -0.00048 3.28575 R22 2.06175 0.00007 0.00005 0.00005 0.00010 2.06185 R23 2.05624 -0.00001 -0.00001 0.00006 0.00005 2.05629 R24 2.06892 -0.00004 -0.00008 0.00000 -0.00008 2.06884 R25 3.39900 0.00001 0.00000 0.00002 0.00001 3.39901 R26 2.76201 0.00016 0.00019 0.00012 0.00031 2.76232 R27 2.76831 0.00026 0.00043 0.00003 0.00047 2.76877 R28 2.06515 -0.00001 -0.00002 -0.00003 -0.00005 2.06510 R29 2.06174 0.00002 0.00003 0.00000 0.00003 2.06177 R30 2.05697 -0.00004 -0.00002 0.00003 0.00002 2.05698 R31 2.65216 -0.00009 -0.00036 -0.00004 -0.00040 2.65176 R32 2.65064 0.00010 0.00022 -0.00002 0.00021 2.65084 R33 2.63221 0.00010 0.00029 -0.00003 0.00026 2.63247 R34 2.05110 0.00000 0.00003 0.00000 0.00002 2.05113 R35 2.62672 -0.00002 -0.00012 0.00004 -0.00007 2.62665 R36 2.05034 0.00000 0.00000 -0.00001 -0.00001 2.05033 R37 2.62691 0.00005 0.00018 -0.00002 0.00015 2.62706 R38 2.54808 -0.00001 0.00001 0.00009 0.00010 2.54818 R39 2.63090 -0.00001 -0.00007 0.00002 -0.00005 2.63085 R40 2.04966 -0.00001 -0.00001 0.00001 -0.00001 2.04965 R41 2.04921 -0.00003 -0.00003 0.00003 0.00001 2.04921 R42 2.52756 0.00001 0.00009 -0.00032 -0.00023 2.52733 R43 2.06154 -0.00001 0.00000 -0.00002 -0.00001 2.06153 R44 2.84287 -0.00010 -0.00034 0.00006 -0.00028 2.84259 R45 2.05762 -0.00002 -0.00002 0.00002 -0.00001 2.05762 R46 2.91170 0.00008 0.00040 -0.00005 0.00035 2.91205 R47 2.70512 0.00017 0.00061 -0.00019 0.00041 2.70553 R48 2.08555 -0.00002 -0.00017 -0.00001 -0.00019 2.08536 R49 2.89692 -0.00002 -0.00027 -0.00002 -0.00029 2.89663 R50 2.07145 -0.00001 -0.00009 0.00000 -0.00009 2.07136 R51 2.07374 0.00001 0.00009 0.00000 0.00009 2.07383 R52 2.91163 -0.00005 -0.00008 0.00006 -0.00002 2.91161 R53 2.67572 0.00011 0.00052 -0.00040 0.00012 2.67584 R54 2.09117 -0.00012 -0.00061 -0.00004 -0.00065 2.09051 R55 2.85772 -0.00002 -0.00003 0.00007 0.00004 2.85776 R56 2.07633 0.00001 0.00004 0.00002 0.00006 2.07639 R57 2.07002 -0.00001 0.00003 -0.00006 -0.00003 2.06999 R58 2.54747 0.00009 0.00022 0.00011 0.00033 2.54780 R59 2.30144 0.00010 0.00008 0.00002 0.00010 2.30154 R60 1.84580 0.00005 0.00009 0.00001 0.00009 1.84589 R61 1.84293 0.00000 -0.00005 -0.00007 -0.00011 1.84282 R62 1.83283 0.00001 0.00000 0.00001 0.00001 1.83284 A1 1.93973 0.00002 -0.00017 0.00003 -0.00014 1.93958 A2 1.93740 -0.00001 0.00179 -0.00048 0.00131 1.93871 A3 1.88005 0.00002 0.00071 -0.00055 0.00015 1.88020 A4 1.92223 -0.00003 -0.00167 0.00062 -0.00106 1.92118 A5 1.89265 -0.00001 -0.00032 0.00054 0.00022 1.89287 A6 1.89005 0.00000 -0.00033 -0.00016 -0.00049 1.88956 A7 1.94305 0.00001 0.00006 0.00007 0.00013 1.94318 A8 1.93014 0.00006 0.00076 -0.00021 0.00055 1.93069 A9 1.92182 -0.00007 -0.00058 0.00000 -0.00058 1.92124 A10 1.88716 -0.00003 -0.00032 0.00016 -0.00016 1.88700 A11 1.88524 0.00003 0.00015 -0.00009 0.00006 1.88529 A12 1.89502 -0.00001 -0.00007 0.00006 -0.00001 1.89502 A13 1.94804 0.00001 0.00043 -0.00018 0.00025 1.94829 A14 1.92561 -0.00004 -0.00002 0.00019 0.00017 1.92578 A15 1.92557 0.00002 -0.00007 0.00020 0.00013 1.92570 A16 1.88609 0.00002 0.00005 -0.00012 -0.00007 1.88602 A17 1.88375 -0.00001 -0.00009 -0.00011 -0.00020 1.88354 A18 1.89320 0.00000 -0.00032 0.00002 -0.00031 1.89289 A19 2.14659 -0.00030 -0.00159 0.00030 -0.00128 2.14531 A20 2.00573 0.00016 0.00135 -0.00027 0.00108 2.00681 A21 2.13087 0.00014 0.00023 -0.00003 0.00020 2.13106 A22 2.01915 -0.00007 -0.00019 0.00003 -0.00017 2.01898 A23 2.10162 -0.00025 -0.00056 0.00008 -0.00048 2.10114 A24 2.16220 0.00032 0.00077 -0.00012 0.00065 2.16285 A25 2.11920 -0.00004 0.00019 0.00005 0.00024 2.11944 A26 2.16668 0.00018 0.00020 -0.00016 0.00003 2.16671 A27 1.99728 -0.00013 -0.00037 0.00012 -0.00025 1.99703 A28 2.05171 -0.00004 -0.00023 -0.00014 -0.00037 2.05134 A29 2.19930 -0.00004 -0.00007 0.00021 0.00014 2.19945 A30 2.04422 0.00023 0.00037 0.00003 0.00040 2.04462 A31 2.03930 -0.00019 -0.00031 -0.00024 -0.00055 2.03875 A32 2.04406 0.00006 0.00018 -0.00007 0.00010 2.04416 A33 2.06386 -0.00017 -0.00003 -0.00008 -0.00011 2.06375 A34 2.07620 0.00014 0.00021 0.00047 0.00068 2.07688 A35 2.02973 0.00004 0.00024 0.00011 0.00035 2.03007 A36 1.88635 0.00011 0.00029 0.00001 0.00030 1.88666 A37 1.88987 0.00000 0.00004 -0.00003 0.00000 1.88987 A38 1.95513 -0.00019 -0.00080 -0.00001 -0.00082 1.95431 A39 1.92156 -0.00002 0.00017 -0.00019 -0.00002 1.92154 A40 1.89556 0.00004 0.00032 0.00003 0.00035 1.89591 A41 1.91523 0.00006 0.00000 0.00019 0.00019 1.91541 A42 1.80354 0.00016 0.00050 -0.00010 0.00039 1.80394 A43 1.91941 -0.00006 -0.00022 0.00006 -0.00016 1.91924 A44 1.82843 -0.00011 -0.00057 -0.00035 -0.00092 1.82751 A45 1.90483 0.00005 0.00030 0.00009 0.00039 1.90522 A46 1.88236 -0.00003 0.00002 0.00020 0.00022 1.88258 A47 2.10162 0.00001 0.00003 0.00007 0.00010 2.10172 A48 1.85038 -0.00006 -0.00042 -0.00021 -0.00063 1.84975 A49 1.89027 0.00006 0.00038 0.00006 0.00044 1.89071 A50 1.88615 0.00000 0.00002 0.00018 0.00020 1.88635 A51 1.93028 0.00000 0.00003 0.00002 0.00005 1.93032 A52 1.94764 0.00002 -0.00002 0.00001 -0.00002 1.94763 A53 1.95465 -0.00002 0.00000 -0.00006 -0.00005 1.95460 A54 2.08227 0.00000 0.00034 0.00019 0.00054 2.08281 A55 2.12836 -0.00001 -0.00056 -0.00025 -0.00081 2.12755 A56 2.07115 0.00001 0.00023 0.00003 0.00027 2.07142 A57 2.11384 -0.00001 -0.00018 -0.00005 -0.00023 2.11361 A58 2.07994 0.00001 0.00017 0.00001 0.00019 2.08012 A59 2.08936 0.00000 0.00000 0.00004 0.00004 2.08939 A60 2.06896 0.00000 0.00001 0.00005 0.00006 2.06902 A61 2.12483 0.00000 -0.00001 -0.00006 -0.00006 2.12477 A62 2.08939 0.00000 0.00000 0.00001 0.00001 2.08940 A63 2.12856 0.00002 0.00013 -0.00003 0.00010 2.12867 A64 2.07731 -0.00002 -0.00006 0.00002 -0.00004 2.07727 A65 2.07731 0.00000 -0.00007 0.00000 -0.00007 2.07724 A66 2.07314 -0.00003 -0.00014 -0.00002 -0.00016 2.07298 A67 2.08898 0.00000 -0.00007 -0.00001 -0.00007 2.08890 A68 2.12107 0.00002 0.00021 0.00003 0.00024 2.12130 A69 2.11054 0.00001 -0.00005 0.00001 -0.00005 2.11049 A70 2.09259 0.00000 -0.00012 -0.00010 -0.00022 2.09237 A71 2.07999 -0.00001 0.00018 0.00009 0.00027 2.08026 A72 2.19773 0.00020 0.00093 -0.00006 0.00087 2.19860 A73 2.02514 -0.00002 0.00002 0.00017 0.00020 2.02534 A74 2.06013 -0.00017 -0.00097 -0.00011 -0.00109 2.05904 A75 2.16530 -0.00007 -0.00036 0.00013 -0.00022 2.16508 A76 2.10706 0.00007 0.00027 0.00019 0.00046 2.10752 A77 2.01080 0.00000 0.00009 -0.00032 -0.00024 2.01057 A78 1.93101 -0.00009 -0.00059 -0.00012 -0.00071 1.93030 A79 1.85197 0.00007 0.00023 0.00006 0.00029 1.85226 A80 1.89301 -0.00003 -0.00032 0.00039 0.00007 1.89308 A81 1.95323 0.00000 -0.00034 0.00000 -0.00034 1.95289 A82 1.91412 0.00006 0.00052 -0.00036 0.00016 1.91429 A83 1.91885 -0.00001 0.00048 0.00006 0.00054 1.91939 A84 2.02409 0.00004 -0.00011 -0.00002 -0.00013 2.02396 A85 1.89426 0.00000 -0.00014 0.00029 0.00015 1.89441 A86 1.90792 -0.00002 -0.00017 -0.00031 -0.00047 1.90745 A87 1.87128 -0.00003 -0.00041 0.00000 -0.00041 1.87087 A88 1.89244 0.00000 0.00038 0.00002 0.00040 1.89285 A89 1.86767 0.00002 0.00050 0.00002 0.00052 1.86819 A90 1.96646 0.00001 0.00018 0.00019 0.00037 1.96683 A91 1.85946 0.00008 0.00025 -0.00013 0.00012 1.85958 A92 1.91072 -0.00006 -0.00114 -0.00025 -0.00138 1.90933 A93 1.93343 -0.00010 -0.00078 -0.00004 -0.00082 1.93262 A94 1.88181 0.00007 0.00143 0.00005 0.00148 1.88329 A95 1.91176 -0.00001 0.00000 0.00017 0.00017 1.91193 A96 1.95970 -0.00013 -0.00007 -0.00003 -0.00010 1.95959 A97 1.90189 0.00000 -0.00059 0.00003 -0.00056 1.90133 A98 1.96254 0.00006 0.00076 -0.00018 0.00058 1.96312 A99 1.87501 0.00003 -0.00007 -0.00008 -0.00015 1.87486 A100 1.89536 0.00007 0.00025 0.00011 0.00036 1.89572 A101 1.86498 -0.00002 -0.00033 0.00018 -0.00016 1.86482 A102 1.96200 0.00006 0.00010 0.00013 0.00023 1.96223 A103 2.18958 -0.00010 -0.00007 -0.00004 -0.00011 2.18947 A104 2.13154 0.00004 -0.00003 -0.00009 -0.00012 2.13143 A105 1.86031 0.00004 0.00012 0.00000 0.00012 1.86043 A106 1.84626 0.00002 0.00001 -0.00015 -0.00014 1.84612 A107 1.89006 0.00005 -0.00023 -0.00005 -0.00028 1.88978 D1 3.09771 0.00002 0.00498 -0.00190 0.00308 3.10079 D2 -1.08710 0.00003 0.00512 -0.00178 0.00334 -1.08375 D3 1.00727 0.00002 0.00514 -0.00183 0.00331 1.01058 D4 -1.03971 -0.00002 0.00398 -0.00143 0.00255 -1.03716 D5 1.05867 0.00000 0.00412 -0.00131 0.00281 1.06148 D6 -3.13015 -0.00001 0.00414 -0.00136 0.00278 -3.12737 D7 1.02675 0.00000 0.00503 -0.00223 0.00281 1.02956 D8 3.12513 0.00001 0.00518 -0.00211 0.00307 3.12820 D9 -1.06369 0.00000 0.00520 -0.00216 0.00303 -1.06066 D10 -3.08688 -0.00002 -0.00137 0.00063 -0.00074 -3.08762 D11 -0.98960 -0.00002 -0.00103 0.00048 -0.00055 -0.99015 D12 1.10200 -0.00003 -0.00149 0.00075 -0.00074 1.10126 D13 1.04184 0.00000 -0.00236 0.00079 -0.00157 1.04027 D14 3.13912 0.00000 -0.00202 0.00064 -0.00138 3.13774 D15 -1.05247 -0.00001 -0.00248 0.00091 -0.00157 -1.05403 D16 -1.02352 0.00002 -0.00080 0.00030 -0.00050 -1.02402 D17 1.07376 0.00002 -0.00047 0.00016 -0.00031 1.07345 D18 -3.11783 0.00000 -0.00093 0.00043 -0.00050 -3.11832 D19 2.19525 0.00001 0.02155 -0.00726 0.01428 2.20953 D20 -0.94684 -0.00002 0.01817 -0.00601 0.01216 -0.93469 D21 -1.93211 0.00001 0.02139 -0.00713 0.01426 -1.91785 D22 1.20898 -0.00002 0.01801 -0.00587 0.01214 1.22112 D23 0.13485 -0.00001 0.01985 -0.00622 0.01363 0.14848 D24 -3.00725 -0.00004 0.01647 -0.00496 0.01151 -2.99574 D25 -3.12234 -0.00006 -0.00524 0.00179 -0.00346 -3.12579 D26 -0.00238 -0.00006 -0.00482 0.00129 -0.00354 -0.00592 D27 0.01979 -0.00003 -0.00163 0.00044 -0.00118 0.01861 D28 3.13975 -0.00003 -0.00121 -0.00005 -0.00126 3.13849 D29 3.09948 0.00008 0.00509 -0.00093 0.00416 3.10364 D30 -0.04261 0.00005 0.00174 0.00031 0.00206 -0.04056 D31 0.03643 -0.00001 0.00019 -0.00102 -0.00083 0.03560 D32 -3.11399 0.00008 0.00314 0.00000 0.00313 -3.11085 D33 -3.08268 -0.00001 -0.00023 -0.00051 -0.00073 -3.08342 D34 0.05008 0.00008 0.00272 0.00051 0.00323 0.05332 D35 -2.22360 0.00004 -0.00075 -0.00022 -0.00097 -2.22456 D36 0.89692 0.00000 -0.00181 -0.00036 -0.00217 0.89475 D37 0.89451 0.00004 -0.00030 -0.00076 -0.00107 0.89344 D38 -2.26816 0.00000 -0.00137 -0.00090 -0.00227 -2.27042 D39 -0.06585 0.00003 0.00103 0.00082 0.00185 -0.06400 D40 3.08376 -0.00006 -0.00165 -0.00010 -0.00176 3.08201 D41 -2.34816 0.00000 0.00115 0.00171 0.00287 -2.34529 D42 0.85102 0.00000 0.00085 0.00218 0.00303 0.85404 D43 0.78516 0.00009 0.00392 0.00267 0.00659 0.79175 D44 -2.29885 0.00009 0.00362 0.00313 0.00674 -2.29210 D45 0.04311 0.00000 -0.00097 0.00002 -0.00095 0.04216 D46 -3.12827 -0.00003 -0.00122 0.00002 -0.00120 -3.12947 D47 0.01123 -0.00004 -0.00042 -0.00059 -0.00101 0.01022 D48 -3.10065 -0.00002 -0.00019 -0.00059 -0.00078 -3.10143 D49 -3.03777 0.00002 0.00183 -0.00198 -0.00015 -3.03792 D50 0.61520 0.00002 0.00088 -0.00305 -0.00217 0.61303 D51 0.07682 0.00000 0.00161 -0.00197 -0.00037 0.07645 D52 -2.55339 -0.00001 0.00066 -0.00304 -0.00239 -2.55578 D53 0.93598 -0.00005 -0.00721 0.00097 -0.00624 0.92974 D54 3.01717 -0.00001 -0.00682 0.00074 -0.00609 3.01109 D55 -1.15163 -0.00005 -0.00731 0.00094 -0.00637 -1.15800 D56 -2.70356 -0.00001 -0.00629 0.00212 -0.00417 -2.70773 D57 -0.62237 0.00003 -0.00591 0.00189 -0.00402 -0.62639 D58 1.49201 -0.00002 -0.00639 0.00209 -0.00430 1.48771 D59 -1.36029 -0.00009 -0.00086 0.00041 -0.00046 -1.36075 D60 0.67130 0.00003 -0.00036 0.00048 0.00012 0.67142 D61 2.95337 -0.00008 -0.00086 0.00036 -0.00051 2.95286 D62 2.28292 -0.00004 -0.00172 -0.00059 -0.00231 2.28062 D63 -1.96867 0.00008 -0.00121 -0.00052 -0.00173 -1.97040 D64 0.31339 -0.00003 -0.00172 -0.00064 -0.00236 0.31104 D65 -3.09888 0.00003 -0.00043 -0.00004 -0.00047 -3.09935 D66 -1.02688 0.00003 -0.00043 -0.00010 -0.00052 -1.02741 D67 1.09409 0.00004 -0.00018 -0.00003 -0.00021 1.09387 D68 1.14241 -0.00001 -0.00056 -0.00009 -0.00065 1.14177 D69 -3.06877 -0.00001 -0.00056 -0.00015 -0.00071 -3.06948 D70 -0.94780 0.00001 -0.00032 -0.00008 -0.00039 -0.94820 D71 -1.16898 -0.00003 -0.00084 -0.00040 -0.00124 -1.17022 D72 0.90302 -0.00004 -0.00084 -0.00046 -0.00130 0.90172 D73 3.02399 -0.00002 -0.00060 -0.00039 -0.00099 3.02300 D74 -3.10303 -0.00001 -0.00050 -0.00003 -0.00053 -3.10355 D75 0.04976 0.00000 -0.00013 0.00003 -0.00010 0.04966 D76 -0.01713 -0.00002 -0.00023 -0.00048 -0.00071 -0.01784 D77 3.13566 0.00000 0.00014 -0.00042 -0.00028 3.13538 D78 3.08714 0.00001 0.00048 -0.00009 0.00040 3.08754 D79 -0.04262 0.00001 0.00045 -0.00023 0.00022 -0.04240 D80 0.00278 0.00001 0.00018 0.00037 0.00054 0.00333 D81 -3.12697 0.00001 0.00015 0.00022 0.00037 -3.12661 D82 0.01717 0.00001 0.00022 0.00018 0.00041 0.01758 D83 -3.12648 0.00001 0.00019 0.00007 0.00026 -3.12622 D84 -3.13567 -0.00001 -0.00014 0.00012 -0.00002 -3.13570 D85 0.00386 -0.00001 -0.00018 0.00001 -0.00017 0.00369 D86 -0.00291 0.00000 -0.00017 0.00025 0.00008 -0.00283 D87 3.13616 0.00000 0.00001 -0.00028 -0.00028 3.13589 D88 3.14070 0.00000 -0.00013 0.00036 0.00022 3.14093 D89 -0.00341 0.00000 0.00004 -0.00017 -0.00013 -0.00354 D90 -0.01099 0.00000 0.00012 -0.00037 -0.00025 -0.01124 D91 3.13287 0.00000 0.00010 -0.00023 -0.00013 3.13274 D92 3.13312 0.00000 -0.00006 0.00017 0.00011 3.13323 D93 -0.00620 0.00000 -0.00007 0.00030 0.00023 -0.00597 D94 0.01094 -0.00001 -0.00012 0.00005 -0.00007 0.01087 D95 3.14079 0.00000 -0.00009 0.00019 0.00010 3.14089 D96 -3.13296 -0.00001 -0.00011 -0.00009 -0.00020 -3.13316 D97 -0.00312 0.00000 -0.00008 0.00005 -0.00002 -0.00314 D98 3.12292 -0.00002 -0.00053 -0.00012 -0.00065 3.12226 D99 -0.02489 -0.00002 -0.00032 -0.00012 -0.00044 -0.02533 D100 0.00278 0.00002 0.00053 0.00002 0.00055 0.00333 D101 3.13815 0.00001 0.00075 0.00002 0.00077 3.13892 D102 -2.05367 -0.00002 -0.00229 0.00153 -0.00076 -2.05443 D103 2.10735 -0.00001 -0.00168 0.00156 -0.00013 2.10723 D104 0.04647 -0.00003 -0.00221 0.00126 -0.00094 0.04552 D105 1.09383 -0.00002 -0.00250 0.00153 -0.00096 1.09287 D106 -1.02834 -0.00001 -0.00189 0.00156 -0.00033 -1.02866 D107 -3.08922 -0.00002 -0.00241 0.00126 -0.00115 -3.09037 D108 3.08532 -0.00002 0.00360 0.00097 0.00457 3.08989 D109 -1.09125 -0.00004 0.00288 0.00118 0.00406 -1.08719 D110 0.94009 -0.00003 0.00332 0.00119 0.00451 0.94460 D111 -1.13653 0.00001 0.00328 0.00097 0.00425 -1.13228 D112 0.97009 -0.00001 0.00256 0.00118 0.00374 0.97383 D113 3.00143 0.00000 0.00300 0.00119 0.00419 3.00562 D114 0.99784 0.00004 0.00403 0.00079 0.00482 1.00266 D115 3.10445 0.00002 0.00331 0.00100 0.00432 3.10877 D116 -1.14739 0.00003 0.00374 0.00102 0.00476 -1.14263 D117 3.00247 0.00002 0.02335 0.00051 0.02386 3.02633 D118 0.89460 0.00009 0.02412 0.00061 0.02473 0.91934 D119 -1.23706 0.00002 0.02335 0.00103 0.02437 -1.21268 D120 -1.20703 -0.00004 0.00154 0.00124 0.00278 -1.20426 D121 2.95255 0.00002 0.00222 0.00126 0.00348 2.95604 D122 0.88677 0.00002 0.00268 0.00126 0.00394 0.89071 D123 2.95723 -0.00004 0.00210 0.00088 0.00298 2.96021 D124 0.83363 0.00002 0.00279 0.00090 0.00368 0.83731 D125 -1.23215 0.00002 0.00325 0.00090 0.00414 -1.22801 D126 0.94630 -0.00004 0.00154 0.00085 0.00238 0.94869 D127 -1.17730 0.00002 0.00222 0.00086 0.00309 -1.17421 D128 3.04011 0.00002 0.00269 0.00086 0.00355 3.04366 D129 -3.13865 0.00002 0.00064 0.00031 0.00095 -3.13770 D130 -1.06358 -0.00002 0.00012 0.00021 0.00032 -1.06326 D131 1.00075 -0.00002 -0.00022 0.00033 0.00012 1.00086 D132 -1.05754 0.00006 0.00054 0.00025 0.00079 -1.05675 D133 1.01752 0.00002 0.00002 0.00014 0.00016 1.01769 D134 3.08185 0.00002 -0.00031 0.00027 -0.00004 3.08181 D135 1.03413 0.00003 0.00097 0.00047 0.00144 1.03557 D136 3.10920 0.00000 0.00045 0.00036 0.00081 3.11001 D137 -1.10966 0.00000 0.00012 0.00049 0.00060 -1.10905 D138 -3.12840 0.00002 0.00206 0.00004 0.00210 -3.12630 D139 1.01035 0.00001 0.00214 -0.00009 0.00205 1.01240 D140 -1.06330 -0.00001 0.00085 -0.00024 0.00062 -1.06269 D141 -2.81243 -0.00003 -0.00102 0.00236 0.00134 -2.81109 D142 0.34007 -0.00003 -0.00118 0.00268 0.00150 0.34158 D143 1.37996 0.00003 -0.00020 0.00240 0.00220 1.38216 D144 -1.75072 0.00003 -0.00036 0.00272 0.00236 -1.74836 D145 -0.63122 0.00001 0.00010 0.00218 0.00228 -0.62894 D146 2.52129 0.00000 -0.00006 0.00251 0.00245 2.52373 D147 -3.10863 0.00002 0.00081 0.00042 0.00124 -3.10739 D148 0.02246 0.00002 0.00097 0.00011 0.00108 0.02354 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.050620 0.001800 NO RMS Displacement 0.010218 0.001200 NO Predicted change in Energy=-5.311178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.167730 -3.211716 -0.394122 2 6 0 -0.333342 -4.177721 0.792591 3 1 0 -0.053155 -3.699601 1.738013 4 1 0 -1.371428 -4.512077 0.875107 5 1 0 0.306589 -5.056599 0.654452 6 6 0 -0.507421 -3.906396 -1.727766 7 1 0 -0.339954 -3.242116 -2.583469 8 1 0 0.115804 -4.797783 -1.862527 9 1 0 -1.558222 -4.213140 -1.740078 10 6 0 -1.032735 -1.971730 -0.215634 11 6 0 -0.516825 -0.659130 -0.288470 12 6 0 -1.455841 0.382696 -0.079167 13 7 0 -2.737930 0.120406 0.210435 14 6 0 -3.119140 -1.160215 0.221590 15 7 0 -2.330112 -2.215122 0.014373 16 7 0 -4.465337 -1.424474 0.510791 17 6 0 -4.883074 -2.827875 0.660813 18 1 0 -4.230366 -3.298896 1.397409 19 1 0 -5.913249 -2.841806 1.010951 20 1 0 -4.804845 -3.381429 -0.280467 21 16 0 -5.681106 -0.313846 -0.047460 22 6 0 -5.573099 1.044882 1.126184 23 1 0 -6.354391 1.753078 0.839361 24 1 0 -5.760768 0.650426 2.125960 25 1 0 -4.581705 1.486290 1.041640 26 8 0 -5.335697 0.175377 -1.380910 27 8 0 -6.951543 -1.006527 0.182570 28 6 0 -1.124585 1.835076 -0.150987 29 6 0 -1.595999 2.698075 0.850071 30 6 0 -1.346694 4.067545 0.795544 31 6 0 -0.635240 4.570558 -0.287418 32 6 0 -0.167578 3.748717 -1.306474 33 6 0 -0.410469 2.380112 -1.228356 34 1 0 -0.049289 1.732852 -2.019884 35 1 0 0.376678 4.181789 -2.138733 36 9 0 -0.394281 5.895662 -0.353193 37 1 0 -1.694109 4.742267 1.570946 38 1 0 -2.154548 2.285717 1.684395 39 6 0 0.926488 -0.433630 -0.541009 40 6 0 1.744140 0.324452 0.197507 41 6 0 3.210535 0.504336 -0.085424 42 6 0 4.058196 -0.033095 1.083886 43 6 0 5.578015 0.024922 0.893211 44 6 0 6.079976 -0.957103 -0.182704 45 6 0 7.580649 -0.895980 -0.359296 46 8 0 7.982040 -1.420411 -1.534713 47 1 0 8.957295 -1.366571 -1.545691 48 8 0 8.369342 -0.443268 0.450856 49 1 0 5.826181 -1.981472 0.123189 50 1 0 5.606233 -0.789892 -1.156098 51 8 0 6.154026 -0.273279 2.151910 52 1 0 7.118922 -0.219402 2.021359 53 1 0 5.870876 1.046143 0.584777 54 1 0 3.821891 0.549013 1.982093 55 1 0 3.773450 -1.072647 1.290259 56 8 0 3.407472 1.908103 -0.286512 57 1 0 4.359783 2.073096 -0.367630 58 1 0 3.458628 -0.047145 -1.008511 59 1 0 1.369010 0.867842 1.063292 60 1 0 1.349810 -0.956214 -1.399961 61 1 0 0.880263 -2.897438 -0.424282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1688025 0.0544969 0.0438176 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5342720839 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000533 0.000036 0.000054 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634568 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006261 -0.000023115 -0.000049843 2 6 -0.000002458 0.000018650 0.000003329 3 1 0.000012842 0.000007257 -0.000004110 4 1 0.000010597 -0.000005817 0.000021398 5 1 0.000010048 0.000014869 0.000000066 6 6 0.000017158 -0.000019557 -0.000032275 7 1 -0.000013642 0.000032280 -0.000028851 8 1 0.000020728 -0.000014314 -0.000012695 9 1 0.000020797 -0.000011928 0.000006981 10 6 -0.000013238 -0.000048266 0.000053346 11 6 -0.000010739 -0.000030169 -0.000011745 12 6 -0.000095821 0.000053479 0.000033347 13 7 0.000035831 -0.000058517 -0.000051865 14 6 0.000072742 0.000050101 0.000062316 15 7 -0.000058515 -0.000002416 -0.000027365 16 7 -0.000004830 0.000004068 0.000022998 17 6 0.000064305 -0.000059075 0.000020812 18 1 -0.000015328 0.000014115 0.000006334 19 1 -0.000035349 0.000004093 -0.000007326 20 1 0.000007811 0.000006393 -0.000007089 21 16 -0.000107997 -0.000002585 0.000018255 22 6 0.000012205 0.000015562 0.000006992 23 1 0.000016313 -0.000000860 -0.000021928 24 1 0.000001593 0.000002745 0.000006371 25 1 -0.000014985 0.000017302 0.000013078 26 8 0.000077147 -0.000026882 0.000031566 27 8 0.000030725 0.000043900 -0.000066724 28 6 0.000026330 0.000033398 -0.000021228 29 6 -0.000028838 -0.000017941 0.000024776 30 6 0.000004118 0.000007664 -0.000036544 31 6 0.000035945 0.000034355 0.000001505 32 6 -0.000016918 -0.000016220 -0.000002267 33 6 -0.000013596 -0.000036192 -0.000007480 34 1 -0.000001024 0.000000498 -0.000001885 35 1 0.000002379 0.000001194 -0.000000008 36 9 -0.000006793 -0.000026466 0.000029025 37 1 0.000002882 -0.000001004 -0.000007604 38 1 0.000009887 -0.000007523 -0.000001597 39 6 -0.000007944 0.000086278 0.000119988 40 6 0.000001106 -0.000098492 -0.000175185 41 6 0.000004876 -0.000036091 0.000026958 42 6 -0.000021048 0.000010913 0.000044582 43 6 0.000009613 0.000069743 0.000041668 44 6 -0.000017188 0.000029356 -0.000026502 45 6 -0.000034987 -0.000016318 0.000038281 46 8 0.000047897 -0.000002662 0.000005219 47 1 0.000002236 0.000003023 -0.000003420 48 8 -0.000003508 0.000018321 -0.000021710 49 1 0.000006627 0.000003769 -0.000003364 50 1 -0.000020728 0.000005097 0.000015496 51 8 0.000047883 -0.000085209 -0.000024205 52 1 -0.000025552 -0.000056484 0.000001073 53 1 -0.000011141 -0.000009404 -0.000019573 54 1 -0.000005684 0.000006596 -0.000006859 55 1 -0.000000368 -0.000021561 -0.000000456 56 8 0.000002049 0.000019768 -0.000056376 57 1 0.000006390 0.000015214 -0.000002010 58 1 0.000018750 0.000038453 0.000026101 59 1 -0.000002699 0.000001146 0.000015371 60 1 0.000004399 0.000017784 0.000001747 61 1 -0.000047028 0.000047683 0.000041112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175185 RMS 0.000034252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000183647 RMS 0.000025038 Search for a local minimum. Step number 71 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 59 58 61 60 63 62 65 66 67 64 68 69 70 71 DE= -5.03D-06 DEPred=-5.31D-06 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 2.3674D-01 1.8087D-01 Trust test= 9.47D-01 RLast= 6.03D-02 DXMaxT set to 1.81D-01 ITU= 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00070 0.00166 0.00186 0.00251 Eigenvalues --- 0.00252 0.00277 0.00324 0.00334 0.00471 Eigenvalues --- 0.00496 0.00509 0.00561 0.00698 0.00764 Eigenvalues --- 0.01197 0.01370 0.01407 0.01507 0.01587 Eigenvalues --- 0.01666 0.01757 0.01762 0.01765 0.01769 Eigenvalues --- 0.01773 0.01796 0.01831 0.01941 0.01953 Eigenvalues --- 0.02125 0.02303 0.02817 0.03083 0.03148 Eigenvalues --- 0.03265 0.03522 0.03717 0.04236 0.04340 Eigenvalues --- 0.04414 0.04633 0.04687 0.04757 0.05012 Eigenvalues --- 0.05150 0.05217 0.05235 0.05423 0.05455 Eigenvalues --- 0.05496 0.05565 0.05729 0.06118 0.06422 Eigenvalues --- 0.07044 0.07311 0.07449 0.07788 0.08807 Eigenvalues --- 0.09098 0.09187 0.09872 0.11781 0.12061 Eigenvalues --- 0.13033 0.14229 0.14771 0.15051 0.15345 Eigenvalues --- 0.15641 0.15702 0.15820 0.15929 0.15965 Eigenvalues --- 0.15992 0.15994 0.16004 0.16007 0.16033 Eigenvalues --- 0.16070 0.16084 0.16184 0.16328 0.16377 Eigenvalues --- 0.16704 0.16792 0.17115 0.17407 0.17759 Eigenvalues --- 0.17915 0.18410 0.18634 0.19496 0.20154 Eigenvalues --- 0.21238 0.21662 0.22241 0.22380 0.23045 Eigenvalues --- 0.23516 0.23795 0.24273 0.24359 0.24612 Eigenvalues --- 0.24848 0.25165 0.25412 0.25850 0.26071 Eigenvalues --- 0.26102 0.26764 0.26930 0.27219 0.27880 Eigenvalues --- 0.28078 0.28302 0.28491 0.28593 0.28822 Eigenvalues --- 0.29033 0.29272 0.30153 0.30630 0.31804 Eigenvalues --- 0.32673 0.33187 0.33396 0.33873 0.34396 Eigenvalues --- 0.34518 0.34568 0.34700 0.34710 0.34740 Eigenvalues --- 0.34768 0.34792 0.34794 0.34806 0.34810 Eigenvalues --- 0.34812 0.34814 0.34817 0.34819 0.34827 Eigenvalues --- 0.34837 0.34844 0.34861 0.34900 0.34973 Eigenvalues --- 0.35049 0.35170 0.35515 0.35572 0.35737 Eigenvalues --- 0.38007 0.38300 0.38703 0.39787 0.39956 Eigenvalues --- 0.40331 0.40881 0.41474 0.41734 0.41895 Eigenvalues --- 0.42278 0.42896 0.44983 0.45894 0.46857 Eigenvalues --- 0.48524 0.50647 0.54933 0.61505 0.63008 Eigenvalues --- 0.67677 0.80996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 RFO step: Lambda=-4.22554335D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.02719 0.03616 0.00356 0.93309 Iteration 1 RMS(Cart)= 0.00326516 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90851 0.00000 -0.00017 0.00022 0.00004 2.90855 R2 2.91323 -0.00007 -0.00002 -0.00008 -0.00011 2.91312 R3 2.87689 -0.00006 -0.00016 0.00000 -0.00016 2.87673 R4 2.06834 -0.00002 -0.00002 -0.00005 -0.00008 2.06826 R5 2.07089 0.00001 0.00001 0.00000 0.00001 2.07090 R6 2.06683 0.00002 0.00001 0.00002 0.00003 2.06687 R7 2.07097 -0.00001 -0.00004 0.00000 -0.00003 2.07094 R8 2.07142 0.00004 0.00012 -0.00008 0.00004 2.07146 R9 2.07108 -0.00001 -0.00002 -0.00001 -0.00002 2.07105 R10 2.06873 0.00001 0.00006 -0.00007 -0.00001 2.06872 R11 2.66872 0.00001 0.00005 0.00001 0.00006 2.66878 R12 2.53204 0.00003 -0.00002 0.00007 0.00006 2.53210 R13 2.67979 -0.00003 -0.00008 -0.00002 -0.00010 2.67969 R14 2.80150 0.00000 -0.00001 0.00004 0.00003 2.80153 R15 2.53281 0.00003 0.00011 -0.00001 0.00010 2.53291 R16 2.81835 0.00001 0.00003 0.00000 0.00003 2.81838 R17 2.52506 0.00005 0.00000 0.00002 0.00002 2.52508 R18 2.52003 0.00006 0.00011 0.00000 0.00011 2.52014 R19 2.64947 0.00004 0.00014 0.00005 0.00019 2.64966 R20 2.78152 0.00002 0.00004 0.00005 0.00009 2.78161 R21 3.28575 0.00005 0.00012 -0.00003 0.00009 3.28584 R22 2.06185 -0.00001 -0.00005 0.00000 -0.00005 2.06180 R23 2.05629 -0.00003 -0.00006 0.00001 -0.00005 2.05624 R24 2.06884 -0.00001 0.00000 -0.00001 -0.00001 2.06883 R25 3.39901 -0.00001 -0.00001 0.00000 -0.00002 3.39899 R26 2.76232 -0.00008 -0.00012 0.00000 -0.00011 2.76221 R27 2.76877 -0.00003 -0.00003 -0.00006 -0.00010 2.76868 R28 2.06510 0.00001 0.00003 -0.00001 0.00002 2.06513 R29 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05698 -0.00001 -0.00003 -0.00001 -0.00004 2.05695 R31 2.65176 0.00000 0.00003 -0.00005 -0.00001 2.65175 R32 2.65084 0.00000 0.00002 0.00002 0.00003 2.65087 R33 2.63247 0.00002 0.00003 0.00000 0.00003 2.63250 R34 2.05113 0.00001 0.00000 -0.00001 0.00000 2.05112 R35 2.62665 -0.00002 -0.00004 0.00000 -0.00005 2.62660 R36 2.05033 0.00001 0.00001 0.00000 0.00001 2.05034 R37 2.62706 0.00001 0.00002 -0.00001 0.00002 2.62708 R38 2.54818 -0.00004 -0.00009 0.00001 -0.00008 2.54810 R39 2.63085 0.00000 -0.00002 0.00001 -0.00001 2.63084 R40 2.04965 0.00000 -0.00001 0.00000 0.00000 2.04965 R41 2.04921 0.00000 -0.00003 0.00000 -0.00003 2.04918 R42 2.52733 0.00018 0.00031 -0.00012 0.00019 2.52751 R43 2.06153 0.00000 0.00001 0.00004 0.00005 2.06158 R44 2.84259 -0.00002 -0.00006 0.00009 0.00003 2.84262 R45 2.05762 -0.00001 -0.00002 0.00004 0.00002 2.05764 R46 2.91205 0.00004 0.00005 -0.00001 0.00004 2.91209 R47 2.70553 0.00007 0.00019 -0.00008 0.00011 2.70564 R48 2.08536 0.00000 0.00001 0.00003 0.00004 2.08541 R49 2.89663 0.00002 0.00002 0.00002 0.00004 2.89667 R50 2.07136 0.00000 0.00000 0.00001 0.00001 2.07136 R51 2.07383 0.00000 0.00000 0.00001 0.00001 2.07384 R52 2.91161 0.00001 -0.00006 0.00003 -0.00003 2.91158 R53 2.67584 0.00014 0.00040 -0.00004 0.00035 2.67619 R54 2.09051 0.00002 0.00004 -0.00002 0.00002 2.09053 R55 2.85776 -0.00002 -0.00007 -0.00002 -0.00009 2.85768 R56 2.07639 -0.00001 -0.00001 0.00000 -0.00001 2.07638 R57 2.06999 0.00001 0.00006 0.00000 0.00005 2.07005 R58 2.54780 -0.00005 -0.00011 -0.00001 -0.00012 2.54768 R59 2.30154 0.00000 -0.00002 0.00000 -0.00002 2.30152 R60 1.84589 0.00000 -0.00001 -0.00003 -0.00003 1.84585 R61 1.84282 0.00004 0.00007 -0.00001 0.00006 1.84288 R62 1.83284 -0.00001 -0.00001 -0.00002 -0.00003 1.83281 A1 1.93958 0.00002 -0.00003 0.00002 -0.00001 1.93957 A2 1.93871 -0.00003 0.00048 -0.00070 -0.00022 1.93849 A3 1.88020 0.00002 0.00054 -0.00016 0.00038 1.88058 A4 1.92118 -0.00002 -0.00061 0.00058 -0.00003 1.92115 A5 1.89287 -0.00003 -0.00052 0.00006 -0.00046 1.89241 A6 1.88956 0.00003 0.00015 0.00021 0.00036 1.88992 A7 1.94318 -0.00001 -0.00007 0.00004 -0.00003 1.94315 A8 1.93069 0.00002 0.00020 -0.00021 -0.00001 1.93068 A9 1.92124 0.00000 0.00000 0.00010 0.00009 1.92134 A10 1.88700 -0.00001 -0.00016 0.00009 -0.00007 1.88693 A11 1.88529 0.00001 0.00009 0.00004 0.00012 1.88542 A12 1.89502 -0.00001 -0.00006 -0.00004 -0.00011 1.89491 A13 1.94829 0.00001 0.00018 -0.00016 0.00002 1.94830 A14 1.92578 -0.00003 -0.00019 -0.00006 -0.00024 1.92554 A15 1.92570 -0.00002 -0.00019 0.00006 -0.00013 1.92557 A16 1.88602 0.00002 0.00012 -0.00002 0.00010 1.88612 A17 1.88354 0.00001 0.00011 0.00007 0.00018 1.88372 A18 1.89289 0.00002 -0.00002 0.00011 0.00009 1.89299 A19 2.14531 0.00000 -0.00030 0.00039 0.00008 2.14539 A20 2.00681 -0.00001 0.00027 -0.00030 -0.00004 2.00678 A21 2.13106 0.00001 0.00003 -0.00008 -0.00005 2.13101 A22 2.01898 -0.00002 -0.00003 0.00000 -0.00002 2.01896 A23 2.10114 0.00004 -0.00008 0.00021 0.00013 2.10126 A24 2.16285 -0.00002 0.00012 -0.00022 -0.00011 2.16274 A25 2.11944 0.00003 -0.00005 0.00007 0.00002 2.11946 A26 2.16671 -0.00002 0.00016 -0.00013 0.00003 2.16674 A27 1.99703 -0.00001 -0.00011 0.00006 -0.00005 1.99697 A28 2.05134 0.00002 0.00014 -0.00004 0.00010 2.05144 A29 2.19945 -0.00008 -0.00020 -0.00002 -0.00023 2.19922 A30 2.04462 0.00000 -0.00003 -0.00002 -0.00005 2.04458 A31 2.03875 0.00008 0.00023 0.00005 0.00028 2.03903 A32 2.04416 0.00003 0.00007 0.00007 0.00015 2.04430 A33 2.06375 0.00003 0.00007 0.00004 0.00012 2.06387 A34 2.07688 -0.00006 -0.00046 0.00005 -0.00040 2.07647 A35 2.03007 0.00003 -0.00010 -0.00004 -0.00014 2.02993 A36 1.88666 0.00002 -0.00001 0.00005 0.00004 1.88670 A37 1.88987 0.00001 0.00003 0.00002 0.00006 1.88993 A38 1.95431 -0.00002 0.00001 -0.00008 -0.00007 1.95424 A39 1.92154 0.00001 0.00018 -0.00003 0.00015 1.92169 A40 1.89591 -0.00001 -0.00003 0.00000 -0.00002 1.89589 A41 1.91541 -0.00001 -0.00018 0.00004 -0.00014 1.91527 A42 1.80394 -0.00001 0.00010 0.00004 0.00014 1.80408 A43 1.91924 0.00001 -0.00006 0.00002 -0.00004 1.91921 A44 1.82751 0.00007 0.00034 -0.00010 0.00024 1.82775 A45 1.90522 -0.00001 -0.00008 0.00003 -0.00005 1.90516 A46 1.88258 -0.00004 -0.00020 0.00002 -0.00017 1.88240 A47 2.10172 -0.00001 -0.00007 -0.00001 -0.00008 2.10164 A48 1.84975 0.00004 0.00020 -0.00006 0.00014 1.84989 A49 1.89071 -0.00001 -0.00006 0.00004 -0.00002 1.89069 A50 1.88635 -0.00004 -0.00017 0.00002 -0.00015 1.88620 A51 1.93032 -0.00001 -0.00002 0.00001 0.00000 1.93032 A52 1.94763 0.00000 -0.00001 0.00000 -0.00001 1.94762 A53 1.95460 0.00002 0.00005 -0.00002 0.00004 1.95463 A54 2.08281 -0.00002 -0.00019 0.00007 -0.00012 2.08270 A55 2.12755 0.00001 0.00024 -0.00010 0.00014 2.12769 A56 2.07142 0.00001 -0.00003 0.00003 -0.00001 2.07141 A57 2.11361 0.00000 0.00005 -0.00002 0.00002 2.11363 A58 2.08012 0.00001 -0.00001 0.00003 0.00002 2.08015 A59 2.08939 -0.00001 -0.00004 -0.00001 -0.00005 2.08935 A60 2.06902 -0.00001 -0.00005 0.00001 -0.00004 2.06898 A61 2.12477 0.00001 0.00006 0.00001 0.00007 2.12484 A62 2.08940 0.00000 -0.00001 -0.00002 -0.00003 2.08936 A63 2.12867 0.00001 0.00003 0.00002 0.00005 2.12871 A64 2.07727 -0.00001 -0.00002 -0.00002 -0.00004 2.07723 A65 2.07724 0.00000 0.00000 0.00000 -0.00001 2.07724 A66 2.07298 0.00000 0.00002 -0.00003 -0.00002 2.07296 A67 2.08890 0.00000 0.00001 -0.00002 -0.00002 2.08888 A68 2.12130 0.00000 -0.00002 0.00006 0.00003 2.12134 A69 2.11049 -0.00001 -0.00001 0.00000 -0.00001 2.11049 A70 2.09237 0.00001 0.00009 -0.00005 0.00004 2.09242 A71 2.08026 0.00000 -0.00009 0.00005 -0.00004 2.08022 A72 2.19860 0.00004 0.00006 -0.00005 0.00002 2.19862 A73 2.02534 -0.00003 -0.00017 0.00017 0.00001 2.02534 A74 2.05904 -0.00001 0.00011 -0.00013 -0.00002 2.05902 A75 2.16508 -0.00002 -0.00013 -0.00005 -0.00018 2.16490 A76 2.10752 0.00000 -0.00018 0.00011 -0.00007 2.10745 A77 2.01057 0.00002 0.00032 -0.00006 0.00025 2.01082 A78 1.93030 0.00001 0.00011 -0.00011 0.00001 1.93031 A79 1.85226 -0.00001 -0.00006 0.00007 0.00001 1.85227 A80 1.89308 -0.00003 -0.00038 -0.00001 -0.00039 1.89269 A81 1.95289 0.00001 0.00000 0.00006 0.00006 1.95295 A82 1.91429 0.00002 0.00035 0.00000 0.00035 1.91463 A83 1.91939 0.00000 -0.00005 -0.00001 -0.00006 1.91933 A84 2.02396 0.00004 0.00002 0.00008 0.00010 2.02406 A85 1.89441 -0.00002 -0.00028 -0.00001 -0.00029 1.89413 A86 1.90745 0.00001 0.00030 -0.00002 0.00027 1.90773 A87 1.87087 -0.00001 0.00000 -0.00010 -0.00011 1.87076 A88 1.89285 -0.00003 -0.00002 0.00004 0.00002 1.89286 A89 1.86819 0.00001 -0.00001 0.00000 -0.00001 1.86817 A90 1.96683 -0.00003 -0.00019 -0.00005 -0.00024 1.96659 A91 1.85958 0.00001 0.00013 0.00000 0.00013 1.85971 A92 1.90933 0.00002 0.00024 0.00004 0.00027 1.90961 A93 1.93262 0.00002 0.00003 0.00001 0.00004 1.93266 A94 1.88329 0.00000 -0.00004 0.00003 -0.00001 1.88328 A95 1.91193 -0.00001 -0.00017 -0.00003 -0.00019 1.91174 A96 1.95959 0.00000 0.00003 0.00003 0.00006 1.95965 A97 1.90133 -0.00002 -0.00003 -0.00009 -0.00012 1.90121 A98 1.96312 0.00003 0.00018 -0.00002 0.00016 1.96328 A99 1.87486 0.00001 0.00008 -0.00001 0.00007 1.87492 A100 1.89572 -0.00002 -0.00010 0.00004 -0.00007 1.89565 A101 1.86482 0.00000 -0.00017 0.00006 -0.00011 1.86471 A102 1.96223 -0.00003 -0.00012 0.00001 -0.00011 1.96212 A103 2.18947 0.00002 0.00004 -0.00003 0.00001 2.18948 A104 2.13143 0.00001 0.00009 0.00002 0.00010 2.13153 A105 1.86043 -0.00001 0.00000 0.00001 0.00000 1.86043 A106 1.84612 0.00007 0.00015 0.00000 0.00014 1.84627 A107 1.88978 0.00002 0.00005 0.00006 0.00011 1.88989 D1 3.10079 0.00001 0.00187 -0.00119 0.00068 3.10147 D2 -1.08375 0.00000 0.00176 -0.00119 0.00056 -1.08319 D3 1.01058 0.00000 0.00180 -0.00132 0.00049 1.01107 D4 -1.03716 -0.00001 0.00140 -0.00093 0.00047 -1.03668 D5 1.06148 -0.00002 0.00129 -0.00093 0.00036 1.06184 D6 -3.12737 -0.00002 0.00134 -0.00106 0.00028 -3.12709 D7 1.02956 0.00002 0.00219 -0.00118 0.00101 1.03057 D8 3.12820 0.00002 0.00208 -0.00118 0.00089 3.12909 D9 -1.06066 0.00002 0.00212 -0.00131 0.00082 -1.05984 D10 -3.08762 -0.00002 -0.00061 0.00004 -0.00058 -3.08820 D11 -0.99015 -0.00001 -0.00047 -0.00013 -0.00060 -0.99075 D12 1.10126 -0.00002 -0.00074 0.00002 -0.00072 1.10054 D13 1.04027 0.00001 -0.00077 0.00051 -0.00026 1.04001 D14 3.13774 0.00001 -0.00063 0.00035 -0.00028 3.13746 D15 -1.05403 0.00000 -0.00089 0.00049 -0.00040 -1.05444 D16 -1.02402 0.00000 -0.00029 -0.00011 -0.00040 -1.02442 D17 1.07345 0.00001 -0.00015 -0.00027 -0.00042 1.07302 D18 -3.11832 0.00000 -0.00042 -0.00013 -0.00055 -3.11887 D19 2.20953 0.00001 0.00715 -0.00957 -0.00242 2.20712 D20 -0.93469 0.00000 0.00592 -0.00870 -0.00278 -0.93746 D21 -1.91785 0.00001 0.00702 -0.00963 -0.00261 -1.92046 D22 1.22112 0.00000 0.00579 -0.00876 -0.00297 1.21815 D23 0.14848 -0.00002 0.00613 -0.00910 -0.00297 0.14551 D24 -2.99574 -0.00003 0.00490 -0.00822 -0.00333 -2.99907 D25 -3.12579 -0.00002 -0.00176 0.00069 -0.00107 -3.12686 D26 -0.00592 -0.00001 -0.00127 0.00015 -0.00112 -0.00704 D27 0.01861 -0.00001 -0.00044 -0.00025 -0.00068 0.01793 D28 3.13849 0.00000 0.00004 -0.00078 -0.00074 3.13775 D29 3.10364 0.00001 0.00093 -0.00074 0.00018 3.10382 D30 -0.04056 0.00000 -0.00029 0.00012 -0.00018 -0.04073 D31 0.03560 0.00001 0.00099 0.00016 0.00115 0.03675 D32 -3.11085 -0.00002 0.00002 0.00000 0.00002 -3.11083 D33 -3.08342 0.00000 0.00050 0.00071 0.00120 -3.08222 D34 0.05332 -0.00003 -0.00048 0.00055 0.00007 0.05339 D35 -2.22456 -0.00001 0.00021 0.00234 0.00255 -2.22201 D36 0.89475 0.00000 0.00034 0.00230 0.00264 0.89740 D37 0.89344 0.00000 0.00073 0.00177 0.00250 0.89594 D38 -2.27042 0.00001 0.00086 0.00172 0.00258 -2.26784 D39 -0.06400 -0.00001 -0.00079 0.00005 -0.00074 -0.06474 D40 3.08201 0.00001 0.00010 0.00019 0.00029 3.08229 D41 -2.34529 0.00000 -0.00166 -0.00083 -0.00249 -2.34778 D42 0.85404 -0.00001 -0.00211 -0.00079 -0.00290 0.85114 D43 0.79175 -0.00002 -0.00257 -0.00097 -0.00354 0.78820 D44 -2.29210 -0.00004 -0.00303 -0.00093 -0.00396 -2.29606 D45 0.04216 0.00001 -0.00003 -0.00020 -0.00023 0.04192 D46 -3.12947 0.00000 -0.00002 0.00008 0.00006 -3.12941 D47 0.01022 0.00000 0.00057 0.00012 0.00069 0.01090 D48 -3.10143 0.00000 0.00057 -0.00017 0.00040 -3.10103 D49 -3.03792 0.00004 0.00193 -0.00042 0.00151 -3.03641 D50 0.61303 0.00002 0.00297 -0.00053 0.00244 0.61547 D51 0.07645 0.00003 0.00192 -0.00016 0.00177 0.07822 D52 -2.55578 0.00002 0.00297 -0.00027 0.00269 -2.55308 D53 0.92974 -0.00001 -0.00097 -0.00033 -0.00130 0.92844 D54 3.01109 0.00002 -0.00074 -0.00033 -0.00107 3.01002 D55 -1.15800 0.00000 -0.00093 -0.00032 -0.00125 -1.15926 D56 -2.70773 -0.00002 -0.00209 -0.00020 -0.00228 -2.71001 D57 -0.62639 0.00001 -0.00186 -0.00020 -0.00205 -0.62844 D58 1.48771 -0.00001 -0.00205 -0.00018 -0.00224 1.48547 D59 -1.36075 0.00002 -0.00040 0.00051 0.00011 -1.36064 D60 0.67142 0.00000 -0.00047 0.00058 0.00011 0.67153 D61 2.95286 0.00004 -0.00035 0.00050 0.00015 2.95301 D62 2.28062 0.00000 0.00057 0.00037 0.00094 2.28156 D63 -1.97040 -0.00001 0.00050 0.00044 0.00094 -1.96946 D64 0.31104 0.00003 0.00062 0.00037 0.00099 0.31202 D65 -3.09935 -0.00002 0.00003 0.00004 0.00007 -3.09928 D66 -1.02741 -0.00001 0.00009 0.00004 0.00013 -1.02727 D67 1.09387 -0.00002 0.00002 0.00006 0.00008 1.09395 D68 1.14177 -0.00003 0.00009 -0.00002 0.00006 1.14183 D69 -3.06948 -0.00002 0.00014 -0.00002 0.00012 -3.06935 D70 -0.94820 -0.00002 0.00007 0.00000 0.00007 -0.94813 D71 -1.17022 0.00004 0.00039 -0.00005 0.00034 -1.16988 D72 0.90172 0.00004 0.00045 -0.00004 0.00040 0.90212 D73 3.02300 0.00004 0.00038 -0.00003 0.00035 3.02335 D74 -3.10355 0.00000 0.00002 0.00001 0.00004 -3.10352 D75 0.04966 0.00000 -0.00003 0.00002 -0.00002 0.04964 D76 -0.01784 0.00001 0.00047 -0.00003 0.00044 -0.01740 D77 3.13538 0.00001 0.00041 -0.00002 0.00039 3.13576 D78 3.08754 0.00000 0.00009 0.00000 0.00009 3.08763 D79 -0.04240 0.00000 0.00023 -0.00001 0.00022 -0.04218 D80 0.00333 -0.00001 -0.00036 0.00004 -0.00031 0.00301 D81 -3.12661 -0.00001 -0.00022 0.00002 -0.00019 -3.12680 D82 0.01758 0.00000 -0.00018 0.00001 -0.00017 0.01741 D83 -3.12622 0.00000 -0.00007 0.00006 -0.00001 -3.12623 D84 -3.13570 0.00000 -0.00012 0.00001 -0.00011 -3.13581 D85 0.00369 0.00000 -0.00001 0.00006 0.00005 0.00374 D86 -0.00283 -0.00001 -0.00024 -0.00001 -0.00025 -0.00308 D87 3.13589 0.00001 0.00028 0.00017 0.00045 3.13633 D88 3.14093 -0.00001 -0.00035 -0.00005 -0.00040 3.14052 D89 -0.00354 0.00001 0.00017 0.00012 0.00029 -0.00325 D90 -0.01124 0.00001 0.00036 0.00002 0.00038 -0.01086 D91 3.13274 0.00001 0.00022 0.00003 0.00026 3.13300 D92 3.13323 -0.00001 -0.00017 -0.00015 -0.00032 3.13291 D93 -0.00597 -0.00001 -0.00030 -0.00014 -0.00044 -0.00641 D94 0.01087 0.00000 -0.00005 -0.00004 -0.00009 0.01079 D95 3.14089 0.00000 -0.00019 -0.00002 -0.00021 3.14068 D96 -3.13316 0.00000 0.00009 -0.00005 0.00004 -3.13312 D97 -0.00314 0.00000 -0.00005 -0.00003 -0.00008 -0.00323 D98 3.12226 0.00000 0.00011 -0.00026 -0.00015 3.12211 D99 -0.02533 0.00000 0.00011 -0.00009 0.00002 -0.02531 D100 0.00333 -0.00001 -0.00002 -0.00022 -0.00024 0.00309 D101 3.13892 0.00000 -0.00001 -0.00005 -0.00007 3.13885 D102 -2.05443 0.00000 -0.00150 0.00018 -0.00132 -2.05575 D103 2.10723 -0.00001 -0.00152 0.00012 -0.00140 2.10583 D104 0.04552 0.00001 -0.00124 0.00010 -0.00114 0.04439 D105 1.09287 -0.00001 -0.00150 0.00002 -0.00148 1.09138 D106 -1.02866 -0.00002 -0.00153 -0.00004 -0.00156 -1.03023 D107 -3.09037 0.00001 -0.00124 -0.00006 -0.00130 -3.09167 D108 3.08989 -0.00001 -0.00093 0.00031 -0.00062 3.08927 D109 -1.08719 -0.00001 -0.00114 0.00023 -0.00091 -1.08810 D110 0.94460 -0.00001 -0.00115 0.00022 -0.00093 0.94366 D111 -1.13228 -0.00001 -0.00093 0.00037 -0.00056 -1.13284 D112 0.97383 -0.00001 -0.00114 0.00029 -0.00086 0.97297 D113 3.00562 -0.00001 -0.00116 0.00028 -0.00088 3.00474 D114 1.00266 0.00001 -0.00076 0.00040 -0.00036 1.00230 D115 3.10877 0.00001 -0.00097 0.00032 -0.00065 3.10812 D116 -1.14263 0.00001 -0.00098 0.00031 -0.00067 -1.14331 D117 3.02633 0.00002 -0.00040 0.00042 0.00003 3.02636 D118 0.91934 0.00001 -0.00049 0.00048 -0.00002 0.91932 D119 -1.21268 -0.00002 -0.00090 0.00044 -0.00046 -1.21314 D120 -1.20426 -0.00001 -0.00121 -0.00063 -0.00184 -1.20609 D121 2.95604 -0.00001 -0.00122 -0.00061 -0.00183 2.95420 D122 0.89071 -0.00002 -0.00122 -0.00060 -0.00182 0.88889 D123 2.96021 0.00000 -0.00085 -0.00060 -0.00145 2.95876 D124 0.83731 0.00000 -0.00086 -0.00058 -0.00145 0.83587 D125 -1.22801 -0.00001 -0.00086 -0.00057 -0.00143 -1.22944 D126 0.94869 0.00001 -0.00082 -0.00057 -0.00139 0.94730 D127 -1.17421 0.00001 -0.00083 -0.00055 -0.00139 -1.17559 D128 3.04366 0.00000 -0.00083 -0.00054 -0.00137 3.04228 D129 -3.13770 -0.00001 -0.00030 0.00003 -0.00027 -3.13797 D130 -1.06326 -0.00001 -0.00020 -0.00003 -0.00023 -1.06349 D131 1.00086 -0.00001 -0.00033 -0.00002 -0.00034 1.00052 D132 -1.05675 -0.00001 -0.00024 0.00001 -0.00023 -1.05699 D133 1.01769 0.00000 -0.00014 -0.00005 -0.00019 1.01749 D134 3.08181 0.00000 -0.00027 -0.00004 -0.00031 3.08150 D135 1.03557 -0.00001 -0.00045 0.00000 -0.00045 1.03512 D136 3.11001 -0.00001 -0.00035 -0.00006 -0.00041 3.10960 D137 -1.10905 -0.00001 -0.00048 -0.00005 -0.00053 -1.10958 D138 -3.12630 -0.00003 -0.00003 -0.00034 -0.00037 -3.12667 D139 1.01240 0.00000 0.00009 -0.00028 -0.00018 1.01222 D140 -1.06269 -0.00001 0.00023 -0.00031 -0.00008 -1.06276 D141 -2.81109 -0.00001 -0.00229 0.00001 -0.00228 -2.81337 D142 0.34158 -0.00003 -0.00261 0.00004 -0.00257 0.33900 D143 1.38216 0.00000 -0.00233 0.00012 -0.00221 1.37995 D144 -1.74836 -0.00002 -0.00264 0.00014 -0.00251 -1.75086 D145 -0.62894 0.00001 -0.00212 0.00003 -0.00209 -0.63102 D146 2.52373 -0.00001 -0.00243 0.00005 -0.00238 2.52135 D147 -3.10739 -0.00001 -0.00041 0.00006 -0.00035 -3.10774 D148 0.02354 0.00000 -0.00010 0.00004 -0.00006 0.02348 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011466 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-8.488116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166160 -3.210245 -0.396218 2 6 0 -0.327775 -4.175035 0.792065 3 1 0 -0.045675 -3.695485 1.736197 4 1 0 -1.365348 -4.510265 0.877672 5 1 0 0.312514 -5.053537 0.653330 6 6 0 -0.509442 -3.906556 -1.728024 7 1 0 -0.345401 -3.242958 -2.584947 8 1 0 0.114364 -4.797384 -1.863694 9 1 0 -1.559944 -4.214434 -1.736452 10 6 0 -1.031542 -1.970819 -0.216386 11 6 0 -0.516430 -0.657868 -0.289155 12 6 0 -1.456084 0.383307 -0.079840 13 7 0 -2.737779 0.120200 0.211004 14 6 0 -3.118294 -1.160638 0.222574 15 7 0 -2.328677 -2.214978 0.014344 16 7 0 -4.464193 -1.425561 0.513037 17 6 0 -4.880880 -2.829062 0.665479 18 1 0 -4.226578 -3.298884 1.401387 19 1 0 -5.910448 -2.843221 1.017312 20 1 0 -4.804022 -3.383619 -0.275317 21 16 0 -5.680856 -0.317061 -0.047644 22 6 0 -5.573521 1.044795 1.122414 23 1 0 -6.355398 1.751754 0.834089 24 1 0 -5.760535 0.652779 2.123273 25 1 0 -4.582467 1.486615 1.036303 26 8 0 -5.336132 0.168973 -1.382372 27 8 0 -6.950928 -1.009620 0.184434 28 6 0 -1.125802 1.835929 -0.151601 29 6 0 -1.600408 2.698938 0.847932 30 6 0 -1.352194 4.068622 0.793449 31 6 0 -0.638389 4.571744 -0.287882 32 6 0 -0.167077 3.749844 -1.305221 33 6 0 -0.409075 2.381081 -1.227198 34 1 0 -0.045220 1.733833 -2.017486 35 1 0 0.379144 4.183035 -2.136126 36 9 0 -0.398014 5.896924 -0.353346 37 1 0 -1.702079 4.743412 1.567687 38 1 0 -2.160667 2.286475 1.681054 39 6 0 0.926748 -0.431277 -0.541570 40 6 0 1.744468 0.325240 0.198651 41 6 0 3.210749 0.505968 -0.084407 42 6 0 4.058883 -0.032461 1.084132 43 6 0 5.578663 0.025480 0.892964 44 6 0 6.080048 -0.957740 -0.182104 45 6 0 7.580554 -0.896737 -0.359760 46 8 0 7.981287 -1.425077 -1.533578 47 1 0 8.956483 -1.370711 -1.545536 48 8 0 8.369536 -0.440727 0.448243 49 1 0 5.826458 -1.981721 0.125229 50 1 0 5.605704 -0.791887 -1.155470 51 8 0 6.155298 -0.271372 2.151906 52 1 0 7.120193 -0.217892 2.020950 53 1 0 5.871647 1.046326 0.583374 54 1 0 3.823053 0.549352 1.982659 55 1 0 3.774092 -1.072052 1.290265 56 8 0 3.407142 1.910068 -0.284099 57 1 0 4.359342 2.075588 -0.365285 58 1 0 3.458389 -0.044379 -1.008318 59 1 0 1.369384 0.866291 1.065935 60 1 0 1.349964 -0.951498 -1.402043 61 1 0 0.881535 -2.895520 -0.430365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687619 0.0544978 0.0438141 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4787173329 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 -0.000015 -0.000133 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1968.75634622 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013107 0.000002128 -0.000013010 2 6 0.000001045 0.000011111 -0.000012545 3 1 0.000000863 -0.000004527 -0.000000924 4 1 0.000007163 0.000004945 0.000008900 5 1 0.000002119 0.000002876 -0.000001341 6 6 0.000028189 -0.000016604 0.000000055 7 1 -0.000004105 0.000019101 -0.000012629 8 1 0.000005541 -0.000002029 -0.000001389 9 1 -0.000002269 0.000005664 0.000004705 10 6 0.000004071 0.000019937 -0.000001578 11 6 -0.000005152 -0.000026081 0.000031416 12 6 0.000031201 -0.000014961 -0.000026190 13 7 -0.000012432 -0.000001766 -0.000005303 14 6 -0.000015517 0.000026221 0.000030474 15 7 0.000009538 -0.000002933 0.000003533 16 7 -0.000009157 -0.000029355 -0.000009514 17 6 0.000002353 -0.000000478 -0.000012503 18 1 -0.000001913 -0.000000413 -0.000004751 19 1 -0.000005260 0.000002011 -0.000007375 20 1 -0.000001694 0.000000959 0.000003255 21 16 -0.000018156 -0.000027692 -0.000002972 22 6 0.000005968 0.000005879 -0.000003765 23 1 0.000005211 -0.000000154 -0.000003188 24 1 0.000000292 0.000000439 0.000001744 25 1 0.000001127 0.000003365 0.000003138 26 8 -0.000002226 0.000008825 -0.000015605 27 8 0.000028508 0.000020158 0.000018032 28 6 -0.000017804 0.000014121 0.000020320 29 6 0.000009780 0.000002463 -0.000004848 30 6 0.000003434 -0.000001066 -0.000005329 31 6 0.000002988 -0.000020562 -0.000013565 32 6 -0.000005017 0.000000016 0.000009989 33 6 0.000005884 0.000001679 -0.000013933 34 1 0.000001206 0.000004549 -0.000005370 35 1 -0.000000523 -0.000001250 0.000000864 36 9 0.000001159 0.000006599 0.000002307 37 1 0.000000567 -0.000002526 0.000000050 38 1 -0.000001735 -0.000004897 0.000000021 39 6 -0.000039148 0.000025025 0.000042561 40 6 -0.000001476 -0.000047014 -0.000049274 41 6 -0.000009624 0.000006687 0.000027615 42 6 0.000009087 -0.000016859 -0.000011603 43 6 -0.000015459 0.000020253 0.000010369 44 6 0.000013280 0.000000618 -0.000003892 45 6 0.000005794 0.000002484 0.000007082 46 8 0.000000663 0.000008616 0.000010132 47 1 -0.000012587 -0.000006530 -0.000007154 48 8 -0.000005382 -0.000009040 -0.000004173 49 1 -0.000003339 0.000004914 0.000004059 50 1 -0.000001206 0.000000465 0.000006215 51 8 0.000000848 -0.000012579 0.000011234 52 1 -0.000001258 0.000001581 -0.000004564 53 1 0.000002930 0.000000548 0.000001414 54 1 -0.000001003 0.000003697 0.000001167 55 1 0.000000696 -0.000000724 -0.000000601 56 8 0.000017390 0.000008284 -0.000014703 57 1 -0.000008680 -0.000002660 -0.000002267 58 1 0.000005029 -0.000001278 0.000001984 59 1 -0.000005446 0.000004966 0.000008825 60 1 0.000009117 0.000002094 -0.000001268 61 1 -0.000002370 0.000000697 0.000005661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049274 RMS 0.000012443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047196 RMS 0.000008585 Search for a local minimum. Step number 72 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 59 58 60 63 62 65 66 67 64 68 69 70 71 72 DE= -5.42D-07 DEPred=-8.49D-07 R= 6.38D-01 Trust test= 6.38D-01 RLast= 1.58D-02 DXMaxT set to 1.81D-01 ITU= 0 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 ITU= 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- -0.00054 0.00000 0.00108 0.00175 0.00215 Eigenvalues --- 0.00252 0.00264 0.00280 0.00411 0.00489 Eigenvalues --- 0.00496 0.00540 0.00617 0.00704 0.00763 Eigenvalues --- 0.01054 0.01327 0.01377 0.01484 0.01516 Eigenvalues --- 0.01615 0.01660 0.01712 0.01763 0.01765 Eigenvalues --- 0.01767 0.01769 0.01802 0.01845 0.01942 Eigenvalues --- 0.01991 0.02062 0.02296 0.02669 0.03037 Eigenvalues --- 0.03190 0.03514 0.03693 0.03825 0.04212 Eigenvalues --- 0.04350 0.04517 0.04682 0.04703 0.04939 Eigenvalues --- 0.05123 0.05194 0.05236 0.05302 0.05427 Eigenvalues --- 0.05486 0.05516 0.05604 0.06046 0.06183 Eigenvalues --- 0.06429 0.07042 0.07361 0.07452 0.08220 Eigenvalues --- 0.08880 0.09201 0.09333 0.09895 0.11782 Eigenvalues --- 0.12865 0.13217 0.14159 0.14943 0.15265 Eigenvalues --- 0.15611 0.15737 0.15786 0.15911 0.15933 Eigenvalues --- 0.15971 0.15982 0.15995 0.16004 0.16009 Eigenvalues --- 0.16037 0.16058 0.16131 0.16251 0.16306 Eigenvalues --- 0.16544 0.16730 0.16894 0.17385 0.17683 Eigenvalues --- 0.18011 0.18119 0.18719 0.19577 0.20214 Eigenvalues --- 0.20423 0.20881 0.22065 0.22568 0.22911 Eigenvalues --- 0.23167 0.23674 0.23887 0.24107 0.24345 Eigenvalues --- 0.24697 0.24906 0.25170 0.25492 0.25937 Eigenvalues --- 0.26043 0.26294 0.26824 0.26982 0.27167 Eigenvalues --- 0.27764 0.28104 0.28420 0.28622 0.28884 Eigenvalues --- 0.28993 0.29055 0.29805 0.30314 0.30588 Eigenvalues --- 0.31851 0.32149 0.33015 0.33379 0.33840 Eigenvalues --- 0.34336 0.34550 0.34627 0.34680 0.34709 Eigenvalues --- 0.34730 0.34749 0.34793 0.34801 0.34810 Eigenvalues --- 0.34812 0.34812 0.34814 0.34818 0.34820 Eigenvalues --- 0.34827 0.34827 0.34860 0.34887 0.34927 Eigenvalues --- 0.34983 0.35064 0.35124 0.35592 0.35982 Eigenvalues --- 0.36454 0.38318 0.38534 0.38716 0.39806 Eigenvalues --- 0.40034 0.40448 0.40957 0.41503 0.41809 Eigenvalues --- 0.41968 0.42235 0.42610 0.44785 0.45827 Eigenvalues --- 0.46885 0.52322 0.55367 0.57317 0.66304 Eigenvalues --- 0.71173 0.85556 Eigenvalue 2 is 1.08D-08 Eigenvector: D21 D19 D23 D22 D20 1 -0.42681 -0.42323 -0.40209 -0.38469 -0.38110 D24 D36 D35 D38 D37 1 -0.35997 0.08226 0.07475 0.06548 0.05796 Use linear search instead of GDIIS. RFO step: Lambda=-5.40987887D-04 EMin=-5.40663042D-04 I= 1 Eig= -5.41D-04 Dot1= -5.98D-06 I= 1 Stepn= -4.52D-01 RXN= 4.52D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.98D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.52D-01 in eigenvector direction(s). Step.Grad= -1.20D-06. Quartic linear search produced a step of -0.09837. Iteration 1 RMS(Cart)= 0.15793280 RMS(Int)= 0.00360091 Iteration 2 RMS(Cart)= 0.00808411 RMS(Int)= 0.00007808 Iteration 3 RMS(Cart)= 0.00002618 RMS(Int)= 0.00007723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90855 -0.00001 0.00000 -0.00658 -0.00658 2.90198 R2 2.91312 -0.00002 0.00001 0.02183 0.02184 2.93496 R3 2.87673 -0.00003 0.00002 -0.01181 -0.01179 2.86494 R4 2.06826 0.00000 0.00001 -0.00323 -0.00323 2.06504 R5 2.07090 0.00001 0.00000 0.00244 0.00244 2.07333 R6 2.06687 0.00001 0.00000 -0.00250 -0.00251 2.06436 R7 2.07094 0.00000 0.00000 -0.00168 -0.00168 2.06926 R8 2.07146 0.00002 0.00000 -0.00285 -0.00286 2.06860 R9 2.07105 0.00000 0.00000 -0.00088 -0.00088 2.07017 R10 2.06872 0.00000 0.00000 -0.00135 -0.00135 2.06738 R11 2.66878 -0.00003 -0.00001 -0.01036 -0.01043 2.65835 R12 2.53210 -0.00002 -0.00001 0.01872 0.01872 2.55082 R13 2.67969 0.00003 0.00001 0.01709 0.01702 2.69671 R14 2.80153 0.00001 0.00000 0.00249 0.00249 2.80402 R15 2.53291 0.00001 -0.00001 -0.00956 -0.00958 2.52333 R16 2.81838 0.00000 0.00000 0.00241 0.00240 2.82079 R17 2.52508 0.00001 0.00000 0.01724 0.01731 2.54239 R18 2.52014 -0.00003 -0.00001 -0.01684 -0.01677 2.50337 R19 2.64966 -0.00002 -0.00002 0.01064 0.01062 2.66029 R20 2.78161 -0.00002 -0.00001 0.00924 0.00923 2.79084 R21 3.28584 0.00002 -0.00001 -0.00528 -0.00529 3.28055 R22 2.06180 0.00000 0.00001 -0.00002 -0.00002 2.06178 R23 2.05624 -0.00001 0.00000 -0.00575 -0.00574 2.05050 R24 2.06883 0.00000 0.00000 0.00115 0.00115 2.06998 R25 3.39899 0.00000 0.00000 -0.00156 -0.00156 3.39744 R26 2.76221 0.00001 0.00001 -0.00535 -0.00534 2.75687 R27 2.76868 0.00004 0.00001 -0.02096 -0.02095 2.74773 R28 2.06513 0.00000 0.00000 -0.00039 -0.00039 2.06474 R29 2.06177 0.00000 0.00000 0.00033 0.00033 2.06210 R30 2.05695 -0.00001 0.00000 -0.00022 -0.00021 2.05673 R31 2.65175 0.00001 0.00000 -0.00707 -0.00708 2.64468 R32 2.65087 0.00001 0.00000 0.01127 0.01126 2.66213 R33 2.63250 0.00000 0.00000 0.00693 0.00693 2.63943 R34 2.05112 0.00000 0.00000 -0.00058 -0.00058 2.05055 R35 2.62660 0.00000 0.00000 -0.00530 -0.00528 2.62132 R36 2.05034 0.00000 0.00000 -0.00052 -0.00052 2.04981 R37 2.62708 0.00001 0.00000 0.00609 0.00610 2.63318 R38 2.54810 0.00000 0.00001 0.00081 0.00082 2.54892 R39 2.63084 -0.00001 0.00000 -0.00480 -0.00481 2.62603 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04918 0.00000 0.00000 -0.00253 -0.00253 2.04665 R42 2.52751 0.00005 -0.00002 -0.00701 -0.00703 2.52049 R43 2.06158 -0.00001 -0.00001 0.00554 0.00553 2.06711 R44 2.84262 -0.00002 0.00000 -0.00156 -0.00157 2.84105 R45 2.05764 -0.00001 0.00000 -0.00030 -0.00031 2.05733 R46 2.91209 0.00000 0.00000 0.00362 0.00361 2.91571 R47 2.70564 0.00002 -0.00001 0.00951 0.00950 2.71513 R48 2.08541 0.00000 0.00000 -0.00047 -0.00048 2.08493 R49 2.89667 -0.00001 0.00000 -0.00405 -0.00405 2.89262 R50 2.07136 0.00000 0.00000 -0.00004 -0.00004 2.07132 R51 2.07384 0.00000 0.00000 -0.00076 -0.00077 2.07307 R52 2.91158 -0.00001 0.00000 -0.00497 -0.00497 2.90661 R53 2.67619 0.00001 -0.00003 -0.00817 -0.00820 2.66799 R54 2.09053 0.00000 0.00000 -0.00252 -0.00253 2.08800 R55 2.85768 0.00001 0.00001 -0.00097 -0.00096 2.85672 R56 2.07638 0.00000 0.00000 -0.00013 -0.00013 2.07625 R57 2.07005 0.00000 -0.00001 0.00075 0.00074 2.07079 R58 2.54768 0.00001 0.00001 -0.00093 -0.00092 2.54676 R59 2.30152 0.00001 0.00000 0.00277 0.00277 2.30429 R60 1.84585 0.00002 0.00000 -0.00121 -0.00121 1.84464 R61 1.84288 0.00000 -0.00001 -0.00259 -0.00260 1.84028 R62 1.83281 0.00001 0.00000 -0.00085 -0.00085 1.83196 A1 1.93957 0.00001 0.00000 0.01760 0.01761 1.95718 A2 1.93849 -0.00001 0.00002 0.00506 0.00520 1.94369 A3 1.88058 0.00000 -0.00004 -0.00044 -0.00055 1.88003 A4 1.92115 -0.00001 0.00000 -0.02254 -0.02257 1.89858 A5 1.89241 0.00000 0.00005 0.00332 0.00323 1.89564 A6 1.88992 0.00001 -0.00004 -0.00299 -0.00307 1.88685 A7 1.94315 0.00000 0.00000 -0.00402 -0.00403 1.93912 A8 1.93068 0.00000 0.00000 -0.00408 -0.00409 1.92659 A9 1.92134 0.00000 -0.00001 0.00605 0.00605 1.92738 A10 1.88693 0.00000 0.00001 -0.00147 -0.00149 1.88544 A11 1.88542 0.00000 -0.00001 -0.00008 -0.00008 1.88534 A12 1.89491 0.00000 0.00001 0.00374 0.00375 1.89866 A13 1.94830 0.00000 0.00000 -0.00447 -0.00449 1.94381 A14 1.92554 -0.00001 0.00002 -0.00804 -0.00807 1.91746 A15 1.92557 0.00001 0.00001 -0.01551 -0.01555 1.91002 A16 1.88612 0.00001 -0.00001 0.00356 0.00352 1.88964 A17 1.88372 0.00000 -0.00002 0.01532 0.01528 1.89900 A18 1.89299 0.00000 -0.00001 0.01045 0.01036 1.90334 A19 2.14539 -0.00001 -0.00001 0.03775 0.03779 2.18318 A20 2.00678 -0.00002 0.00000 -0.03383 -0.03377 1.97301 A21 2.13101 0.00002 0.00000 -0.00398 -0.00424 2.12677 A22 2.01896 -0.00001 0.00000 -0.00081 -0.00113 2.01783 A23 2.10126 -0.00001 -0.00001 0.01621 0.01634 2.11760 A24 2.16274 0.00002 0.00001 -0.01557 -0.01540 2.14734 A25 2.11946 -0.00002 0.00000 0.00215 0.00189 2.12135 A26 2.16674 0.00002 0.00000 -0.00971 -0.00959 2.15715 A27 1.99697 -0.00001 0.00001 0.00759 0.00772 2.00469 A28 2.05144 0.00001 -0.00001 -0.00019 -0.00037 2.05106 A29 2.19922 0.00000 0.00002 -0.00309 -0.00324 2.19597 A30 2.04458 0.00003 0.00000 -0.01081 -0.01094 2.03364 A31 2.03903 -0.00003 -0.00003 0.01310 0.01293 2.05196 A32 2.04430 0.00000 -0.00001 0.00607 0.00593 2.05023 A33 2.06387 -0.00003 -0.00001 -0.00819 -0.00833 2.05554 A34 2.07647 0.00002 0.00004 0.00040 0.00025 2.07673 A35 2.02993 0.00000 0.00001 -0.00589 -0.00601 2.02392 A36 1.88670 -0.00001 0.00000 -0.00394 -0.00394 1.88275 A37 1.88993 -0.00001 -0.00001 -0.00426 -0.00427 1.88566 A38 1.95424 0.00001 0.00001 -0.00113 -0.00112 1.95312 A39 1.92169 0.00001 -0.00001 0.00518 0.00516 1.92685 A40 1.89589 0.00000 0.00000 0.00413 0.00414 1.90002 A41 1.91527 0.00000 0.00001 0.00008 0.00009 1.91536 A42 1.80408 0.00002 -0.00001 0.00455 0.00454 1.80862 A43 1.91921 0.00000 0.00000 -0.00117 -0.00116 1.91805 A44 1.82775 0.00001 -0.00002 -0.00569 -0.00571 1.82204 A45 1.90516 -0.00001 0.00001 -0.00722 -0.00721 1.89795 A46 1.88240 -0.00002 0.00002 -0.00247 -0.00245 1.87996 A47 2.10164 0.00000 0.00001 0.01143 0.01144 2.11308 A48 1.84989 0.00000 -0.00001 -0.00907 -0.00908 1.84081 A49 1.89069 0.00000 0.00000 0.00994 0.00994 1.90064 A50 1.88620 0.00000 0.00001 -0.00138 -0.00138 1.88481 A51 1.93032 0.00000 0.00000 0.00029 0.00032 1.93064 A52 1.94762 0.00000 0.00000 0.00065 0.00063 1.94825 A53 1.95463 0.00000 0.00000 -0.00059 -0.00060 1.95403 A54 2.08270 -0.00001 0.00001 0.00018 0.00013 2.08282 A55 2.12769 0.00002 -0.00001 -0.00108 -0.00115 2.12654 A56 2.07141 -0.00001 0.00000 0.00185 0.00181 2.07322 A57 2.11363 0.00001 0.00000 -0.00010 -0.00011 2.11352 A58 2.08015 -0.00001 0.00000 0.00313 0.00308 2.08323 A59 2.08935 0.00000 0.00000 -0.00316 -0.00320 2.08615 A60 2.06898 0.00000 0.00000 -0.00225 -0.00220 2.06679 A61 2.12484 0.00000 -0.00001 0.00334 0.00331 2.12815 A62 2.08936 0.00000 0.00000 -0.00110 -0.00112 2.08824 A63 2.12871 0.00000 0.00000 0.00414 0.00404 2.13275 A64 2.07723 0.00000 0.00000 0.00352 0.00335 2.08058 A65 2.07724 0.00000 0.00000 -0.00771 -0.00788 2.06936 A66 2.07296 0.00001 0.00000 -0.00189 -0.00185 2.07111 A67 2.08888 0.00000 0.00000 -0.00933 -0.00934 2.07954 A68 2.12134 0.00000 0.00000 0.01121 0.01119 2.13253 A69 2.11049 0.00000 0.00000 -0.00187 -0.00185 2.10864 A70 2.09242 0.00000 0.00000 -0.00248 -0.00249 2.08993 A71 2.08022 -0.00001 0.00000 0.00433 0.00433 2.08455 A72 2.19862 -0.00001 0.00000 0.03371 0.03357 2.23218 A73 2.02534 0.00000 0.00000 -0.01024 -0.01038 2.01497 A74 2.05902 0.00001 0.00000 -0.02289 -0.02302 2.03600 A75 2.16490 0.00000 0.00002 -0.02924 -0.02929 2.13561 A76 2.10745 -0.00001 0.00001 -0.00039 -0.00045 2.10700 A77 2.01082 0.00001 -0.00002 0.02952 0.02942 2.04024 A78 1.93031 0.00001 0.00000 0.01393 0.01392 1.94422 A79 1.85227 0.00000 0.00000 -0.00460 -0.00461 1.84766 A80 1.89269 0.00000 0.00004 -0.02064 -0.02081 1.87188 A81 1.95295 0.00000 -0.00001 -0.00802 -0.00797 1.94497 A82 1.91463 0.00000 -0.00003 0.02280 0.02284 1.93747 A83 1.91933 0.00000 0.00001 -0.00507 -0.00516 1.91417 A84 2.02406 -0.00001 -0.00001 -0.01699 -0.01702 2.00705 A85 1.89413 0.00000 0.00003 -0.00895 -0.00883 1.88530 A86 1.90773 0.00000 -0.00003 0.00576 0.00569 1.91342 A87 1.87076 0.00001 0.00001 0.01816 0.01809 1.88885 A88 1.89286 0.00000 0.00000 -0.00212 -0.00216 1.89070 A89 1.86817 0.00000 0.00000 0.00601 0.00598 1.87416 A90 1.96659 0.00000 0.00002 -0.01444 -0.01438 1.95222 A91 1.85971 0.00000 -0.00001 0.01626 0.01617 1.87588 A92 1.90961 0.00000 -0.00003 0.00900 0.00892 1.91853 A93 1.93266 0.00000 0.00000 -0.00751 -0.00745 1.92521 A94 1.88328 0.00000 0.00000 -0.00029 -0.00026 1.88302 A95 1.91174 0.00000 0.00002 -0.00269 -0.00280 1.90894 A96 1.95965 0.00000 -0.00001 0.00314 0.00311 1.96276 A97 1.90121 0.00000 0.00001 -0.01658 -0.01656 1.88466 A98 1.96328 0.00000 -0.00002 0.00668 0.00666 1.96994 A99 1.87492 0.00000 -0.00001 0.00485 0.00484 1.87976 A100 1.89565 0.00000 0.00001 0.00011 0.00008 1.89573 A101 1.86471 0.00000 0.00001 0.00169 0.00171 1.86642 A102 1.96212 0.00000 0.00001 -0.00078 -0.00077 1.96135 A103 2.18948 0.00001 0.00000 -0.00205 -0.00205 2.18743 A104 2.13153 -0.00001 -0.00001 0.00286 0.00285 2.13438 A105 1.86043 0.00000 0.00000 -0.00180 -0.00180 1.85864 A106 1.84627 0.00000 -0.00001 -0.01050 -0.01052 1.83575 A107 1.88989 0.00000 -0.00001 0.00055 0.00054 1.89043 D1 3.10147 0.00000 -0.00007 -0.01495 -0.01505 3.08643 D2 -1.08319 0.00000 -0.00006 -0.02221 -0.02228 -1.10547 D3 1.01107 0.00001 -0.00005 -0.01625 -0.01632 0.99474 D4 -1.03668 -0.00001 -0.00005 -0.02785 -0.02789 -1.06457 D5 1.06184 0.00000 -0.00004 -0.03511 -0.03512 1.02672 D6 -3.12709 0.00000 -0.00003 -0.02916 -0.02916 3.12693 D7 1.03057 0.00000 -0.00010 -0.02886 -0.02897 1.00160 D8 3.12909 0.00000 -0.00009 -0.03612 -0.03620 3.09289 D9 -1.05984 0.00000 -0.00008 -0.03017 -0.03025 -1.09009 D10 -3.08820 -0.00001 0.00006 -0.00675 -0.00676 -3.09496 D11 -0.99075 -0.00001 0.00006 -0.01063 -0.01065 -1.00140 D12 1.10054 -0.00001 0.00007 -0.01270 -0.01268 1.08787 D13 1.04001 0.00001 0.00003 -0.00953 -0.00946 1.03054 D14 3.13746 0.00001 0.00003 -0.01340 -0.01335 3.12411 D15 -1.05444 0.00000 0.00004 -0.01548 -0.01538 -1.06981 D16 -1.02442 0.00000 0.00004 0.00507 0.00513 -1.01929 D17 1.07302 0.00000 0.00004 0.00120 0.00125 1.07427 D18 -3.11887 0.00000 0.00005 -0.00087 -0.00078 -3.11965 D19 2.20712 -0.00001 0.00024 0.01946 0.01967 2.22678 D20 -0.93746 0.00000 0.00027 -0.00035 -0.00005 -0.93751 D21 -1.92046 0.00000 0.00026 0.02957 0.02975 -1.89070 D22 1.21815 0.00000 0.00029 0.00975 0.01004 1.22819 D23 0.14551 0.00000 0.00029 0.01890 0.01920 0.16471 D24 -2.99907 0.00000 0.00033 -0.00092 -0.00051 -2.99958 D25 -3.12686 0.00000 0.00011 0.02738 0.02722 -3.09964 D26 -0.00704 0.00001 0.00011 0.01900 0.01879 0.01176 D27 0.01793 0.00000 0.00007 0.04863 0.04862 0.06655 D28 3.13775 0.00000 0.00007 0.04025 0.04019 -3.10524 D29 3.10382 0.00000 -0.00002 0.00547 0.00491 3.10873 D30 -0.04073 0.00000 0.00002 -0.01408 -0.01400 -0.05473 D31 0.03675 -0.00001 -0.00011 -0.04920 -0.04943 -0.01268 D32 -3.11083 0.00000 0.00000 -0.04360 -0.04364 3.12872 D33 -3.08222 -0.00001 -0.00012 -0.04093 -0.04130 -3.12351 D34 0.05339 0.00000 -0.00001 -0.03534 -0.03550 0.01789 D35 -2.22201 0.00000 -0.00025 0.02465 0.02433 -2.19768 D36 0.89740 0.00000 -0.00026 0.05601 0.05579 0.95318 D37 0.89594 0.00000 -0.00025 0.01579 0.01550 0.91144 D38 -2.26784 0.00000 -0.00025 0.04714 0.04695 -2.22088 D39 -0.06474 0.00000 0.00007 0.01541 0.01550 -0.04925 D40 3.08229 0.00000 -0.00003 0.01037 0.01023 3.09253 D41 -2.34778 0.00000 0.00024 0.01456 0.01475 -2.33303 D42 0.85114 0.00000 0.00029 -0.00509 -0.00485 0.84629 D43 0.78820 0.00001 0.00035 0.01979 0.02018 0.80838 D44 -2.29606 0.00001 0.00039 0.00014 0.00058 -2.29548 D45 0.04192 0.00000 0.00002 0.02450 0.02451 0.06644 D46 -3.12941 -0.00001 -0.00001 -0.00868 -0.00849 -3.13790 D47 0.01090 -0.00001 -0.00007 -0.02517 -0.02534 -0.01443 D48 -3.10103 0.00000 -0.00004 0.00828 0.00834 -3.09269 D49 -3.03641 0.00001 -0.00015 -0.02754 -0.02764 -3.06406 D50 0.61547 0.00001 -0.00024 0.00281 0.00261 0.61808 D51 0.07822 0.00000 -0.00017 -0.05785 -0.05807 0.02014 D52 -2.55308 0.00000 -0.00027 -0.02751 -0.02782 -2.58090 D53 0.92844 0.00000 0.00013 0.06570 0.06578 0.99422 D54 3.01002 0.00000 0.00010 0.06729 0.06734 3.07736 D55 -1.15926 0.00000 0.00012 0.06383 0.06391 -1.09535 D56 -2.71001 0.00000 0.00022 0.03801 0.03828 -2.67174 D57 -0.62844 0.00000 0.00020 0.03959 0.03984 -0.58860 D58 1.48547 0.00000 0.00022 0.03613 0.03640 1.52187 D59 -1.36064 -0.00001 -0.00001 -0.00365 -0.00369 -1.36433 D60 0.67153 -0.00002 -0.00001 -0.01012 -0.01015 0.66138 D61 2.95301 0.00000 -0.00001 -0.00060 -0.00063 2.95238 D62 2.28156 0.00000 -0.00009 0.02682 0.02674 2.30830 D63 -1.96946 0.00000 -0.00009 0.02035 0.02028 -1.94917 D64 0.31202 0.00001 -0.00010 0.02987 0.02980 0.34182 D65 -3.09928 0.00000 -0.00001 -0.00264 -0.00264 -3.10191 D66 -1.02727 0.00000 -0.00001 -0.00210 -0.00212 -1.02940 D67 1.09395 0.00000 -0.00001 0.00220 0.00219 1.09615 D68 1.14183 0.00000 -0.00001 -0.00043 -0.00042 1.14141 D69 -3.06935 -0.00001 -0.00001 0.00012 0.00010 -3.06926 D70 -0.94813 -0.00001 -0.00001 0.00442 0.00441 -0.94372 D71 -1.16988 0.00001 -0.00003 -0.00795 -0.00797 -1.17785 D72 0.90212 0.00001 -0.00004 -0.00740 -0.00746 0.89467 D73 3.02335 0.00001 -0.00003 -0.00310 -0.00314 3.02021 D74 -3.10352 0.00000 0.00000 -0.02175 -0.02177 -3.12529 D75 0.04964 0.00000 0.00000 -0.00760 -0.00760 0.04204 D76 -0.01740 0.00000 -0.00004 -0.00283 -0.00286 -0.02026 D77 3.13576 0.00000 -0.00004 0.01132 0.01131 -3.13611 D78 3.08763 0.00000 -0.00001 0.01690 0.01690 3.10453 D79 -0.04218 0.00000 -0.00002 0.01797 0.01793 -0.02425 D80 0.00301 0.00000 0.00003 -0.00258 -0.00255 0.00046 D81 -3.12680 0.00000 0.00002 -0.00151 -0.00151 -3.12832 D82 0.01741 0.00000 0.00002 0.00233 0.00234 0.01975 D83 -3.12623 0.00000 0.00000 0.00020 0.00016 -3.12607 D84 -3.13581 0.00000 0.00001 -0.01185 -0.01182 3.13556 D85 0.00374 0.00000 0.00000 -0.01399 -0.01400 -0.01026 D86 -0.00308 0.00000 0.00002 0.00362 0.00365 0.00058 D87 3.13633 -0.00001 -0.00004 -0.02846 -0.02860 3.10774 D88 3.14052 0.00000 0.00004 0.00571 0.00578 -3.13689 D89 -0.00325 -0.00001 -0.00003 -0.02637 -0.02647 -0.02973 D90 -0.01086 0.00000 -0.00004 -0.00887 -0.00890 -0.01976 D91 3.13300 0.00000 -0.00003 -0.00794 -0.00796 3.12504 D92 3.13291 0.00001 0.00003 0.02320 0.02314 -3.12714 D93 -0.00641 0.00000 0.00004 0.02413 0.02408 0.01767 D94 0.01079 0.00000 0.00001 0.00826 0.00824 0.01902 D95 3.14068 0.00000 0.00002 0.00715 0.00716 -3.13535 D96 -3.13312 0.00000 0.00000 0.00728 0.00723 -3.12589 D97 -0.00323 0.00000 0.00001 0.00617 0.00615 0.00293 D98 3.12211 0.00001 0.00002 0.04939 0.04925 -3.11182 D99 -0.02531 0.00000 0.00000 0.02634 0.02638 0.00106 D100 0.00309 0.00000 0.00002 0.01734 0.01732 0.02041 D101 3.13885 0.00000 0.00001 -0.00572 -0.00556 3.13329 D102 -2.05575 -0.00001 0.00013 -0.08933 -0.08920 -2.14495 D103 2.10583 0.00000 0.00014 -0.08472 -0.08458 2.02124 D104 0.04439 0.00000 0.00011 -0.06590 -0.06600 -0.02161 D105 1.09138 0.00000 0.00015 -0.06735 -0.06707 1.02432 D106 -1.03023 0.00000 0.00015 -0.06274 -0.06245 -1.09268 D107 -3.09167 0.00000 0.00013 -0.04392 -0.04386 -3.13553 D108 3.08927 0.00000 0.00006 -0.04522 -0.04513 3.04415 D109 -1.08810 0.00000 0.00009 -0.03994 -0.03973 -1.12783 D110 0.94366 0.00000 0.00009 -0.03460 -0.03443 0.90923 D111 -1.13284 -0.00001 0.00006 -0.04698 -0.04696 -1.17980 D112 0.97297 0.00000 0.00008 -0.04170 -0.04157 0.93141 D113 3.00474 0.00000 0.00009 -0.03636 -0.03627 2.96847 D114 1.00230 0.00000 0.00004 -0.04287 -0.04295 0.95935 D115 3.10812 0.00000 0.00006 -0.03758 -0.03756 3.07056 D116 -1.14331 0.00000 0.00007 -0.03224 -0.03226 -1.17556 D117 3.02636 0.00001 0.00000 0.15340 0.15341 -3.10342 D118 0.91932 0.00000 0.00000 0.14393 0.14394 1.06326 D119 -1.21314 0.00000 0.00005 0.12389 0.12391 -1.08923 D120 -1.20609 0.00000 0.00018 0.04144 0.04155 -1.16454 D121 2.95420 0.00000 0.00018 0.04857 0.04876 3.00296 D122 0.88889 0.00000 0.00018 0.03789 0.03796 0.92685 D123 2.95876 0.00000 0.00014 0.05043 0.05062 3.00938 D124 0.83587 0.00000 0.00014 0.05756 0.05783 0.89370 D125 -1.22944 0.00000 0.00014 0.04688 0.04703 -1.18241 D126 0.94730 0.00000 0.00014 0.03513 0.03526 0.98256 D127 -1.17559 0.00000 0.00014 0.04226 0.04247 -1.13312 D128 3.04228 0.00000 0.00014 0.03158 0.03167 3.07395 D129 -3.13797 0.00000 0.00003 0.01391 0.01393 -3.12404 D130 -1.06349 0.00000 0.00002 0.01100 0.01101 -1.05248 D131 1.00052 0.00000 0.00003 0.00634 0.00634 1.00686 D132 -1.05699 0.00000 0.00002 0.01978 0.01984 -1.03715 D133 1.01749 0.00000 0.00002 0.01687 0.01692 1.03442 D134 3.08150 0.00000 0.00003 0.01221 0.01225 3.09375 D135 1.03512 0.00000 0.00004 0.01188 0.01192 1.04703 D136 3.10960 0.00000 0.00004 0.00897 0.00900 3.11860 D137 -1.10958 0.00000 0.00005 0.00431 0.00433 -1.10525 D138 -3.12667 0.00000 0.00004 0.00863 0.00865 -3.11802 D139 1.01222 0.00000 0.00002 0.02037 0.02042 1.03264 D140 -1.06276 0.00000 0.00001 0.02702 0.02700 -1.03576 D141 -2.81337 0.00000 0.00022 -0.01260 -0.01238 -2.82575 D142 0.33900 0.00000 0.00025 -0.01600 -0.01575 0.32325 D143 1.37995 0.00000 0.00022 0.00283 0.00305 1.38300 D144 -1.75086 0.00000 0.00025 -0.00057 -0.00032 -1.75118 D145 -0.63102 0.00000 0.00021 -0.00173 -0.00153 -0.63255 D146 2.52135 0.00000 0.00023 -0.00513 -0.00490 2.51645 D147 -3.10774 0.00000 0.00003 0.01344 0.01347 -3.09427 D148 0.02348 0.00000 0.00001 0.01668 0.01669 0.04017 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.544895 0.001800 NO RMS Displacement 0.158493 0.001200 NO Predicted change in Energy=-6.038222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.229884 -3.257846 -0.123725 2 6 0 -0.505934 -4.162455 1.086121 3 1 0 -0.233081 -3.662312 2.023762 4 1 0 -1.566792 -4.418350 1.135731 5 1 0 0.076703 -5.086709 1.013172 6 6 0 -0.533897 -3.971238 -1.469390 7 1 0 -0.288533 -3.332517 -2.323853 8 1 0 0.058366 -4.889639 -1.545902 9 1 0 -1.596681 -4.226899 -1.513903 10 6 0 -1.042267 -1.979693 -0.054466 11 6 0 -0.515913 -0.679951 -0.166407 12 6 0 -1.457740 0.381883 -0.018397 13 7 0 -2.753448 0.141439 0.196837 14 6 0 -3.153137 -1.143106 0.211964 15 7 0 -2.364438 -2.201800 0.102353 16 7 0 -4.523933 -1.372259 0.436020 17 6 0 -4.976609 -2.772707 0.558149 18 1 0 -4.412395 -3.237588 1.368047 19 1 0 -6.036226 -2.764201 0.791679 20 1 0 -4.805386 -3.339380 -0.363497 21 16 0 -5.681210 -0.253439 -0.214074 22 6 0 -5.615758 1.134428 0.926887 23 1 0 -6.366186 1.842674 0.567662 24 1 0 -5.868778 0.781276 1.927898 25 1 0 -4.613463 1.556636 0.885543 26 8 0 -5.247007 0.201084 -1.530580 27 8 0 -6.963738 -0.914345 -0.033681 28 6 0 -1.090856 1.827090 -0.088495 29 6 0 -1.583990 2.707523 0.881176 30 6 0 -1.279851 4.070106 0.839803 31 6 0 -0.493526 4.539646 -0.202019 32 6 0 -0.003456 3.699140 -1.199515 33 6 0 -0.295870 2.342340 -1.131118 34 1 0 0.083600 1.676829 -1.896672 35 1 0 0.594191 4.121700 -1.999941 36 9 0 -0.222754 5.858743 -0.279526 37 1 0 -1.642973 4.762124 1.592039 38 1 0 -2.193052 2.319885 1.691255 39 6 0 0.933841 -0.450768 -0.384163 40 6 0 1.760547 0.308365 0.336428 41 6 0 3.210559 0.482141 -0.020697 42 6 0 4.131357 0.061439 1.143674 43 6 0 5.628032 0.077939 0.823119 44 6 0 6.002697 -0.991795 -0.216630 45 6 0 7.482481 -1.003693 -0.525440 46 8 0 7.760352 -1.639009 -1.681046 47 1 0 8.732131 -1.634319 -1.773125 48 8 0 8.352553 -0.511684 0.172975 49 1 0 5.740064 -1.974698 0.198188 50 1 0 5.449999 -0.883986 -1.156691 51 8 0 6.322971 -0.148274 2.031084 52 1 0 7.266594 -0.109279 1.793578 53 1 0 5.914707 1.063640 0.414380 54 1 0 3.952670 0.745347 1.981392 55 1 0 3.861846 -0.947117 1.480775 56 8 0 3.371998 1.873295 -0.341612 57 1 0 4.291512 2.018819 -0.612010 58 1 0 3.402280 -0.130694 -0.917880 59 1 0 1.398257 0.855564 1.205089 60 1 0 1.366489 -0.964610 -1.247490 61 1 0 0.829045 -2.988792 -0.103063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1699979 0.0547775 0.0439486 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3617.5256886291 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.38D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.006862 -0.000240 0.006419 Ang= 1.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75400174 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006182783 0.002874528 -0.003731373 2 6 0.000867437 -0.000006344 0.000126128 3 1 -0.000515993 0.000424791 0.000370924 4 1 0.000150276 -0.000119452 0.000968888 5 1 -0.000556490 -0.000087656 0.000139550 6 6 0.003725186 -0.006995354 -0.001203171 7 1 0.000053937 0.000832031 0.000011352 8 1 -0.000335165 0.000538433 0.000722260 9 1 -0.001183610 0.000806182 0.000212933 10 6 0.005928237 0.005671501 0.006630643 11 6 0.004308677 -0.001802062 -0.003815513 12 6 -0.004556474 -0.000121640 0.000878508 13 7 0.000582312 -0.000061264 0.004141649 14 6 0.007692717 0.001332067 -0.006626183 15 7 -0.002413558 -0.001747432 -0.001431725 16 7 -0.005457412 -0.002013983 0.001109617 17 6 -0.001296459 -0.000772080 -0.003354714 18 1 -0.000165180 -0.000040840 0.000589300 19 1 0.001525814 0.000108477 0.001148506 20 1 0.000302944 -0.000265380 -0.000381031 21 16 -0.003020668 -0.006753795 -0.010120085 22 6 -0.000218408 -0.000147322 -0.000307005 23 1 0.000429178 -0.000086603 -0.000485039 24 1 -0.000331398 0.000173233 0.000421060 25 1 0.000198110 0.000063846 -0.000214936 26 8 -0.002151613 0.003090369 -0.000292794 27 8 0.005906848 0.005783346 0.010592472 28 6 -0.004096487 0.000472789 -0.000695397 29 6 0.001769596 -0.000920265 -0.003031954 30 6 -0.000127898 -0.000594300 0.001971600 31 6 -0.002096977 0.003819249 0.000080355 32 6 0.002596101 -0.000724834 -0.001332810 33 6 0.003007791 -0.000806060 0.002470839 34 1 -0.000587459 0.000359299 -0.000042277 35 1 -0.000633354 -0.000154523 0.000775405 36 9 0.000310017 -0.001534858 -0.000329869 37 1 0.000292397 -0.000059145 0.000324926 38 1 0.000165541 0.000348414 0.000475797 39 6 -0.004915168 0.002863613 0.006613059 40 6 0.002395063 -0.001199048 -0.000521787 41 6 0.003041659 0.000527550 -0.002174083 42 6 -0.001006872 0.003065413 -0.000675183 43 6 -0.001282381 0.001938699 -0.000594295 44 6 -0.001048236 -0.000287917 0.001271871 45 6 0.001440330 -0.000752136 -0.000981144 46 8 0.000200199 -0.000713939 0.000110436 47 1 -0.000729777 0.000051427 -0.000531524 48 8 -0.001442257 0.001412450 0.001346653 49 1 -0.001492501 0.000073590 0.000372029 50 1 -0.000134904 -0.000700216 -0.000114653 51 8 0.002850500 -0.001401830 0.000370914 52 1 -0.000577442 -0.001934793 -0.000398951 53 1 0.001147384 0.001436903 -0.000284866 54 1 -0.000505653 -0.000682305 0.000059310 55 1 0.000151617 -0.000100888 0.000325499 56 8 -0.000277044 -0.000088941 0.001231930 57 1 -0.000269097 -0.000873434 -0.000322335 58 1 -0.000106684 -0.002138423 -0.000789432 59 1 -0.000507454 -0.000730575 -0.001227150 60 1 0.001284772 -0.000083769 0.001509564 61 1 -0.002101783 -0.000564796 -0.001362695 ------------------------------------------------------------------- Cartesian Forces: Max 0.010592472 RMS 0.002444084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013271009 RMS 0.001743916 Search for a local minimum. Step number 73 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 59 58 60 63 62 65 66 67 64 68 69 70 71 73 72 ITU= 0 0 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 ITU= 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99884. Iteration 1 RMS(Cart)= 0.15485637 RMS(Int)= 0.00355405 Iteration 2 RMS(Cart)= 0.00873323 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90198 0.00081 0.00657 0.00000 0.00657 2.90855 R2 2.93496 -0.00446 -0.02181 0.00000 -0.02181 2.91315 R3 2.86494 0.00363 0.01178 0.00000 0.01178 2.87672 R4 2.06504 0.00232 0.00322 0.00000 0.00322 2.06826 R5 2.07333 -0.00076 -0.00243 0.00000 -0.00243 2.07090 R6 2.06436 0.00068 0.00251 0.00000 0.00251 2.06686 R7 2.06926 0.00050 0.00168 0.00000 0.00168 2.07094 R8 2.06860 0.00049 0.00285 0.00000 0.00285 2.07146 R9 2.07017 0.00028 0.00088 0.00000 0.00088 2.07105 R10 2.06738 -0.00004 0.00135 0.00000 0.00135 2.06872 R11 2.65835 -0.00220 0.01042 0.00000 0.01042 2.66877 R12 2.55082 -0.00346 -0.01870 0.00000 -0.01870 2.53212 R13 2.69671 -0.00227 -0.01700 0.00000 -0.01700 2.67971 R14 2.80402 -0.00147 -0.00249 0.00000 -0.00249 2.80153 R15 2.52333 0.00071 0.00956 0.00000 0.00957 2.53290 R16 2.82079 -0.00051 -0.00240 0.00000 -0.00240 2.81839 R17 2.54239 -0.00456 -0.01729 0.00000 -0.01729 2.52510 R18 2.50337 0.00348 0.01675 0.00000 0.01675 2.52012 R19 2.66029 -0.00403 -0.01061 0.00000 -0.01061 2.64967 R20 2.79084 -0.00180 -0.00922 0.00000 -0.00922 2.78162 R21 3.28055 0.00230 0.00529 0.00000 0.00529 3.28584 R22 2.06178 0.00011 0.00002 0.00000 0.00002 2.06180 R23 2.05050 0.00177 0.00573 0.00000 0.00573 2.05624 R24 2.06998 -0.00050 -0.00115 0.00000 -0.00115 2.06883 R25 3.39744 0.00045 0.00155 0.00000 0.00155 3.39899 R26 2.75687 0.00343 0.00533 0.00000 0.00533 2.76220 R27 2.74773 0.01327 0.02093 0.00000 0.02093 2.76865 R28 2.06474 0.00023 0.00039 0.00000 0.00039 2.06513 R29 2.06210 -0.00016 -0.00033 0.00000 -0.00033 2.06177 R30 2.05673 0.00005 0.00021 0.00000 0.00021 2.05695 R31 2.64468 0.00170 0.00707 0.00000 0.00707 2.65174 R32 2.66213 -0.00346 -0.01125 0.00000 -0.01125 2.65089 R33 2.63943 -0.00188 -0.00692 0.00000 -0.00692 2.63251 R34 2.05055 0.00029 0.00057 0.00000 0.00057 2.05112 R35 2.62132 0.00091 0.00527 0.00000 0.00527 2.62659 R36 2.04981 0.00015 0.00052 0.00000 0.00052 2.05034 R37 2.63318 -0.00137 -0.00609 0.00000 -0.00609 2.62709 R38 2.54892 0.00000 -0.00082 0.00000 -0.00082 2.54810 R39 2.62603 0.00067 0.00480 0.00000 0.00480 2.63083 R40 2.04965 -0.00007 0.00000 0.00000 0.00000 2.04965 R41 2.04665 0.00057 0.00253 0.00000 0.00253 2.04917 R42 2.52049 0.00495 0.00702 0.00000 0.00702 2.52750 R43 2.06711 -0.00092 -0.00553 0.00000 -0.00553 2.06159 R44 2.84105 0.00146 0.00156 0.00000 0.00156 2.84261 R45 2.05733 0.00003 0.00031 0.00000 0.00031 2.05764 R46 2.91571 -0.00149 -0.00361 0.00000 -0.00361 2.91210 R47 2.71513 -0.00128 -0.00948 0.00000 -0.00948 2.70565 R48 2.08493 -0.00089 0.00048 0.00000 0.00048 2.08540 R49 2.89262 0.00092 0.00405 0.00000 0.00405 2.89666 R50 2.07132 -0.00028 0.00004 0.00000 0.00004 2.07136 R51 2.07307 0.00034 0.00076 0.00000 0.00076 2.07384 R52 2.90661 0.00336 0.00496 0.00000 0.00496 2.91157 R53 2.66799 0.00372 0.00819 0.00000 0.00819 2.67618 R54 2.08800 0.00074 0.00252 0.00000 0.00252 2.09053 R55 2.85672 0.00044 0.00096 0.00000 0.00096 2.85768 R56 2.07625 0.00017 0.00013 0.00000 0.00013 2.07638 R57 2.07079 -0.00066 -0.00074 0.00000 -0.00074 2.07005 R58 2.54676 0.00010 0.00092 0.00000 0.00092 2.54768 R59 2.30429 -0.00205 -0.00277 0.00000 -0.00277 2.30152 R60 1.84464 0.00074 0.00121 0.00000 0.00121 1.84585 R61 1.84028 0.00139 0.00259 0.00000 0.00259 1.84287 R62 1.83196 0.00066 0.00085 0.00000 0.00085 1.83281 A1 1.95718 -0.00268 -0.01759 0.00000 -0.01759 1.93959 A2 1.94369 0.00001 -0.00520 0.00000 -0.00520 1.93850 A3 1.88003 0.00112 0.00055 0.00000 0.00055 1.88058 A4 1.89858 0.00267 0.02255 0.00000 0.02255 1.92112 A5 1.89564 -0.00036 -0.00322 0.00000 -0.00322 1.89242 A6 1.88685 -0.00076 0.00307 0.00000 0.00307 1.88991 A7 1.93912 0.00000 0.00402 0.00000 0.00402 1.94315 A8 1.92659 0.00088 0.00408 0.00000 0.00408 1.93067 A9 1.92738 -0.00066 -0.00604 0.00000 -0.00604 1.92134 A10 1.88544 -0.00013 0.00148 0.00000 0.00148 1.88693 A11 1.88534 0.00017 0.00008 0.00000 0.00008 1.88542 A12 1.89866 -0.00027 -0.00375 0.00000 -0.00375 1.89491 A13 1.94381 -0.00010 0.00449 0.00000 0.00449 1.94830 A14 1.91746 0.00097 0.00807 0.00000 0.00807 1.92553 A15 1.91002 0.00174 0.01553 0.00000 0.01553 1.92555 A16 1.88964 -0.00033 -0.00352 0.00000 -0.00352 1.88612 A17 1.89900 -0.00114 -0.01527 0.00000 -0.01527 1.88374 A18 1.90334 -0.00121 -0.01034 0.00000 -0.01034 1.89300 A19 2.18318 -0.01039 -0.03774 0.00000 -0.03774 2.14544 A20 1.97301 0.01008 0.03373 0.00000 0.03373 2.00674 A21 2.12677 0.00032 0.00424 0.00000 0.00424 2.13101 A22 2.01783 0.00126 0.00113 0.00000 0.00113 2.01896 A23 2.11760 -0.00690 -0.01632 0.00000 -0.01632 2.10128 A24 2.14734 0.00564 0.01539 0.00000 0.01539 2.16273 A25 2.12135 -0.00060 -0.00188 0.00000 -0.00188 2.11946 A26 2.15715 0.00297 0.00958 0.00000 0.00958 2.16673 A27 2.00469 -0.00237 -0.00771 0.00000 -0.00771 1.99698 A28 2.05106 -0.00069 0.00037 0.00000 0.00037 2.05144 A29 2.19597 0.00119 0.00324 0.00000 0.00324 2.19922 A30 2.03364 0.00138 0.01093 0.00000 0.01093 2.04456 A31 2.05196 -0.00250 -0.01292 0.00000 -0.01292 2.03905 A32 2.05023 -0.00141 -0.00592 0.00000 -0.00592 2.04431 A33 2.05554 -0.00086 0.00832 0.00000 0.00832 2.06386 A34 2.07673 -0.00058 -0.00025 0.00000 -0.00025 2.07647 A35 2.02392 0.00158 0.00601 0.00000 0.00601 2.02993 A36 1.88275 0.00074 0.00394 0.00000 0.00394 1.88669 A37 1.88566 0.00066 0.00427 0.00000 0.00427 1.88992 A38 1.95312 -0.00049 0.00112 0.00000 0.00112 1.95424 A39 1.92685 -0.00066 -0.00516 0.00000 -0.00516 1.92169 A40 1.90002 -0.00034 -0.00413 0.00000 -0.00413 1.89589 A41 1.91536 0.00009 -0.00009 0.00000 -0.00009 1.91527 A42 1.80862 -0.00169 -0.00454 0.00000 -0.00454 1.80408 A43 1.91805 0.00044 0.00115 0.00000 0.00115 1.91921 A44 1.82204 0.00150 0.00571 0.00000 0.00571 1.82775 A45 1.89795 0.00096 0.00720 0.00000 0.00720 1.90516 A46 1.87996 0.00045 0.00244 0.00000 0.00244 1.88240 A47 2.11308 -0.00174 -0.01143 0.00000 -0.01143 2.10165 A48 1.84081 0.00100 0.00907 0.00000 0.00907 1.84988 A49 1.90064 -0.00104 -0.00993 0.00000 -0.00993 1.89071 A50 1.88481 0.00043 0.00138 0.00000 0.00138 1.88620 A51 1.93064 -0.00007 -0.00032 0.00000 -0.00032 1.93032 A52 1.94825 -0.00048 -0.00063 0.00000 -0.00063 1.94762 A53 1.95403 0.00019 0.00060 0.00000 0.00060 1.95463 A54 2.08282 -0.00097 -0.00013 0.00000 -0.00013 2.08270 A55 2.12654 0.00118 0.00115 0.00000 0.00115 2.12769 A56 2.07322 -0.00023 -0.00181 0.00000 -0.00181 2.07141 A57 2.11352 0.00021 0.00011 0.00000 0.00011 2.11363 A58 2.08323 -0.00035 -0.00308 0.00000 -0.00308 2.08015 A59 2.08615 0.00014 0.00320 0.00000 0.00320 2.08934 A60 2.06679 0.00005 0.00219 0.00000 0.00219 2.06898 A61 2.12815 -0.00044 -0.00331 0.00000 -0.00331 2.12484 A62 2.08824 0.00039 0.00112 0.00000 0.00112 2.08936 A63 2.13275 -0.00080 -0.00403 0.00000 -0.00403 2.12872 A64 2.08058 -0.00041 -0.00334 0.00000 -0.00334 2.07724 A65 2.06936 0.00124 0.00787 0.00000 0.00787 2.07723 A66 2.07111 0.00060 0.00185 0.00000 0.00185 2.07296 A67 2.07954 0.00074 0.00933 0.00000 0.00933 2.08887 A68 2.13253 -0.00133 -0.01118 0.00000 -0.01118 2.12135 A69 2.10864 0.00018 0.00185 0.00000 0.00185 2.11049 A70 2.08993 0.00026 0.00249 0.00000 0.00249 2.09242 A71 2.08455 -0.00044 -0.00432 0.00000 -0.00432 2.08022 A72 2.23218 -0.00449 -0.03353 0.00000 -0.03353 2.19866 A73 2.01497 0.00071 0.01036 0.00000 0.01036 2.02533 A74 2.03600 0.00380 0.02300 0.00000 0.02300 2.05900 A75 2.13561 0.00484 0.02926 0.00000 0.02926 2.16486 A76 2.10700 -0.00087 0.00045 0.00000 0.00045 2.10745 A77 2.04024 -0.00396 -0.02938 0.00000 -0.02938 2.01086 A78 1.94422 -0.00118 -0.01390 0.00000 -0.01390 1.93032 A79 1.84766 0.00069 0.00461 0.00000 0.00461 1.85227 A80 1.87188 0.00160 0.02078 0.00000 0.02078 1.89267 A81 1.94497 -0.00001 0.00796 0.00000 0.00796 1.95294 A82 1.93747 -0.00108 -0.02281 0.00000 -0.02281 1.91466 A83 1.91417 0.00012 0.00516 0.00000 0.00516 1.91933 A84 2.00705 0.00379 0.01700 0.00000 0.01700 2.02404 A85 1.88530 -0.00081 0.00882 0.00000 0.00882 1.89412 A86 1.91342 -0.00097 -0.00568 0.00000 -0.00568 1.90773 A87 1.88885 -0.00190 -0.01807 0.00000 -0.01807 1.87078 A88 1.89070 -0.00077 0.00216 0.00000 0.00216 1.89286 A89 1.87416 0.00046 -0.00598 0.00000 -0.00598 1.86818 A90 1.95222 0.00345 0.01436 0.00000 0.01436 1.96657 A91 1.87588 -0.00302 -0.01615 0.00000 -0.01615 1.85973 A92 1.91853 -0.00144 -0.00891 0.00000 -0.00891 1.90962 A93 1.92521 0.00034 0.00744 0.00000 0.00744 1.93265 A94 1.88302 -0.00051 0.00026 0.00000 0.00026 1.88328 A95 1.90894 0.00119 0.00280 0.00000 0.00280 1.91173 A96 1.96276 0.00049 -0.00311 0.00000 -0.00311 1.95965 A97 1.88466 0.00116 0.01654 0.00000 0.01654 1.90119 A98 1.96994 -0.00016 -0.00665 0.00000 -0.00665 1.96328 A99 1.87976 -0.00083 -0.00484 0.00000 -0.00484 1.87493 A100 1.89573 -0.00050 -0.00008 0.00000 -0.00008 1.89565 A101 1.86642 -0.00022 -0.00171 0.00000 -0.00171 1.86471 A102 1.96135 0.00022 0.00077 0.00000 0.00077 1.96212 A103 2.18743 0.00138 0.00205 0.00000 0.00205 2.18948 A104 2.13438 -0.00160 -0.00285 0.00000 -0.00285 2.13153 A105 1.85864 0.00055 0.00180 0.00000 0.00180 1.86043 A106 1.83575 0.00274 0.01050 0.00000 0.01050 1.84625 A107 1.89043 -0.00060 -0.00054 0.00000 -0.00054 1.88989 D1 3.08643 -0.00110 0.01503 0.00000 0.01503 3.10146 D2 -1.10547 -0.00068 0.02225 0.00000 0.02225 -1.08322 D3 0.99474 -0.00087 0.01630 0.00000 0.01630 1.01105 D4 -1.06457 0.00045 0.02786 0.00000 0.02786 -1.03671 D5 1.02672 0.00087 0.03508 0.00000 0.03508 1.06180 D6 3.12693 0.00068 0.02913 0.00000 0.02913 -3.12712 D7 1.00160 0.00022 0.02894 0.00000 0.02894 1.03053 D8 3.09289 0.00064 0.03616 0.00000 0.03616 3.12905 D9 -1.09009 0.00045 0.03021 0.00000 0.03021 -1.05988 D10 -3.09496 0.00003 0.00676 0.00000 0.00676 -3.08820 D11 -1.00140 0.00019 0.01063 0.00000 0.01063 -0.99076 D12 1.08787 0.00038 0.01266 0.00000 0.01266 1.10053 D13 1.03054 -0.00008 0.00945 0.00000 0.00945 1.04000 D14 3.12411 0.00008 0.01333 0.00000 0.01333 3.13744 D15 -1.06981 0.00027 0.01536 0.00000 0.01536 -1.05445 D16 -1.01929 -0.00045 -0.00512 0.00000 -0.00512 -1.02442 D17 1.07427 -0.00029 -0.00125 0.00000 -0.00125 1.07303 D18 -3.11965 -0.00010 0.00078 0.00000 0.00078 -3.11887 D19 2.22678 0.00047 -0.01964 0.00000 -0.01964 2.20714 D20 -0.93751 0.00080 0.00005 0.00000 0.00005 -0.93746 D21 -1.89070 -0.00105 -0.02972 0.00000 -0.02972 -1.92042 D22 1.22819 -0.00071 -0.01003 0.00000 -0.01003 1.21816 D23 0.16471 -0.00044 -0.01918 0.00000 -0.01918 0.14553 D24 -2.99958 -0.00010 0.00051 0.00000 0.00051 -2.99907 D25 -3.09964 -0.00055 -0.02719 0.00000 -0.02719 -3.12683 D26 0.01176 -0.00039 -0.01877 0.00000 -0.01877 -0.00702 D27 0.06655 -0.00102 -0.04856 0.00000 -0.04856 0.01798 D28 -3.10524 -0.00085 -0.04015 0.00000 -0.04015 3.13780 D29 3.10873 0.00018 -0.00490 0.00000 -0.00490 3.10383 D30 -0.05473 0.00033 0.01399 0.00000 0.01399 -0.04075 D31 -0.01268 0.00102 0.04938 0.00000 0.04938 0.03669 D32 3.12872 0.00035 0.04359 0.00000 0.04359 -3.11088 D33 -3.12351 0.00110 0.04125 0.00000 0.04125 -3.08226 D34 0.01789 0.00042 0.03546 0.00000 0.03546 0.05335 D35 -2.19768 0.00012 -0.02431 0.00000 -0.02431 -2.22198 D36 0.95318 -0.00089 -0.05573 0.00000 -0.05573 0.89746 D37 0.91144 0.00020 -0.01548 0.00000 -0.01548 0.89596 D38 -2.22088 -0.00082 -0.04690 0.00000 -0.04690 -2.26778 D39 -0.04925 -0.00027 -0.01548 0.00000 -0.01548 -0.06472 D40 3.09253 0.00035 -0.01022 0.00000 -0.01022 3.08231 D41 -2.33303 0.00042 -0.01474 0.00000 -0.01474 -2.34776 D42 0.84629 0.00091 0.00485 0.00000 0.00485 0.85114 D43 0.80838 -0.00022 -0.02016 0.00000 -0.02016 0.78823 D44 -2.29548 0.00028 -0.00058 0.00000 -0.00058 -2.29606 D45 0.06644 -0.00054 -0.02448 0.00000 -0.02448 0.04195 D46 -3.13790 0.00068 0.00848 0.00000 0.00848 -3.12942 D47 -0.01443 0.00050 0.02531 0.00000 0.02531 0.01087 D48 -3.09269 -0.00087 -0.00833 0.00000 -0.00833 -3.10102 D49 -3.06406 -0.00002 0.02761 0.00000 0.02761 -3.03645 D50 0.61808 -0.00077 -0.00261 0.00000 -0.00261 0.61547 D51 0.02014 0.00122 0.05801 0.00000 0.05801 0.07815 D52 -2.58090 0.00047 0.02778 0.00000 0.02778 -2.55312 D53 0.99422 -0.00029 -0.06570 0.00000 -0.06570 0.92852 D54 3.07736 -0.00030 -0.06727 0.00000 -0.06727 3.01010 D55 -1.09535 -0.00006 -0.06383 0.00000 -0.06383 -1.15918 D56 -2.67174 -0.00020 -0.03823 0.00000 -0.03823 -2.70997 D57 -0.58860 -0.00021 -0.03980 0.00000 -0.03980 -0.62839 D58 1.52187 0.00004 -0.03636 0.00000 -0.03636 1.48551 D59 -1.36433 0.00002 0.00368 0.00000 0.00368 -1.36065 D60 0.66138 0.00044 0.01013 0.00000 0.01013 0.67152 D61 2.95238 -0.00039 0.00063 0.00000 0.00063 2.95301 D62 2.30830 0.00000 -0.02671 0.00000 -0.02671 2.28159 D63 -1.94917 0.00042 -0.02026 0.00000 -0.02026 -1.96943 D64 0.34182 -0.00041 -0.02977 0.00000 -0.02977 0.31206 D65 -3.10191 -0.00026 0.00263 0.00000 0.00263 -3.09928 D66 -1.02940 -0.00032 0.00212 0.00000 0.00212 -1.02728 D67 1.09615 -0.00045 -0.00219 0.00000 -0.00219 1.09396 D68 1.14141 -0.00034 0.00042 0.00000 0.00042 1.14183 D69 -3.06926 -0.00040 -0.00010 0.00000 -0.00010 -3.06935 D70 -0.94372 -0.00053 -0.00441 0.00000 -0.00441 -0.94812 D71 -1.17785 0.00085 0.00796 0.00000 0.00796 -1.16989 D72 0.89467 0.00079 0.00745 0.00000 0.00745 0.90211 D73 3.02021 0.00066 0.00314 0.00000 0.00314 3.02335 D74 -3.12529 0.00052 0.02175 0.00000 0.02175 -3.10354 D75 0.04204 0.00015 0.00759 0.00000 0.00759 0.04964 D76 -0.02026 0.00007 0.00286 0.00000 0.00286 -0.01740 D77 -3.13611 -0.00030 -0.01129 0.00000 -0.01129 3.13578 D78 3.10453 -0.00041 -0.01688 0.00000 -0.01688 3.08765 D79 -0.02425 -0.00038 -0.01791 0.00000 -0.01791 -0.04216 D80 0.00046 0.00010 0.00255 0.00000 0.00255 0.00301 D81 -3.12832 0.00013 0.00151 0.00000 0.00151 -3.12680 D82 0.01975 -0.00006 -0.00233 0.00000 -0.00233 0.01742 D83 -3.12607 0.00004 -0.00016 0.00000 -0.00016 -3.12623 D84 3.13556 0.00031 0.01180 0.00000 0.01180 -3.13582 D85 -0.01026 0.00041 0.01398 0.00000 0.01398 0.00372 D86 0.00058 -0.00014 -0.00365 0.00000 -0.00365 -0.00307 D87 3.10774 0.00093 0.02856 0.00000 0.02856 3.13630 D88 -3.13689 -0.00023 -0.00577 0.00000 -0.00577 3.14053 D89 -0.02973 0.00085 0.02644 0.00000 0.02644 -0.00328 D90 -0.01976 0.00031 0.00889 0.00000 0.00889 -0.01087 D91 3.12504 0.00030 0.00795 0.00000 0.00795 3.13299 D92 -3.12714 -0.00073 -0.02311 0.00000 -0.02311 3.13294 D93 0.01767 -0.00074 -0.02406 0.00000 -0.02406 -0.00638 D94 0.01902 -0.00027 -0.00823 0.00000 -0.00823 0.01080 D95 -3.13535 -0.00031 -0.00715 0.00000 -0.00715 3.14069 D96 -3.12589 -0.00026 -0.00722 0.00000 -0.00722 -3.13311 D97 0.00293 -0.00030 -0.00615 0.00000 -0.00615 -0.00322 D98 -3.11182 -0.00117 -0.04920 0.00000 -0.04920 3.12217 D99 0.00106 -0.00086 -0.02635 0.00000 -0.02635 -0.02528 D100 0.02041 -0.00016 -0.01730 0.00000 -0.01730 0.00311 D101 3.13329 0.00015 0.00555 0.00000 0.00555 3.13884 D102 -2.14495 0.00039 0.08910 0.00000 0.08910 -2.05585 D103 2.02124 0.00064 0.08448 0.00000 0.08448 2.10573 D104 -0.02161 -0.00061 0.06592 0.00000 0.06592 0.04431 D105 1.02432 0.00004 0.06699 0.00000 0.06699 1.09131 D106 -1.09268 0.00029 0.06238 0.00000 0.06238 -1.03030 D107 -3.13553 -0.00096 0.04381 0.00000 0.04381 -3.09172 D108 3.04415 0.00084 0.04508 0.00000 0.04508 3.08922 D109 -1.12783 0.00031 0.03969 0.00000 0.03968 -1.08815 D110 0.90923 -0.00012 0.03439 0.00000 0.03439 0.94362 D111 -1.17980 0.00093 0.04691 0.00000 0.04691 -1.13289 D112 0.93141 0.00040 0.04152 0.00000 0.04152 0.97293 D113 2.96847 -0.00003 0.03623 0.00000 0.03623 3.00470 D114 0.95935 0.00032 0.04290 0.00000 0.04290 1.00225 D115 3.07056 -0.00022 0.03751 0.00000 0.03751 3.10807 D116 -1.17556 -0.00064 0.03222 0.00000 0.03222 -1.14334 D117 -3.10342 -0.00146 -0.15323 0.00000 -0.15323 3.02654 D118 1.06326 -0.00046 -0.14377 0.00000 -0.14377 0.91948 D119 -1.08923 0.00083 -0.12377 0.00000 -0.12377 -1.21300 D120 -1.16454 -0.00056 -0.04150 0.00000 -0.04150 -1.20604 D121 3.00296 -0.00110 -0.04870 0.00000 -0.04870 2.95426 D122 0.92685 0.00006 -0.03791 0.00000 -0.03791 0.88894 D123 3.00938 -0.00064 -0.05056 0.00000 -0.05056 2.95882 D124 0.89370 -0.00117 -0.05776 0.00000 -0.05776 0.83593 D125 -1.18241 -0.00001 -0.04697 0.00000 -0.04697 -1.22939 D126 0.98256 0.00023 -0.03522 0.00000 -0.03522 0.94734 D127 -1.13312 -0.00030 -0.04242 0.00000 -0.04242 -1.17554 D128 3.07395 0.00086 -0.03163 0.00000 -0.03163 3.04232 D129 -3.12404 0.00012 -0.01391 0.00000 -0.01391 -3.13795 D130 -1.05248 0.00013 -0.01100 0.00000 -0.01100 -1.06347 D131 1.00686 0.00053 -0.00634 0.00000 -0.00634 1.00053 D132 -1.03715 -0.00121 -0.01981 0.00000 -0.01981 -1.05697 D133 1.03442 -0.00119 -0.01690 0.00000 -0.01690 1.01751 D134 3.09375 -0.00080 -0.01224 0.00000 -0.01224 3.08151 D135 1.04703 0.00012 -0.01190 0.00000 -0.01190 1.03513 D136 3.11860 0.00014 -0.00899 0.00000 -0.00899 3.10961 D137 -1.10525 0.00053 -0.00433 0.00000 -0.00433 -1.10957 D138 -3.11802 0.00161 -0.00864 0.00000 -0.00864 -3.12666 D139 1.03264 -0.00090 -0.02040 0.00000 -0.02040 1.01224 D140 -1.03576 -0.00121 -0.02697 0.00000 -0.02697 -1.06273 D141 -2.82575 0.00042 0.01237 0.00000 0.01237 -2.81338 D142 0.32325 0.00038 0.01573 0.00000 0.01573 0.33898 D143 1.38300 -0.00076 -0.00305 0.00000 -0.00305 1.37995 D144 -1.75118 -0.00081 0.00032 0.00000 0.00032 -1.75086 D145 -0.63255 0.00019 0.00153 0.00000 0.00153 -0.63102 D146 2.51645 0.00014 0.00489 0.00000 0.00489 2.52134 D147 -3.09427 -0.00040 -0.01346 0.00000 -0.01346 -3.10773 D148 0.04017 -0.00034 -0.01667 0.00000 -0.01667 0.02350 Item Value Threshold Converged? Maximum Force 0.013271 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.544245 0.001800 NO RMS Displacement 0.158309 0.001200 NO Predicted change in Energy=-4.798054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166231 -3.210310 -0.395902 2 6 0 -0.327980 -4.175033 0.792411 3 1 0 -0.045891 -3.695458 1.736536 4 1 0 -1.365584 -4.510170 0.877980 5 1 0 0.312245 -5.053592 0.653754 6 6 0 -0.509469 -3.906639 -1.727725 7 1 0 -0.345333 -3.243069 -2.584649 8 1 0 0.114301 -4.797502 -1.863326 9 1 0 -1.559988 -4.214455 -1.736193 10 6 0 -1.031555 -1.970834 -0.216200 11 6 0 -0.516431 -0.657897 -0.289013 12 6 0 -1.456089 0.383303 -0.079769 13 7 0 -2.737803 0.120225 0.210988 14 6 0 -3.118342 -1.160616 0.222561 15 7 0 -2.328723 -2.214964 0.014446 16 7 0 -4.464272 -1.425496 0.512948 17 6 0 -4.881005 -2.828994 0.665356 18 1 0 -4.226804 -3.298813 1.401355 19 1 0 -5.910616 -2.843125 1.017054 20 1 0 -4.804037 -3.383563 -0.275424 21 16 0 -5.680868 -0.316981 -0.047838 22 6 0 -5.573582 1.044905 1.122189 23 1 0 -6.355424 1.751867 0.833780 24 1 0 -5.760674 0.652933 2.123051 25 1 0 -4.582513 1.486700 1.036129 26 8 0 -5.336039 0.169017 -1.382548 27 8 0 -6.950958 -1.009501 0.184181 28 6 0 -1.125762 1.835917 -0.151529 29 6 0 -1.600389 2.698947 0.847970 30 6 0 -1.352107 4.068623 0.793500 31 6 0 -0.638215 4.571707 -0.287788 32 6 0 -0.166882 3.749784 -1.305104 33 6 0 -0.408941 2.381034 -1.227090 34 1 0 -0.045068 1.733764 -2.017350 35 1 0 0.379400 4.182963 -2.135975 36 9 0 -0.397804 5.896879 -0.353267 37 1 0 -1.702008 4.743435 1.567712 38 1 0 -2.160706 2.286513 1.681067 39 6 0 0.926755 -0.431304 -0.541386 40 6 0 1.744486 0.325215 0.198814 41 6 0 3.210750 0.505936 -0.084329 42 6 0 4.058967 -0.032360 1.084215 43 6 0 5.578727 0.025540 0.892894 44 6 0 6.079965 -0.957780 -0.182147 45 6 0 7.580455 -0.896854 -0.359959 46 8 0 7.981046 -1.425319 -1.533769 47 1 0 8.956243 -1.371006 -1.545824 48 8 0 8.369535 -0.440798 0.447923 49 1 0 5.826359 -1.981720 0.125310 50 1 0 5.605529 -0.791996 -1.155479 51 8 0 6.155502 -0.271228 2.151786 52 1 0 7.120378 -0.217758 2.020705 53 1 0 5.871707 1.046351 0.583189 54 1 0 3.823206 0.549575 1.982681 55 1 0 3.774186 -1.071923 1.290501 56 8 0 3.407109 1.910027 -0.284161 57 1 0 4.359292 2.075535 -0.365569 58 1 0 3.458326 -0.044484 -1.008214 59 1 0 1.369415 0.866273 1.066099 60 1 0 1.349983 -0.951517 -1.401862 61 1 0 0.881481 -2.895639 -0.429987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687638 0.0544980 0.0438142 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4833379838 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 0.000008 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.006854 0.000239 -0.006411 Ang= -1.08 deg. 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(RB3LYP) = -1968.75634623 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019945 0.000006222 -0.000017398 2 6 0.000002012 0.000011046 -0.000012234 3 1 0.000000276 -0.000004019 -0.000000488 4 1 0.000007348 0.000004785 0.000010003 5 1 0.000001442 0.000002871 -0.000001249 6 6 0.000032290 -0.000024908 -0.000001806 7 1 -0.000003985 0.000020035 -0.000012527 8 1 0.000005200 -0.000001440 -0.000000548 9 1 -0.000003587 0.000006612 0.000004977 10 6 0.000011525 0.000026169 0.000006345 11 6 -0.000000086 -0.000028204 0.000026946 12 6 0.000025749 -0.000015094 -0.000024888 13 7 -0.000011571 -0.000001889 -0.000000369 14 6 -0.000006963 0.000027215 0.000022774 15 7 0.000006478 -0.000004888 0.000001658 16 7 -0.000015565 -0.000031472 -0.000008201 17 6 0.000000662 -0.000000998 -0.000016371 18 1 -0.000002078 -0.000000433 -0.000004070 19 1 -0.000003452 0.000001901 -0.000006196 20 1 -0.000001391 0.000000619 0.000002769 21 16 -0.000021808 -0.000034888 -0.000014305 22 6 0.000005640 0.000005712 -0.000004053 23 1 0.000005698 -0.000000270 -0.000003765 24 1 -0.000000079 0.000000661 0.000002236 25 1 0.000001335 0.000003397 0.000002850 26 8 -0.000004494 0.000012503 -0.000015774 27 8 0.000035425 0.000026043 0.000029777 28 6 -0.000022508 0.000014880 0.000019571 29 6 0.000011733 0.000001537 -0.000008479 30 6 0.000003227 -0.000001822 -0.000003113 31 6 0.000000780 -0.000016080 -0.000013292 32 6 -0.000001997 -0.000000806 0.000008256 33 6 0.000009404 0.000000402 -0.000011146 34 1 0.000000469 0.000004969 -0.000005332 35 1 -0.000001261 -0.000001446 0.000001773 36 9 0.000001416 0.000004798 0.000001974 37 1 0.000000885 -0.000002626 0.000000432 38 1 -0.000001516 -0.000004510 0.000000602 39 6 -0.000044936 0.000028148 0.000050346 40 6 0.000001187 -0.000048220 -0.000049886 41 6 -0.000006170 0.000007638 0.000024464 42 6 0.000008019 -0.000013615 -0.000012439 43 6 -0.000017028 0.000021976 0.000009433 44 6 0.000012050 0.000000430 -0.000002402 45 6 0.000007390 0.000001902 0.000006339 46 8 0.000001053 0.000007695 0.000010227 47 1 -0.000013366 -0.000006537 -0.000007834 48 8 -0.000007156 -0.000007535 -0.000002877 49 1 -0.000005150 0.000004903 0.000004224 50 1 -0.000001279 -0.000000303 0.000006115 51 8 0.000004208 -0.000013702 0.000012008 52 1 -0.000001798 -0.000000672 -0.000004933 53 1 0.000004228 0.000002321 0.000001077 54 1 -0.000001581 0.000002898 0.000001249 55 1 0.000000869 -0.000000764 -0.000000152 56 8 0.000017092 0.000008406 -0.000012989 57 1 -0.000008823 -0.000003994 -0.000002299 58 1 0.000004851 -0.000003855 0.000001373 59 1 -0.000006013 0.000004138 0.000007375 60 1 0.000010496 0.000001861 0.000000581 61 1 -0.000004847 0.000000295 0.000003661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050346 RMS 0.000013327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000052548 RMS 0.000009168 Search for a local minimum. Step number 74 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 59 58 60 63 62 65 66 67 64 68 69 70 71 73 74 ITU= 0 0 0 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 ITU= 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00000 0.00075 0.00178 0.00222 Eigenvalues --- 0.00255 0.00271 0.00279 0.00315 0.00448 Eigenvalues --- 0.00494 0.00501 0.00530 0.00567 0.00751 Eigenvalues --- 0.00907 0.01258 0.01385 0.01426 0.01530 Eigenvalues --- 0.01595 0.01629 0.01688 0.01764 0.01765 Eigenvalues --- 0.01767 0.01770 0.01802 0.01854 0.01942 Eigenvalues --- 0.01965 0.02254 0.02413 0.02522 0.02743 Eigenvalues --- 0.03201 0.03458 0.03625 0.03717 0.04251 Eigenvalues --- 0.04390 0.04652 0.04685 0.04742 0.04982 Eigenvalues --- 0.05213 0.05237 0.05325 0.05374 0.05420 Eigenvalues --- 0.05474 0.05521 0.05771 0.06104 0.06419 Eigenvalues --- 0.06773 0.07061 0.07408 0.07734 0.08363 Eigenvalues --- 0.08906 0.09198 0.09254 0.10252 0.12610 Eigenvalues --- 0.12803 0.13707 0.14334 0.15170 0.15401 Eigenvalues --- 0.15561 0.15691 0.15811 0.15867 0.15954 Eigenvalues --- 0.15972 0.15995 0.16001 0.16006 0.16016 Eigenvalues --- 0.16027 0.16067 0.16115 0.16257 0.16393 Eigenvalues --- 0.16744 0.16951 0.17379 0.17557 0.17991 Eigenvalues --- 0.18018 0.18352 0.18414 0.19711 0.20148 Eigenvalues --- 0.20437 0.21615 0.22162 0.22436 0.22973 Eigenvalues --- 0.23256 0.23663 0.23895 0.24192 0.24416 Eigenvalues --- 0.24691 0.25119 0.25250 0.25595 0.25837 Eigenvalues --- 0.26006 0.26305 0.26713 0.27030 0.27290 Eigenvalues --- 0.27960 0.28341 0.28466 0.28578 0.28839 Eigenvalues --- 0.28948 0.29299 0.30260 0.30833 0.31446 Eigenvalues --- 0.32256 0.32384 0.33032 0.33877 0.34007 Eigenvalues --- 0.34461 0.34622 0.34665 0.34685 0.34723 Eigenvalues --- 0.34756 0.34785 0.34798 0.34803 0.34812 Eigenvalues --- 0.34813 0.34816 0.34818 0.34820 0.34823 Eigenvalues --- 0.34830 0.34849 0.34864 0.34921 0.34957 Eigenvalues --- 0.35001 0.35074 0.35234 0.35697 0.36473 Eigenvalues --- 0.37543 0.38326 0.38687 0.39184 0.39785 Eigenvalues --- 0.40455 0.40849 0.41271 0.41703 0.41742 Eigenvalues --- 0.42233 0.42637 0.43016 0.45797 0.46053 Eigenvalues --- 0.47279 0.52791 0.56348 0.62463 0.69105 Eigenvalues --- 0.74903 1.02458 RFO step: Lambda=-1.34228499D-05 EMin=-1.09660936D-06 Quartic linear search produced a step of 0.00307. Maximum step size ( 0.181) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.11594473 RMS(Int)= 0.00442602 Iteration 2 RMS(Cart)= 0.00747967 RMS(Int)= 0.00013782 Iteration 3 RMS(Cart)= 0.00003076 RMS(Int)= 0.00013721 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90855 -0.00001 0.00000 0.00644 0.00644 2.91498 R2 2.91315 -0.00003 0.00000 -0.01040 -0.01040 2.90275 R3 2.87672 -0.00003 0.00000 -0.00194 -0.00194 2.87478 R4 2.06826 0.00000 0.00000 0.00692 0.00692 2.07518 R5 2.07090 0.00000 0.00000 0.00125 0.00125 2.07215 R6 2.06686 0.00001 0.00000 0.00659 0.00659 2.07345 R7 2.07094 0.00000 0.00000 -0.00158 -0.00158 2.06936 R8 2.07146 0.00002 0.00000 0.00486 0.00486 2.07632 R9 2.07105 0.00000 0.00000 -0.00176 -0.00176 2.06929 R10 2.06872 0.00000 0.00000 -0.00018 -0.00018 2.06854 R11 2.66877 -0.00003 0.00000 -0.04857 -0.04861 2.62016 R12 2.53212 -0.00002 0.00000 0.01225 0.01230 2.54442 R13 2.67971 0.00003 0.00000 0.02616 0.02608 2.70579 R14 2.80153 0.00001 0.00000 0.00592 0.00592 2.80745 R15 2.53290 0.00001 0.00000 -0.01712 -0.01717 2.51573 R16 2.81839 0.00000 0.00000 -0.00369 -0.00369 2.81469 R17 2.52510 0.00001 0.00000 -0.00161 -0.00156 2.52354 R18 2.52012 -0.00002 0.00000 -0.01613 -0.01604 2.50408 R19 2.64967 -0.00003 0.00000 0.00250 0.00250 2.65217 R20 2.78162 -0.00002 0.00000 -0.00966 -0.00966 2.77196 R21 3.28584 0.00002 0.00000 0.00168 0.00168 3.28752 R22 2.06180 0.00000 0.00000 0.00329 0.00329 2.06509 R23 2.05624 -0.00001 0.00000 0.00729 0.00729 2.06352 R24 2.06883 0.00000 0.00000 -0.00179 -0.00179 2.06704 R25 3.39899 0.00000 0.00000 0.00595 0.00595 3.40494 R26 2.76220 0.00002 0.00000 0.01469 0.01469 2.77689 R27 2.76865 0.00005 0.00000 -0.01544 -0.01544 2.75322 R28 2.06513 0.00000 0.00000 -0.00044 -0.00044 2.06469 R29 2.06177 0.00000 0.00000 0.00081 0.00081 2.06258 R30 2.05695 -0.00001 0.00000 -0.00323 -0.00323 2.05372 R31 2.65174 0.00002 0.00000 0.01026 0.01026 2.66200 R32 2.65089 0.00000 0.00000 -0.00469 -0.00471 2.64618 R33 2.63251 0.00000 0.00000 -0.00472 -0.00471 2.62780 R34 2.05112 0.00000 0.00000 0.00052 0.00052 2.05164 R35 2.62659 0.00000 0.00000 0.00669 0.00671 2.63330 R36 2.05034 0.00000 0.00000 -0.00019 -0.00019 2.05015 R37 2.62709 0.00001 0.00000 -0.00122 -0.00122 2.62587 R38 2.54810 0.00000 0.00000 0.00427 0.00427 2.55237 R39 2.63083 -0.00001 0.00000 0.00021 0.00019 2.63103 R40 2.04965 0.00000 0.00000 0.00023 0.00023 2.04988 R41 2.04917 0.00000 0.00000 0.00020 0.00020 2.04937 R42 2.52750 0.00005 0.00000 0.00192 0.00192 2.52943 R43 2.06159 -0.00001 0.00000 -0.00988 -0.00988 2.05171 R44 2.84261 -0.00002 0.00000 -0.00442 -0.00442 2.83820 R45 2.05764 -0.00001 0.00000 -0.00428 -0.00428 2.05335 R46 2.91210 0.00000 0.00000 -0.00836 -0.00836 2.90374 R47 2.70565 0.00002 0.00000 0.00882 0.00882 2.71447 R48 2.08540 -0.00001 0.00000 -0.00309 -0.00309 2.08232 R49 2.89666 -0.00001 0.00000 -0.00518 -0.00518 2.89148 R50 2.07136 0.00000 0.00000 0.00104 0.00104 2.07240 R51 2.07384 0.00000 0.00000 -0.00178 -0.00178 2.07206 R52 2.91157 0.00000 0.00000 0.01527 0.01527 2.92684 R53 2.67618 0.00001 0.00000 -0.00071 -0.00071 2.67548 R54 2.09053 0.00000 0.00000 0.00840 0.00840 2.09893 R55 2.85768 0.00001 0.00000 0.01715 0.01715 2.87482 R56 2.07638 0.00000 0.00000 -0.00004 -0.00004 2.07634 R57 2.07005 0.00000 0.00000 -0.00100 -0.00100 2.06905 R58 2.54768 0.00001 0.00000 0.00782 0.00782 2.55550 R59 2.30152 0.00001 0.00000 -0.00477 -0.00477 2.29675 R60 1.84585 0.00002 0.00000 0.01272 0.01272 1.85857 R61 1.84287 0.00000 0.00000 0.00038 0.00038 1.84325 R62 1.83281 0.00001 0.00000 0.00190 0.00190 1.83471 A1 1.93959 0.00001 0.00000 -0.00480 -0.00527 1.93432 A2 1.93850 -0.00001 0.00000 -0.00352 -0.00417 1.93433 A3 1.88058 0.00000 0.00000 -0.00053 -0.00067 1.87991 A4 1.92112 0.00000 0.00000 -0.03749 -0.03758 1.88355 A5 1.89242 0.00000 0.00000 0.00318 0.00357 1.89598 A6 1.88991 0.00001 0.00000 0.04580 0.04591 1.93582 A7 1.94315 0.00000 0.00000 -0.01916 -0.01919 1.92395 A8 1.93067 0.00000 0.00000 0.00138 0.00135 1.93202 A9 1.92134 0.00000 0.00000 0.00293 0.00291 1.92425 A10 1.88693 0.00000 0.00000 0.00433 0.00429 1.89122 A11 1.88542 0.00000 0.00000 0.00376 0.00374 1.88916 A12 1.89491 0.00000 0.00000 0.00744 0.00742 1.90233 A13 1.94830 0.00000 0.00000 -0.00050 -0.00049 1.94781 A14 1.92553 -0.00001 0.00000 -0.01174 -0.01195 1.91358 A15 1.92555 0.00001 0.00000 -0.03573 -0.03593 1.88962 A16 1.88612 0.00001 0.00000 0.00628 0.00627 1.89239 A17 1.88374 -0.00001 0.00000 0.03153 0.03155 1.91529 A18 1.89300 0.00000 0.00000 0.01228 0.01184 1.90484 A19 2.14544 -0.00002 0.00000 0.04390 0.04384 2.18928 A20 2.00674 0.00000 0.00000 -0.05177 -0.05181 1.95492 A21 2.13101 0.00002 0.00000 0.00781 0.00768 2.13869 A22 2.01896 -0.00001 0.00000 -0.00502 -0.00522 2.01374 A23 2.10128 -0.00002 0.00000 -0.01460 -0.01453 2.08675 A24 2.16273 0.00002 0.00000 0.01983 0.01991 2.18263 A25 2.11946 -0.00002 0.00000 -0.00131 -0.00146 2.11800 A26 2.16673 0.00003 0.00000 0.00910 0.00918 2.17590 A27 1.99698 -0.00001 0.00000 -0.00778 -0.00770 1.98928 A28 2.05144 0.00000 0.00000 0.00071 0.00062 2.05206 A29 2.19922 0.00000 0.00000 -0.00340 -0.00368 2.19554 A30 2.04456 0.00003 0.00000 0.00655 0.00616 2.05073 A31 2.03905 -0.00003 0.00000 -0.00193 -0.00231 2.03674 A32 2.04431 0.00000 0.00000 -0.00027 -0.00017 2.04414 A33 2.06386 -0.00003 0.00000 -0.01686 -0.01681 2.04705 A34 2.07647 0.00002 0.00000 0.02537 0.02521 2.10169 A35 2.02993 0.00001 0.00000 -0.01546 -0.01543 2.01450 A36 1.88669 -0.00001 0.00000 -0.01380 -0.01382 1.87287 A37 1.88992 0.00000 0.00000 0.00212 0.00208 1.89200 A38 1.95424 0.00001 0.00000 0.00437 0.00434 1.95858 A39 1.92169 0.00000 0.00000 -0.00484 -0.00488 1.91681 A40 1.89589 0.00000 0.00000 0.00154 0.00153 1.89743 A41 1.91527 0.00000 0.00000 0.01009 0.01004 1.92531 A42 1.80408 0.00001 0.00000 0.02206 0.02203 1.82611 A43 1.91921 0.00000 0.00000 -0.00948 -0.00942 1.90979 A44 1.82775 0.00001 0.00000 0.00248 0.00234 1.83009 A45 1.90516 -0.00001 0.00000 -0.01004 -0.00999 1.89516 A46 1.88240 -0.00002 0.00000 0.00380 0.00369 1.88609 A47 2.10165 0.00000 0.00000 -0.00386 -0.00387 2.09778 A48 1.84988 0.00001 0.00000 -0.00161 -0.00161 1.84827 A49 1.89071 -0.00001 0.00000 0.00083 0.00083 1.89154 A50 1.88620 0.00000 0.00000 0.00235 0.00235 1.88855 A51 1.93032 0.00000 0.00000 0.00036 0.00036 1.93068 A52 1.94762 0.00000 0.00000 0.00303 0.00303 1.95065 A53 1.95463 0.00000 0.00000 -0.00477 -0.00477 1.94986 A54 2.08270 -0.00001 0.00000 -0.00562 -0.00578 2.07692 A55 2.12769 0.00002 0.00000 0.00450 0.00433 2.13202 A56 2.07141 -0.00001 0.00000 -0.00039 -0.00048 2.07094 A57 2.11363 0.00001 0.00000 0.00107 0.00107 2.11470 A58 2.08015 -0.00001 0.00000 0.00393 0.00379 2.08394 A59 2.08934 0.00000 0.00000 -0.00475 -0.00488 2.08446 A60 2.06898 0.00000 0.00000 -0.00122 -0.00112 2.06786 A61 2.12484 0.00000 0.00000 0.00149 0.00144 2.12628 A62 2.08936 0.00000 0.00000 -0.00027 -0.00032 2.08904 A63 2.12872 0.00000 0.00000 -0.00198 -0.00214 2.12658 A64 2.07724 0.00000 0.00000 0.00540 0.00510 2.08234 A65 2.07723 0.00000 0.00000 -0.00334 -0.00364 2.07359 A66 2.07296 0.00001 0.00000 0.00403 0.00409 2.07705 A67 2.08887 0.00000 0.00000 -0.00672 -0.00675 2.08212 A68 2.12135 -0.00001 0.00000 0.00268 0.00265 2.12400 A69 2.11049 0.00000 0.00000 -0.00135 -0.00131 2.10918 A70 2.09242 0.00000 0.00000 -0.00442 -0.00444 2.08797 A71 2.08022 -0.00001 0.00000 0.00579 0.00576 2.08599 A72 2.19866 -0.00002 0.00000 0.02413 0.02395 2.22261 A73 2.02533 0.00000 0.00000 -0.03146 -0.03162 1.99371 A74 2.05900 0.00001 0.00000 0.00666 0.00647 2.06547 A75 2.16486 0.00001 0.00000 0.00336 0.00335 2.16822 A76 2.10745 -0.00001 0.00000 0.00294 0.00294 2.11039 A77 2.01086 0.00000 0.00000 -0.00628 -0.00628 2.00457 A78 1.93032 0.00000 0.00000 0.02730 0.02726 1.95759 A79 1.85227 0.00000 0.00000 -0.00452 -0.00427 1.84800 A80 1.89267 0.00000 0.00000 0.01218 0.01212 1.90479 A81 1.95294 0.00000 0.00000 -0.02298 -0.02304 1.92990 A82 1.91466 0.00000 0.00000 -0.00797 -0.00837 1.90629 A83 1.91933 0.00000 0.00000 -0.00269 -0.00291 1.91642 A84 2.02404 -0.00001 0.00000 -0.02021 -0.02036 2.00369 A85 1.89412 0.00000 0.00000 -0.02937 -0.02938 1.86474 A86 1.90773 0.00000 0.00000 0.02578 0.02597 1.93370 A87 1.87078 0.00001 0.00000 0.01334 0.01273 1.88351 A88 1.89286 0.00000 0.00000 0.01506 0.01505 1.90791 A89 1.86818 0.00000 0.00000 -0.00420 -0.00411 1.86407 A90 1.96657 0.00000 0.00000 0.01398 0.01390 1.98048 A91 1.85973 0.00000 0.00000 -0.02155 -0.02161 1.83812 A92 1.90962 0.00000 0.00000 -0.00336 -0.00382 1.90580 A93 1.93265 0.00000 0.00000 0.00249 0.00263 1.93528 A94 1.88328 0.00000 0.00000 0.02155 0.02149 1.90477 A95 1.91173 0.00000 0.00000 -0.01450 -0.01468 1.89706 A96 1.95965 0.00000 0.00000 0.01618 0.01622 1.97587 A97 1.90119 0.00000 0.00000 -0.01390 -0.01388 1.88731 A98 1.96328 0.00000 0.00000 -0.00067 -0.00063 1.96265 A99 1.87493 0.00000 0.00000 -0.00128 -0.00122 1.87371 A100 1.89565 0.00000 0.00000 -0.01281 -0.01281 1.88284 A101 1.86471 0.00000 0.00000 0.01236 0.01235 1.87706 A102 1.96212 0.00000 0.00000 0.01448 0.01445 1.97657 A103 2.18948 0.00001 0.00000 0.01209 0.01205 2.20153 A104 2.13153 -0.00001 0.00000 -0.02672 -0.02675 2.10479 A105 1.86043 0.00000 0.00000 0.01215 0.01215 1.87258 A106 1.84625 0.00000 0.00000 -0.02455 -0.02455 1.82170 A107 1.88989 0.00000 0.00000 -0.00678 -0.00678 1.88311 D1 3.10146 0.00000 0.00000 0.00981 0.00987 3.11132 D2 -1.08322 0.00000 0.00000 0.00349 0.00356 -1.07966 D3 1.01105 0.00000 0.00000 0.01552 0.01558 1.02663 D4 -1.03671 -0.00001 0.00000 -0.04427 -0.04428 -1.08099 D5 1.06180 0.00000 0.00000 -0.05059 -0.05059 1.01121 D6 -3.12712 0.00000 0.00000 -0.03856 -0.03856 3.11750 D7 1.03053 0.00000 0.00000 0.00903 0.00897 1.03950 D8 3.12905 0.00000 0.00000 0.00271 0.00266 3.13170 D9 -1.05988 0.00000 0.00000 0.01474 0.01468 -1.04519 D10 -3.08820 -0.00001 0.00000 -0.01717 -0.01702 -3.10522 D11 -0.99076 -0.00001 0.00000 -0.01749 -0.01745 -1.00822 D12 1.10053 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-0.00769 -0.00774 1.08622 D68 1.14183 -0.00001 0.00000 0.00027 0.00029 1.14211 D69 -3.06935 -0.00001 0.00000 0.00026 0.00027 -3.06908 D70 -0.94812 -0.00001 0.00000 -0.00363 -0.00361 -0.95173 D71 -1.16989 0.00001 0.00000 0.00995 0.00998 -1.15991 D72 0.90211 0.00001 0.00000 0.00994 0.00997 0.91208 D73 3.02335 0.00001 0.00000 0.00605 0.00608 3.02943 D74 -3.10354 0.00000 0.00000 0.03395 0.03386 -3.06968 D75 0.04964 0.00000 0.00000 0.00872 0.00861 0.05825 D76 -0.01740 0.00000 0.00000 0.00382 0.00382 -0.01358 D77 3.13578 0.00000 0.00000 -0.02141 -0.02143 3.11435 D78 3.08765 0.00000 0.00000 -0.02623 -0.02635 3.06131 D79 -0.04216 0.00000 0.00000 -0.02737 -0.02744 -0.06960 D80 0.00301 0.00000 0.00000 0.00506 0.00503 0.00804 D81 -3.12680 0.00000 0.00000 0.00392 0.00394 -3.12286 D82 0.01742 0.00000 0.00000 -0.00677 -0.00676 0.01065 D83 -3.12623 0.00000 0.00000 -0.00185 -0.00180 -3.12803 D84 -3.13582 0.00000 0.00000 0.01864 0.01856 -3.11727 D85 0.00372 0.00000 0.00000 0.02356 0.02352 0.02724 D86 -0.00307 0.00000 0.00000 0.00091 0.00091 -0.00216 D87 3.13630 -0.00001 0.00000 0.04310 0.04320 -3.10368 D88 3.14053 0.00000 0.00000 -0.00390 -0.00395 3.13658 D89 -0.00328 0.00000 0.00000 0.03828 0.03834 0.03506 D90 -0.01087 0.00000 0.00000 0.00768 0.00769 -0.00318 D91 3.13299 0.00000 0.00000 0.01110 0.01106 -3.13913 D92 3.13294 0.00000 0.00000 -0.03451 -0.03440 3.09854 D93 -0.00638 0.00000 0.00000 -0.03110 -0.03103 -0.03742 D94 0.01080 0.00000 0.00000 -0.01067 -0.01067 0.00013 D95 3.14069 0.00000 0.00000 -0.00961 -0.00964 3.13105 D96 -3.13311 0.00000 0.00000 -0.01417 -0.01414 3.13594 D97 -0.00322 0.00000 0.00000 -0.01310 -0.01311 -0.01633 D98 3.12217 0.00001 0.00000 -0.00727 -0.00743 3.11473 D99 -0.02528 0.00000 0.00000 -0.00410 -0.00426 -0.02954 D100 0.00311 0.00000 0.00000 0.03032 0.03047 0.03358 D101 3.13884 0.00000 0.00000 0.03349 0.03365 -3.11069 D102 -2.05585 -0.00001 0.00000 -0.03460 -0.03471 -2.09056 D103 2.10573 0.00000 0.00000 -0.01954 -0.01958 2.08615 D104 0.04431 0.00000 0.00000 -0.02015 -0.02001 0.02430 D105 1.09131 0.00000 0.00000 -0.03763 -0.03774 1.05357 D106 -1.03030 0.00000 0.00000 -0.02258 -0.02261 -1.05291 D107 -3.09172 0.00000 0.00000 -0.02319 -0.02304 -3.11476 D108 3.08922 0.00000 0.00000 0.06122 0.06108 -3.13288 D109 -1.08815 0.00000 0.00000 0.04243 0.04272 -1.04542 D110 0.94362 0.00000 0.00000 0.03517 0.03516 0.97878 D111 -1.13289 0.00000 0.00000 0.05876 0.05843 -1.07446 D112 0.97293 0.00000 0.00000 0.03996 0.04007 1.01300 D113 3.00470 0.00000 0.00000 0.03270 0.03250 3.03720 D114 1.00225 0.00000 0.00000 0.03415 0.03405 1.03631 D115 3.10807 0.00000 0.00000 0.01535 0.01569 3.12377 D116 -1.14334 0.00000 0.00000 0.00809 0.00812 -1.13522 D117 3.02654 0.00000 0.00000 -0.12458 -0.12454 2.90199 D118 0.91948 0.00000 0.00000 -0.14182 -0.14185 0.77764 D119 -1.21300 0.00000 0.00000 -0.11409 -0.11410 -1.32710 D120 -1.20604 0.00000 0.00000 -0.05552 -0.05558 -1.26163 D121 2.95426 0.00000 0.00000 -0.05257 -0.05255 2.90171 D122 0.88894 0.00000 0.00000 -0.02155 -0.02167 0.86727 D123 2.95882 0.00000 0.00000 -0.01435 -0.01425 2.94457 D124 0.83593 0.00000 0.00000 -0.01140 -0.01121 0.82473 D125 -1.22939 0.00000 0.00000 0.01963 0.01967 -1.20972 D126 0.94734 0.00000 0.00000 -0.02383 -0.02390 0.92344 D127 -1.17554 0.00000 0.00000 -0.02088 -0.02086 -1.19641 D128 3.04232 0.00000 0.00000 0.01014 0.01002 3.05234 D129 -3.13795 0.00000 0.00000 0.02030 0.02041 -3.11755 D130 -1.06347 0.00000 0.00000 0.01957 0.01963 -1.04384 D131 1.00053 0.00000 0.00000 0.02544 0.02552 1.02604 D132 -1.05697 0.00000 0.00000 0.00392 0.00395 -1.05302 D133 1.01751 0.00000 0.00000 0.00319 0.00317 1.02069 D134 3.08151 0.00000 0.00000 0.00906 0.00906 3.09057 D135 1.03513 0.00000 0.00000 0.00109 0.00103 1.03617 D136 3.10961 0.00000 0.00000 0.00036 0.00026 3.10987 D137 -1.10957 0.00000 0.00000 0.00623 0.00614 -1.10343 D138 -3.12666 0.00001 0.00000 -0.03265 -0.03275 3.12377 D139 1.01224 0.00000 0.00000 -0.03742 -0.03746 0.97478 D140 -1.06273 0.00000 0.00000 -0.05642 -0.05629 -1.11901 D141 -2.81338 0.00000 0.00000 -0.02186 -0.02187 -2.83525 D142 0.33898 0.00000 0.00000 -0.00638 -0.00631 0.33268 D143 1.37995 0.00000 0.00000 -0.01352 -0.01357 1.36639 D144 -1.75086 0.00000 0.00000 0.00196 0.00200 -1.74887 D145 -0.63102 0.00000 0.00000 -0.02084 -0.02091 -0.65193 D146 2.52134 0.00000 0.00000 -0.00536 -0.00534 2.51600 D147 -3.10773 0.00000 0.00000 -0.04256 -0.04269 3.13276 D148 0.02350 0.00000 0.00000 -0.05718 -0.05704 -0.03354 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.691117 0.001800 NO RMS Displacement 0.116886 0.001200 NO Predicted change in Energy=-6.451085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.196865 -3.205853 -0.452749 2 6 0 -0.257147 -4.127640 0.782609 3 1 0 0.184218 -3.625964 1.652037 4 1 0 -1.295983 -4.386111 1.023259 5 1 0 0.305266 -5.048556 0.596188 6 6 0 -0.772887 -3.911649 -1.689502 7 1 0 -0.702496 -3.279515 -2.585430 8 1 0 -0.219842 -4.838289 -1.875387 9 1 0 -1.821486 -4.153555 -1.489205 10 6 0 -1.002671 -1.936613 -0.220442 11 6 0 -0.498961 -0.645516 -0.262897 12 6 0 -1.458514 0.394998 -0.046668 13 7 0 -2.723413 0.117523 0.262051 14 6 0 -3.093926 -1.165435 0.256465 15 7 0 -2.303375 -2.199377 0.007692 16 7 0 -4.443894 -1.451178 0.512706 17 6 0 -4.828542 -2.864390 0.593633 18 1 0 -4.174545 -3.337671 1.330180 19 1 0 -5.866110 -2.920598 0.929327 20 1 0 -4.710627 -3.380614 -0.363486 21 16 0 -5.691960 -0.367367 -0.029669 22 6 0 -5.664987 0.988062 1.157186 23 1 0 -6.470079 1.663560 0.858405 24 1 0 -5.855369 0.579030 2.151045 25 1 0 -4.692588 1.470017 1.100152 26 8 0 -5.337646 0.162401 -1.353733 27 8 0 -6.934279 -1.105568 0.155738 28 6 0 -1.162400 1.852132 -0.133855 29 6 0 -1.673855 2.713394 0.856597 30 6 0 -1.497248 4.090228 0.773985 31 6 0 -0.810275 4.607427 -0.322540 32 6 0 -0.301509 3.787353 -1.322285 33 6 0 -0.480731 2.410286 -1.222262 34 1 0 -0.095680 1.763251 -2.002763 35 1 0 0.228719 4.233983 -2.156588 36 9 0 -0.590588 5.937982 -0.397553 37 1 0 -1.875749 4.762379 1.536835 38 1 0 -2.226466 2.295638 1.692540 39 6 0 0.951164 -0.432099 -0.505218 40 6 0 1.799738 0.293104 0.233447 41 6 0 3.265977 0.435012 -0.059364 42 6 0 4.140038 -0.081962 1.093837 43 6 0 5.647375 0.045135 0.863609 44 6 0 6.198498 -0.956613 -0.181189 45 6 0 7.702663 -0.847604 -0.381012 46 8 0 8.132523 -1.426564 -1.525029 47 1 0 9.106669 -1.298595 -1.569311 48 8 0 8.491975 -0.331193 0.385451 49 1 0 5.988251 -1.974038 0.176433 50 1 0 5.720450 -0.845341 -1.159903 51 8 0 6.238940 -0.171505 2.131525 52 1 0 7.197846 -0.104105 1.966068 53 1 0 5.880485 1.079923 0.534151 54 1 0 3.882606 0.512417 1.978777 55 1 0 3.895880 -1.124459 1.330196 56 8 0 3.490198 1.837637 -0.273168 57 1 0 4.448080 1.993928 -0.247538 58 1 0 3.507038 -0.125679 -0.976824 59 1 0 1.454554 0.834671 1.109933 60 1 0 1.346263 -0.979963 -1.355231 61 1 0 0.858808 -2.970679 -0.642893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1683744 0.0534054 0.0430391 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3601.2814564293 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.37D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000562 -0.001383 -0.003977 Ang= 0.49 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75138395 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002685384 -0.001419990 -0.001137942 2 6 0.001465632 0.000783257 -0.003135641 3 1 0.000337833 -0.000868136 0.001435660 4 1 -0.001954791 -0.000772454 -0.001390856 5 1 -0.000065172 -0.000106825 0.000381290 6 6 -0.002099924 -0.002437868 0.001420724 7 1 0.001486583 -0.000467874 0.002270657 8 1 -0.001102389 0.001103486 0.001165454 9 1 -0.003571239 0.002750152 0.000135257 10 6 0.000797099 -0.002452156 0.020115994 11 6 0.004063798 0.002753955 -0.018310333 12 6 -0.005815984 -0.006729332 -0.002696512 13 7 0.005173231 0.003689318 0.000717120 14 6 0.000273156 0.006791568 0.001611972 15 7 0.000794074 -0.001983358 -0.001768631 16 7 0.003400023 -0.000917564 -0.001473176 17 6 0.004101741 -0.003998296 0.003098764 18 1 -0.000368788 0.001108373 0.001598845 19 1 -0.002792892 -0.000595533 -0.000721510 20 1 0.000001584 0.000622076 0.000394973 21 16 -0.013353335 0.005257436 -0.013502295 22 6 -0.000636905 -0.002403678 0.002700042 23 1 -0.000381191 0.000047901 -0.000079637 24 1 0.000112562 0.000181087 -0.000088704 25 1 -0.000947704 -0.000158968 -0.001329967 26 8 0.005660775 -0.004930695 0.003033643 27 8 0.005260254 0.001586133 0.007302997 28 6 0.004205973 -0.001090412 -0.001308249 29 6 -0.001765831 0.001916796 0.002067641 30 6 -0.001728520 0.001290859 -0.002826661 31 6 -0.000267693 -0.004042661 -0.001092724 32 6 -0.000086445 0.000889574 -0.001431644 33 6 -0.000939114 -0.001186444 0.000656016 34 1 -0.000444132 -0.000013301 -0.000528162 35 1 -0.000318131 0.000102932 0.000412185 36 9 0.000895224 0.001064764 0.002761765 37 1 0.000078041 -0.000187943 -0.000029313 38 1 -0.000948062 -0.000711320 0.000132537 39 6 0.002812437 0.000995177 0.000336087 40 6 0.000403412 0.000616986 0.002620650 41 6 -0.002838019 0.001850138 -0.002795906 42 6 0.003102720 0.004792615 0.000471634 43 6 0.002289414 -0.003085082 -0.001058264 44 6 -0.000317391 -0.000562249 -0.003114583 45 6 -0.005955377 -0.001409805 0.001237712 46 8 -0.000039357 0.003264789 -0.000044499 47 1 0.006154030 0.001680661 0.003894327 48 8 0.007779959 -0.001960615 -0.003023677 49 1 -0.000875586 0.000808536 0.000056967 50 1 0.000740789 0.000443947 0.001146764 51 8 -0.006197303 -0.001886587 -0.001666189 52 1 0.001292572 -0.003537092 -0.000847558 53 1 -0.003027982 -0.000985996 0.002957075 54 1 -0.001465284 -0.003031995 -0.000879293 55 1 -0.001128987 0.000838066 0.000509208 56 8 -0.000308537 0.000371969 0.001296933 57 1 0.000816019 0.002063242 0.000210887 58 1 -0.000439879 0.001726974 0.000881800 59 1 0.001966740 0.000769589 -0.000697583 60 1 -0.003975325 0.000375136 -0.001581184 61 1 0.003376977 0.001396736 -0.000472889 ------------------------------------------------------------------- Cartesian Forces: Max 0.020115994 RMS 0.003429143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017350697 RMS 0.002815014 Search for a local minimum. Step number 75 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 59 58 60 63 62 65 66 67 64 68 69 70 71 73 75 74 DE= 4.96D-03 DEPred=-6.45D-06 R=-7.69D+02 Trust test=-7.69D+02 RLast= 5.20D-01 DXMaxT set to 9.04D-02 ITU= -1 0 0 0 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 ITU= 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99928. Iteration 1 RMS(Cart)= 0.11359175 RMS(Int)= 0.00441427 Iteration 2 RMS(Cart)= 0.00808120 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91498 -0.00079 -0.00643 0.00000 -0.00643 2.90855 R2 2.90275 0.00604 0.01039 0.00000 0.01039 2.91314 R3 2.87478 0.00383 0.00194 0.00000 0.00194 2.87672 R4 2.07518 -0.00249 -0.00691 0.00000 -0.00691 2.06827 R5 2.07215 -0.00014 -0.00125 0.00000 -0.00125 2.07090 R6 2.07345 -0.00250 -0.00658 0.00000 -0.00658 2.06687 R7 2.06936 0.00029 0.00158 0.00000 0.00158 2.07094 R8 2.07632 -0.00216 -0.00486 0.00000 -0.00486 2.07146 R9 2.06929 0.00088 0.00176 0.00000 0.00176 2.07105 R10 2.06854 -0.00129 0.00018 0.00000 0.00018 2.06872 R11 2.62016 0.01735 0.04858 0.00000 0.04858 2.66874 R12 2.54442 0.00194 -0.01229 0.00000 -0.01229 2.53213 R13 2.70579 -0.00810 -0.02606 0.00000 -0.02606 2.67973 R14 2.80745 -0.00225 -0.00592 0.00000 -0.00592 2.80153 R15 2.51573 0.00488 0.01715 0.00000 0.01715 2.53288 R16 2.81469 0.00044 0.00369 0.00000 0.00369 2.81838 R17 2.52354 0.00474 0.00156 0.00000 0.00156 2.52510 R18 2.50408 0.00562 0.01603 0.00000 0.01603 2.52011 R19 2.65217 -0.00097 -0.00250 0.00000 -0.00250 2.64967 R20 2.77196 0.00473 0.00966 0.00000 0.00966 2.78162 R21 3.28752 -0.00190 -0.00168 0.00000 -0.00168 3.28584 R22 2.06509 -0.00093 -0.00329 0.00000 -0.00329 2.06180 R23 2.06352 -0.00281 -0.00728 0.00000 -0.00728 2.05624 R24 2.06704 0.00041 0.00179 0.00000 0.00179 2.06883 R25 3.40494 -0.00156 -0.00594 0.00000 -0.00594 3.39899 R26 2.77689 -0.00808 -0.01468 0.00000 -0.01468 2.76221 R27 2.75322 0.00905 0.01543 0.00000 0.01543 2.76864 R28 2.06469 -0.00013 0.00044 0.00000 0.00044 2.06513 R29 2.06258 -0.00009 -0.00081 0.00000 -0.00081 2.06177 R30 2.05372 0.00158 0.00323 0.00000 0.00323 2.05694 R31 2.66200 -0.00344 -0.01025 0.00000 -0.01025 2.65175 R32 2.64618 0.00121 0.00470 0.00000 0.00470 2.65088 R33 2.62780 0.00115 0.00471 0.00000 0.00471 2.63250 R34 2.05164 -0.00035 -0.00052 0.00000 -0.00052 2.05112 R35 2.63330 -0.00207 -0.00670 0.00000 -0.00670 2.62660 R36 2.05015 0.00010 0.00019 0.00000 0.00019 2.05034 R37 2.62587 -0.00031 0.00122 0.00000 0.00122 2.62709 R38 2.55237 -0.00216 -0.00427 0.00000 -0.00427 2.54810 R39 2.63103 0.00036 -0.00019 0.00000 -0.00019 2.63083 R40 2.04988 0.00003 -0.00023 0.00000 -0.00023 2.04965 R41 2.04937 0.00021 -0.00020 0.00000 -0.00020 2.04917 R42 2.52943 -0.00226 -0.00192 0.00000 -0.00192 2.52751 R43 2.05171 0.00335 0.00988 0.00000 0.00988 2.06158 R44 2.83820 0.00014 0.00441 0.00000 0.00441 2.84261 R45 2.05335 0.00186 0.00428 0.00000 0.00428 2.05763 R46 2.90374 0.00472 0.00835 0.00000 0.00835 2.91209 R47 2.71447 -0.00052 -0.00881 0.00000 -0.00881 2.70566 R48 2.08232 0.00123 0.00308 0.00000 0.00308 2.08540 R49 2.89148 0.00224 0.00518 0.00000 0.00518 2.89666 R50 2.07240 -0.00016 -0.00104 0.00000 -0.00104 2.07136 R51 2.07206 0.00022 0.00178 0.00000 0.00178 2.07384 R52 2.92684 -0.00661 -0.01526 0.00000 -0.01526 2.91158 R53 2.67548 0.00390 0.00071 0.00000 0.00071 2.67618 R54 2.09893 -0.00300 -0.00840 0.00000 -0.00840 2.09053 R55 2.87482 -0.00743 -0.01713 0.00000 -0.01713 2.85769 R56 2.07634 -0.00033 0.00004 0.00000 0.00004 2.07638 R57 2.06905 0.00034 0.00100 0.00000 0.00100 2.07005 R58 2.55550 -0.00337 -0.00781 0.00000 -0.00781 2.54769 R59 2.29675 0.00468 0.00477 0.00000 0.00477 2.30152 R60 1.85857 -0.00699 -0.01271 0.00000 -0.01271 1.84586 R61 1.84325 0.00108 -0.00038 0.00000 -0.00038 1.84287 R62 1.83471 -0.00175 -0.00190 0.00000 -0.00190 1.83281 A1 1.93432 -0.00119 0.00526 0.00000 0.00527 1.93959 A2 1.93433 -0.00182 0.00416 0.00000 0.00416 1.93849 A3 1.87991 0.00110 0.00067 0.00000 0.00067 1.88058 A4 1.88355 0.00561 0.03755 0.00000 0.03755 1.92109 A5 1.89598 -0.00107 -0.00357 0.00000 -0.00357 1.89242 A6 1.93582 -0.00273 -0.04588 0.00000 -0.04588 1.88995 A7 1.92395 0.00264 0.01918 0.00000 0.01918 1.94313 A8 1.93202 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0.02165 0.00000 0.02165 0.88892 D123 2.94457 -0.00111 0.01424 0.00000 0.01424 2.95881 D124 0.82473 -0.00023 0.01120 0.00000 0.01120 0.83593 D125 -1.20972 -0.00301 -0.01966 0.00000 -0.01966 -1.22937 D126 0.92344 0.00062 0.02388 0.00000 0.02388 0.94732 D127 -1.19641 0.00151 0.02085 0.00000 0.02085 -1.17556 D128 3.05234 -0.00128 -0.01001 0.00000 -0.01001 3.04233 D129 -3.11755 -0.00047 -0.02039 0.00000 -0.02039 -3.13794 D130 -1.04384 -0.00141 -0.01962 0.00000 -0.01962 -1.06346 D131 1.02604 -0.00075 -0.02550 0.00000 -0.02550 1.00054 D132 -1.05302 0.00203 -0.00394 0.00000 -0.00394 -1.05696 D133 1.02069 0.00109 -0.00317 0.00000 -0.00317 1.01752 D134 3.09057 0.00174 -0.00905 0.00000 -0.00905 3.08152 D135 1.03617 0.00032 -0.00103 0.00000 -0.00103 1.03513 D136 3.10987 -0.00062 -0.00026 0.00000 -0.00026 3.10961 D137 -1.10343 0.00003 -0.00614 0.00000 -0.00614 -1.10957 D138 3.12377 -0.00195 0.03273 0.00000 0.03273 -3.12668 D139 0.97478 0.00070 0.03743 0.00000 0.03743 1.01221 D140 -1.11901 0.00228 0.05624 0.00000 0.05624 -1.06277 D141 -2.83525 0.00062 0.02186 0.00000 0.02186 -2.81340 D142 0.33268 -0.00005 0.00630 0.00000 0.00630 0.33898 D143 1.36639 0.00072 0.01356 0.00000 0.01356 1.37994 D144 -1.74887 0.00005 -0.00199 0.00000 -0.00199 -1.75086 D145 -0.65193 -0.00003 0.02089 0.00000 0.02089 -0.63104 D146 2.51600 -0.00070 0.00534 0.00000 0.00534 2.52134 D147 3.13276 0.00093 0.04266 0.00000 0.04266 -3.10776 D148 -0.03354 0.00130 0.05700 0.00000 0.05700 0.02346 Item Value Threshold Converged? Maximum Force 0.017351 0.000450 NO RMS Force 0.002815 0.000300 NO Maximum Displacement 0.690621 0.001800 NO RMS Displacement 0.116801 0.001200 NO Predicted change in Energy=-1.225163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166252 -3.210308 -0.395943 2 6 0 -0.327934 -4.174999 0.792410 3 1 0 -0.045727 -3.695403 1.736489 4 1 0 -1.365549 -4.510081 0.878090 5 1 0 0.312238 -5.053590 0.653714 6 6 0 -0.509664 -3.906651 -1.727710 7 1 0 -0.345591 -3.243105 -2.584668 8 1 0 0.114057 -4.797541 -1.863350 9 1 0 -1.560197 -4.214421 -1.736028 10 6 0 -1.031534 -1.970809 -0.216203 11 6 0 -0.516419 -0.657888 -0.288995 12 6 0 -1.456091 0.383312 -0.079745 13 7 0 -2.737793 0.120224 0.211025 14 6 0 -3.118324 -1.160619 0.222586 15 7 0 -2.328705 -2.214953 0.014442 16 7 0 -4.464258 -1.425515 0.512949 17 6 0 -4.880968 -2.829021 0.665306 18 1 0 -4.226766 -3.298842 1.401305 19 1 0 -5.910585 -2.843182 1.016994 20 1 0 -4.803970 -3.383563 -0.275486 21 16 0 -5.680877 -0.317017 -0.047823 22 6 0 -5.573649 1.044865 1.122216 23 1 0 -6.355509 1.751805 0.833802 24 1 0 -5.760742 0.652881 2.123074 25 1 0 -4.582592 1.486691 1.036177 26 8 0 -5.336041 0.169012 -1.382526 27 8 0 -6.950947 -1.009572 0.184163 28 6 0 -1.125789 1.835929 -0.151517 29 6 0 -1.600442 2.698959 0.847975 30 6 0 -1.352211 4.068642 0.793483 31 6 0 -0.638339 4.571736 -0.287816 32 6 0 -0.166979 3.749813 -1.305119 33 6 0 -0.408993 2.381056 -1.227089 34 1 0 -0.045105 1.733786 -2.017341 35 1 0 0.379292 4.183001 -2.135993 36 9 0 -0.397942 5.896912 -0.353302 37 1 0 -1.702132 4.743453 1.567688 38 1 0 -2.160753 2.286522 1.681074 39 6 0 0.926773 -0.431304 -0.541360 40 6 0 1.744526 0.325193 0.198838 41 6 0 3.210791 0.505885 -0.084311 42 6 0 4.059026 -0.032395 1.084222 43 6 0 5.578779 0.025556 0.892873 44 6 0 6.080051 -0.957781 -0.182144 45 6 0 7.580545 -0.896821 -0.359973 46 8 0 7.981156 -1.425325 -1.533762 47 1 0 8.956354 -1.370958 -1.545838 48 8 0 8.369627 -0.440719 0.447880 49 1 0 5.826477 -1.981717 0.125350 50 1 0 5.605612 -0.792037 -1.155482 51 8 0 6.155566 -0.271155 2.151773 52 1 0 7.120439 -0.217674 2.020667 53 1 0 5.871717 1.046377 0.583154 54 1 0 3.823249 0.549550 1.982678 55 1 0 3.774275 -1.071961 1.290530 56 8 0 3.407170 1.909975 -0.284154 57 1 0 4.359361 2.075475 -0.365485 58 1 0 3.458362 -0.044542 -1.008192 59 1 0 1.369478 0.866252 1.066130 60 1 0 1.349981 -0.951538 -1.401829 61 1 0 0.881475 -2.895694 -0.430141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687633 0.0544972 0.0438136 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4741947251 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000561 0.001382 0.003974 Ang= -0.49 deg. 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(RB3LYP) = -1968.75634623 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021907 0.000005361 -0.000018757 2 6 0.000003346 0.000011727 -0.000014335 3 1 0.000000418 -0.000004630 0.000000588 4 1 0.000006062 0.000004139 0.000008770 5 1 0.000001356 0.000002755 -0.000001016 6 6 0.000031363 -0.000026621 -0.000001081 7 1 -0.000003015 0.000019826 -0.000010687 8 1 0.000004335 -0.000000651 0.000000246 9 1 -0.000006162 0.000008358 0.000004773 10 6 0.000012541 0.000023800 0.000020110 11 6 0.000002820 -0.000026097 0.000014651 12 6 0.000021381 -0.000020068 -0.000026579 13 7 -0.000007778 0.000000820 0.000000062 14 6 -0.000006915 0.000032258 0.000024134 15 7 0.000006367 -0.000006166 0.000000743 16 7 -0.000013168 -0.000032137 -0.000009398 17 6 0.000003707 -0.000003909 -0.000014325 18 1 -0.000002283 0.000000368 -0.000002913 19 1 -0.000005502 0.000001474 -0.000006654 20 1 -0.000001401 0.000001042 0.000003041 21 16 -0.000031910 -0.000030844 -0.000023577 22 6 0.000005107 0.000003941 -0.000002021 23 1 0.000005406 -0.000000241 -0.000003819 24 1 -0.000000007 0.000000783 0.000002159 25 1 0.000000571 0.000003255 0.000001878 26 8 -0.000000224 0.000008777 -0.000013679 27 8 0.000039336 0.000027053 0.000034721 28 6 -0.000019477 0.000013925 0.000018569 29 6 0.000010447 0.000003001 -0.000006990 30 6 0.000001912 -0.000000927 -0.000005171 31 6 0.000000585 -0.000018976 -0.000014030 32 6 -0.000002048 -0.000000205 0.000007168 33 6 0.000008717 -0.000000540 -0.000010599 34 1 0.000000112 0.000004902 -0.000005701 35 1 -0.000001477 -0.000001341 0.000002072 36 9 0.000002079 0.000005576 0.000004023 37 1 0.000000934 -0.000002770 0.000000413 38 1 -0.000002214 -0.000005004 0.000000726 39 6 -0.000042813 0.000028980 0.000050539 40 6 0.000001406 -0.000047646 -0.000047995 41 6 -0.000008045 0.000008831 0.000022271 42 6 0.000010209 -0.000010080 -0.000012217 43 6 -0.000015465 0.000019728 0.000008651 44 6 0.000011764 -0.000000098 -0.000004711 45 6 0.000003012 0.000001094 0.000007326 46 8 0.000001200 0.000009801 0.000009996 47 1 -0.000008780 -0.000005072 -0.000005097 48 8 -0.000001441 -0.000009093 -0.000004831 49 1 -0.000005769 0.000005494 0.000004212 50 1 -0.000000714 0.000000087 0.000006936 51 8 -0.000000289 -0.000014959 0.000010801 52 1 -0.000000942 -0.000003243 -0.000005382 53 1 0.000002219 0.000001995 0.000003254 54 1 -0.000002702 0.000000727 0.000000676 55 1 0.000000037 -0.000000145 0.000000217 56 8 0.000016735 0.000008554 -0.000011994 57 1 -0.000008320 -0.000002740 -0.000002078 58 1 0.000004478 -0.000002647 0.000002033 59 1 -0.000004577 0.000004700 0.000006938 60 1 0.000007699 0.000002225 -0.000000759 61 1 -0.000002317 0.000001492 0.000003699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050539 RMS 0.000013371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056059 RMS 0.000008592 Search for a local minimum. Step number 76 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 59 58 60 63 62 65 66 67 64 68 69 70 71 73 75 74 ITU= 0 -1 0 0 0 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 ITU= 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00015 0.00158 0.00201 0.00248 Eigenvalues --- 0.00266 0.00278 0.00299 0.00430 0.00480 Eigenvalues --- 0.00498 0.00517 0.00558 0.00695 0.00902 Eigenvalues --- 0.01135 0.01202 0.01363 0.01510 0.01564 Eigenvalues --- 0.01627 0.01659 0.01764 0.01765 0.01767 Eigenvalues --- 0.01769 0.01795 0.01823 0.01899 0.01961 Eigenvalues --- 0.02194 0.02287 0.02413 0.03007 0.03182 Eigenvalues --- 0.03270 0.03372 0.03699 0.04118 0.04320 Eigenvalues --- 0.04518 0.04633 0.04676 0.04762 0.05078 Eigenvalues --- 0.05217 0.05229 0.05342 0.05401 0.05424 Eigenvalues --- 0.05498 0.05612 0.05795 0.06128 0.06424 Eigenvalues --- 0.07032 0.07302 0.07440 0.07899 0.08807 Eigenvalues --- 0.09155 0.09280 0.09928 0.11792 0.12429 Eigenvalues --- 0.12792 0.14130 0.14341 0.15199 0.15403 Eigenvalues --- 0.15639 0.15707 0.15840 0.15893 0.15951 Eigenvalues --- 0.15962 0.16000 0.16002 0.16009 0.16018 Eigenvalues --- 0.16041 0.16078 0.16183 0.16229 0.16367 Eigenvalues --- 0.16759 0.17278 0.17392 0.17671 0.17957 Eigenvalues --- 0.18140 0.18471 0.19007 0.20048 0.20589 Eigenvalues --- 0.20804 0.21665 0.22126 0.22742 0.23020 Eigenvalues --- 0.23586 0.23654 0.24097 0.24345 0.24619 Eigenvalues --- 0.25024 0.25180 0.25392 0.25788 0.25931 Eigenvalues --- 0.26214 0.26505 0.26692 0.26952 0.27366 Eigenvalues --- 0.27935 0.28345 0.28469 0.28592 0.28909 Eigenvalues --- 0.28938 0.29584 0.30278 0.31192 0.31475 Eigenvalues --- 0.32360 0.32962 0.33479 0.33949 0.34290 Eigenvalues --- 0.34407 0.34562 0.34675 0.34698 0.34736 Eigenvalues --- 0.34770 0.34790 0.34799 0.34805 0.34809 Eigenvalues --- 0.34812 0.34815 0.34817 0.34821 0.34823 Eigenvalues --- 0.34831 0.34852 0.34881 0.34922 0.34988 Eigenvalues --- 0.35024 0.35130 0.35531 0.35623 0.36628 Eigenvalues --- 0.37991 0.38416 0.38717 0.39609 0.39854 Eigenvalues --- 0.40707 0.40837 0.41441 0.41774 0.42028 Eigenvalues --- 0.42406 0.42996 0.44525 0.46417 0.47336 Eigenvalues --- 0.49349 0.53437 0.56229 0.63104 0.70642 Eigenvalues --- 0.84248 1.26481 RFO step: Lambda=-3.02731081D-06 EMin= 9.12976073D-09 Quartic linear search produced a step of -0.67557. Maximum step size ( 0.090) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.11404073 RMS(Int)= 0.01786571 Iteration 2 RMS(Cart)= 0.06819645 RMS(Int)= 0.00230845 Iteration 3 RMS(Cart)= 0.00395417 RMS(Int)= 0.00003788 Iteration 4 RMS(Cart)= 0.00000608 RMS(Int)= 0.00003761 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90855 -0.00001 0.00000 0.00777 0.00777 2.91632 R2 2.91314 -0.00002 0.00001 -0.00589 -0.00589 2.90725 R3 2.87672 -0.00003 0.00000 -0.00006 -0.00005 2.87666 R4 2.06827 0.00000 0.00000 -0.00118 -0.00118 2.06708 R5 2.07090 0.00000 0.00000 0.00004 0.00004 2.07094 R6 2.06687 0.00001 0.00000 0.00178 0.00177 2.06864 R7 2.07094 0.00000 0.00000 0.00001 0.00001 2.07095 R8 2.07146 0.00002 0.00000 -0.00185 -0.00186 2.06960 R9 2.07105 0.00000 0.00000 -0.00025 -0.00024 2.07080 R10 2.06872 0.00000 0.00000 -0.00239 -0.00239 2.06633 R11 2.66874 -0.00002 0.00002 0.00048 0.00054 2.66927 R12 2.53213 -0.00002 -0.00001 0.00210 0.00212 2.53425 R13 2.67973 0.00002 -0.00001 -0.00065 -0.00066 2.67907 R14 2.80153 0.00001 0.00000 0.00199 0.00198 2.80352 R15 2.53288 0.00001 0.00001 0.00020 0.00018 2.53307 R16 2.81838 0.00000 0.00000 -0.00050 -0.00049 2.81789 R17 2.52510 0.00001 0.00000 -0.00039 -0.00042 2.52468 R18 2.52011 -0.00002 0.00001 -0.00008 -0.00008 2.52003 R19 2.64967 -0.00003 0.00000 0.00084 0.00084 2.65052 R20 2.78162 -0.00002 0.00000 0.00049 0.00049 2.78211 R21 3.28584 0.00002 0.00000 -0.00042 -0.00043 3.28541 R22 2.06180 0.00000 0.00000 0.00017 0.00017 2.06197 R23 2.05624 -0.00001 0.00000 -0.00003 -0.00003 2.05621 R24 2.06883 0.00000 0.00000 -0.00023 -0.00023 2.06859 R25 3.39899 0.00000 0.00000 -0.00005 -0.00005 3.39894 R26 2.76221 0.00001 -0.00001 -0.00022 -0.00023 2.76199 R27 2.76864 0.00006 0.00001 -0.00179 -0.00178 2.76686 R28 2.06513 0.00000 0.00000 -0.00010 -0.00010 2.06502 R29 2.06177 0.00000 0.00000 0.00006 0.00006 2.06183 R30 2.05694 0.00000 0.00000 -0.00002 -0.00002 2.05693 R31 2.65175 0.00001 -0.00001 -0.00035 -0.00035 2.65140 R32 2.65088 0.00000 0.00000 -0.00025 -0.00025 2.65064 R33 2.63250 0.00000 0.00000 -0.00043 -0.00042 2.63208 R34 2.05112 0.00000 0.00000 -0.00015 -0.00015 2.05098 R35 2.62660 0.00000 0.00000 0.00001 0.00001 2.62661 R36 2.05034 0.00000 0.00000 0.00004 0.00004 2.05037 R37 2.62709 0.00001 0.00000 -0.00030 -0.00030 2.62679 R38 2.54810 0.00000 0.00000 -0.00018 -0.00018 2.54792 R39 2.63083 -0.00001 0.00000 0.00024 0.00024 2.63108 R40 2.04965 0.00000 0.00000 0.00004 0.00004 2.04969 R41 2.04917 0.00000 0.00000 0.00014 0.00014 2.04932 R42 2.52751 0.00005 0.00000 -0.00113 -0.00113 2.52637 R43 2.06158 -0.00001 0.00000 0.00016 0.00016 2.06174 R44 2.84261 -0.00002 0.00000 0.00127 0.00127 2.84388 R45 2.05763 -0.00001 0.00000 0.00070 0.00070 2.05834 R46 2.91209 0.00000 0.00000 0.00061 0.00061 2.91270 R47 2.70566 0.00002 0.00000 -0.00055 -0.00055 2.70511 R48 2.08540 0.00000 0.00000 0.00052 0.00052 2.08592 R49 2.89666 -0.00001 0.00000 0.00054 0.00054 2.89720 R50 2.07136 0.00000 0.00000 0.00003 0.00003 2.07139 R51 2.07384 0.00000 0.00000 0.00003 0.00003 2.07387 R52 2.91158 -0.00001 -0.00001 -0.00071 -0.00071 2.91087 R53 2.67618 0.00002 0.00000 0.00100 0.00100 2.67718 R54 2.09053 0.00000 0.00000 -0.00036 -0.00036 2.09017 R55 2.85769 0.00000 -0.00001 -0.00045 -0.00046 2.85723 R56 2.07638 0.00000 0.00000 -0.00004 -0.00004 2.07634 R57 2.07005 0.00000 0.00000 0.00022 0.00022 2.07027 R58 2.54769 0.00001 0.00000 0.00000 -0.00001 2.54768 R59 2.30152 0.00001 0.00000 -0.00019 -0.00019 2.30133 R60 1.84586 0.00001 -0.00001 -0.00026 -0.00027 1.84559 R61 1.84287 0.00000 0.00000 0.00000 0.00000 1.84287 R62 1.83281 0.00001 0.00000 -0.00043 -0.00043 1.83238 A1 1.93959 0.00001 0.00000 0.00174 0.00191 1.94150 A2 1.93849 -0.00001 0.00000 -0.02736 -0.02737 1.91113 A3 1.88058 0.00000 0.00000 -0.00523 -0.00526 1.87532 A4 1.92109 0.00000 0.00002 0.02205 0.02202 1.94311 A5 1.89242 0.00000 0.00000 0.00263 0.00250 1.89492 A6 1.88995 0.00001 -0.00002 0.00635 0.00604 1.89598 A7 1.94313 0.00000 0.00001 0.00195 0.00196 1.94509 A8 1.93067 0.00000 0.00000 -0.00650 -0.00650 1.92417 A9 1.92135 0.00000 0.00000 0.00318 0.00318 1.92452 A10 1.88693 0.00000 0.00000 0.00335 0.00335 1.89028 A11 1.88542 0.00000 0.00000 -0.00001 -0.00002 1.88540 A12 1.89492 0.00000 0.00000 -0.00192 -0.00192 1.89300 A13 1.94830 0.00000 0.00000 -0.00507 -0.00507 1.94322 A14 1.92552 -0.00001 0.00001 -0.00235 -0.00235 1.92317 A15 1.92552 0.00001 0.00002 0.00474 0.00476 1.93028 A16 1.88612 0.00000 0.00000 -0.00007 -0.00009 1.88603 A17 1.88376 -0.00001 -0.00002 -0.00019 -0.00020 1.88356 A18 1.89301 0.00000 -0.00001 0.00311 0.00311 1.89611 A19 2.14547 -0.00002 -0.00002 0.00961 0.00932 2.15479 A20 2.00670 0.00000 0.00003 -0.00786 -0.00809 1.99861 A21 2.13102 0.00002 0.00000 -0.00165 -0.00178 2.12924 A22 2.01895 0.00000 0.00000 0.00000 0.00005 2.01900 A23 2.10127 -0.00001 0.00001 0.00793 0.00788 2.10916 A24 2.16274 0.00002 -0.00001 -0.00817 -0.00823 2.15451 A25 2.11946 -0.00002 0.00000 0.00159 0.00160 2.12106 A26 2.16673 0.00002 0.00000 -0.00309 -0.00311 2.16363 A27 1.99698 -0.00001 0.00000 0.00150 0.00149 1.99847 A28 2.05144 0.00000 0.00000 -0.00059 -0.00063 2.05081 A29 2.19921 0.00000 0.00000 -0.00037 -0.00038 2.19884 A30 2.04457 0.00003 0.00000 -0.00053 -0.00053 2.04404 A31 2.03905 -0.00003 0.00000 0.00090 0.00090 2.03995 A32 2.04431 -0.00001 0.00000 0.00147 0.00154 2.04585 A33 2.06385 -0.00003 0.00001 0.00059 0.00060 2.06444 A34 2.07649 0.00002 -0.00001 -0.00066 -0.00067 2.07582 A35 2.02992 0.00001 0.00001 -0.00028 -0.00028 2.02964 A36 1.88668 0.00000 0.00001 0.00235 0.00236 1.88904 A37 1.88993 0.00000 0.00000 0.00001 0.00001 1.88994 A38 1.95424 0.00001 0.00000 -0.00161 -0.00161 1.95263 A39 1.92169 0.00000 0.00000 -0.00051 -0.00051 1.92118 A40 1.89589 0.00000 0.00000 -0.00037 -0.00037 1.89552 A41 1.91527 0.00000 0.00000 0.00015 0.00015 1.91542 A42 1.80410 0.00001 -0.00001 0.00009 0.00008 1.80418 A43 1.91920 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-1.02728 0.00000 0.00000 0.00149 0.00149 -1.02579 D67 1.09395 0.00000 0.00000 0.00157 0.00158 1.09553 D68 1.14183 0.00000 0.00000 0.00037 0.00037 1.14220 D69 -3.06935 -0.00001 0.00000 0.00066 0.00066 -3.06870 D70 -0.94812 -0.00001 0.00000 0.00074 0.00074 -0.94738 D71 -1.16988 0.00001 0.00000 -0.00096 -0.00097 -1.17085 D72 0.90212 0.00001 0.00000 -0.00067 -0.00068 0.90144 D73 3.02335 0.00001 0.00000 -0.00059 -0.00059 3.02276 D74 -3.10352 0.00000 -0.00002 -0.00233 -0.00235 -3.10586 D75 0.04964 0.00000 0.00000 -0.00019 -0.00020 0.04944 D76 -0.01740 0.00000 0.00000 -0.00238 -0.00238 -0.01978 D77 3.13576 0.00000 0.00001 -0.00024 -0.00023 3.13553 D78 3.08763 0.00000 0.00001 0.00248 0.00250 3.09013 D79 -0.04218 0.00000 0.00001 0.00162 0.00163 -0.04055 D80 0.00301 0.00000 0.00000 0.00249 0.00248 0.00550 D81 -3.12680 0.00000 0.00000 0.00162 0.00162 -3.12518 D82 0.01741 0.00000 0.00000 0.00094 0.00094 0.01835 D83 -3.12623 0.00000 0.00000 0.00195 0.00195 -3.12428 D84 -3.13581 0.00000 -0.00001 -0.00121 -0.00122 -3.13703 D85 0.00374 0.00000 -0.00001 -0.00020 -0.00021 0.00352 D86 -0.00307 0.00000 0.00000 0.00045 0.00045 -0.00262 D87 3.13633 -0.00001 -0.00002 0.00040 0.00037 3.13671 D88 3.14052 0.00000 0.00000 -0.00053 -0.00053 3.13999 D89 -0.00326 -0.00001 -0.00002 -0.00059 -0.00061 -0.00387 D90 -0.01087 0.00000 0.00000 -0.00035 -0.00035 -0.01122 D91 3.13300 0.00000 -0.00001 -0.00037 -0.00037 3.13263 D92 3.13291 0.00001 0.00002 -0.00029 -0.00027 3.13264 D93 -0.00641 0.00000 0.00002 -0.00031 -0.00029 -0.00670 D94 0.01079 0.00000 0.00001 -0.00115 -0.00115 0.00964 D95 3.14068 0.00000 0.00000 -0.00030 -0.00029 3.14039 D96 -3.13312 0.00000 0.00001 -0.00113 -0.00113 -3.13425 D97 -0.00323 0.00000 0.00001 -0.00028 -0.00027 -0.00350 D98 3.12216 0.00001 0.00000 0.00112 0.00111 3.12328 D99 -0.02529 0.00000 0.00000 0.00133 0.00132 -0.02396 D100 0.00313 0.00000 -0.00001 -0.00570 -0.00571 -0.00258 D101 3.13887 0.00000 -0.00002 -0.00549 -0.00550 3.13337 D102 -2.05588 -0.00001 0.00002 0.00105 0.00106 -2.05481 D103 2.10571 0.00000 0.00001 -0.00074 -0.00073 2.10498 D104 0.04430 0.00000 0.00001 -0.00063 -0.00062 0.04368 D105 1.09128 0.00000 0.00002 0.00084 0.00086 1.09214 D106 -1.03032 0.00000 0.00001 -0.00095 -0.00093 -1.03125 D107 -3.09173 0.00000 0.00001 -0.00084 -0.00082 -3.09256 D108 3.08926 0.00000 -0.00003 -0.00343 -0.00346 3.08580 D109 -1.08811 0.00000 -0.00002 -0.00393 -0.00395 -1.09206 D110 0.94365 0.00000 -0.00002 -0.00392 -0.00393 0.93972 D111 -1.13285 -0.00001 -0.00003 -0.00297 -0.00300 -1.13585 D112 0.97296 0.00000 -0.00002 -0.00346 -0.00348 0.96947 D113 3.00472 0.00000 -0.00002 -0.00345 -0.00347 3.00125 D114 1.00228 0.00000 -0.00002 -0.00054 -0.00055 1.00172 D115 3.10808 0.00000 -0.00001 -0.00103 -0.00104 3.10705 D116 -1.14334 0.00000 0.00000 -0.00102 -0.00103 -1.14436 D117 3.02645 0.00000 0.00006 0.01791 0.01797 3.04441 D118 0.91938 0.00000 0.00007 0.01923 0.01930 0.93868 D119 -1.21308 0.00000 0.00006 0.01666 0.01671 -1.19637 D120 -1.20608 0.00000 0.00003 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0.00002 -0.00249 -0.00248 -3.12916 D139 1.01221 0.00000 0.00002 -0.00157 -0.00155 1.01066 D140 -1.06277 0.00000 0.00003 -0.00096 -0.00093 -1.06370 D141 -2.81340 0.00000 0.00001 0.00497 0.00498 -2.80842 D142 0.33898 0.00000 0.00000 0.00540 0.00541 0.34439 D143 1.37994 0.00000 0.00001 0.00589 0.00589 1.38584 D144 -1.75086 0.00000 0.00000 0.00632 0.00632 -1.74454 D145 -0.63104 0.00000 0.00001 0.00508 0.00509 -0.62595 D146 2.52134 0.00000 0.00000 0.00551 0.00552 2.52686 D147 -3.10776 0.00000 0.00002 0.00342 0.00344 -3.10432 D148 0.02346 0.00000 0.00003 0.00299 0.00302 0.02648 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 1.178891 0.001800 NO RMS Displacement 0.176757 0.001200 NO Predicted change in Energy=-6.625761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.163592 -3.204555 -0.444225 2 6 0 -0.003353 -3.897643 0.925289 3 1 0 0.484350 -3.239162 1.652978 4 1 0 -0.982741 -4.183169 1.322274 5 1 0 0.607105 -4.802105 0.823898 6 6 0 -0.751530 -4.167016 -1.490566 7 1 0 -0.811866 -3.694865 -2.476907 8 1 0 -0.122172 -5.059703 -1.579144 9 1 0 -1.760038 -4.477469 -1.203910 10 6 0 -1.028834 -1.962037 -0.286760 11 6 0 -0.519231 -0.645860 -0.343228 12 6 0 -1.461443 0.388145 -0.113115 13 7 0 -2.741089 0.117798 0.180489 14 6 0 -3.116392 -1.164407 0.180817 15 7 0 -2.323912 -2.212836 -0.045242 16 7 0 -4.459435 -1.437309 0.479189 17 6 0 -4.872547 -2.844109 0.612255 18 1 0 -4.214177 -3.326227 1.336623 19 1 0 -5.900203 -2.865839 0.969202 20 1 0 -4.799726 -3.382257 -0.338197 21 16 0 -5.682720 -0.322616 -0.053395 22 6 0 -5.560378 1.026028 1.130375 23 1 0 -6.346517 1.735497 0.860614 24 1 0 -5.733192 0.623144 2.129507 25 1 0 -4.570987 1.469755 1.035515 26 8 0 -5.356374 0.176029 -1.387961 27 8 0 -6.947389 -1.019882 0.187837 28 6 0 -1.132107 1.841631 -0.162974 29 6 0 -1.615706 2.691511 0.843215 30 6 0 -1.365450 4.061260 0.809206 31 6 0 -0.641451 4.578050 -0.258826 32 6 0 -0.162278 3.769877 -1.283252 33 6 0 -0.406764 2.400420 -1.225555 34 1 0 -0.037249 1.763212 -2.021458 35 1 0 0.391546 4.213696 -2.103476 36 9 0 -0.399072 5.903637 -0.303423 37 1 0 -1.720608 4.726110 1.589645 38 1 0 -2.182836 2.268468 1.666220 39 6 0 0.923370 -0.398461 -0.585381 40 6 0 1.735623 0.311222 0.204488 41 6 0 3.201350 0.520684 -0.064863 42 6 0 4.050032 -0.092466 1.066289 43 6 0 5.570665 -0.019590 0.885021 44 6 0 6.077500 -0.940485 -0.240943 45 6 0 7.577904 -0.864103 -0.411350 46 8 0 7.982487 -1.320170 -1.613802 47 1 0 8.957564 -1.265119 -1.619521 48 8 0 8.363332 -0.454915 0.424552 49 1 0 5.827353 -1.980497 0.010171 50 1 0 5.603319 -0.723634 -1.204446 51 8 0 6.144685 -0.384400 2.127787 52 1 0 7.110119 -0.323450 2.004304 53 1 0 5.862231 1.017082 0.632654 54 1 0 3.812727 0.426931 2.001928 55 1 0 3.766760 -1.144080 1.201371 56 8 0 3.388620 1.935967 -0.169941 57 1 0 4.338081 2.113140 -0.255751 58 1 0 3.451590 0.034749 -1.023856 59 1 0 1.357711 0.790090 1.106861 60 1 0 1.350123 -0.851346 -1.481550 61 1 0 0.832745 -2.897011 -0.774744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1691919 0.0545769 0.0438408 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3614.4148585995 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000479 -0.001492 -0.000752 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000478 -0.001491 -0.000750 Ang= 0.20 deg. 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(RB3LYP) = -1968.75616358 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255964 -0.000697113 -0.000458248 2 6 -0.000239253 0.000397807 -0.000048528 3 1 0.000191548 0.000223921 -0.000012646 4 1 0.000023983 -0.000257210 0.000183147 5 1 -0.000018725 0.000014308 0.000035270 6 6 0.000050791 -0.000282860 -0.000133643 7 1 -0.000193268 0.000461818 -0.000117035 8 1 -0.000080027 -0.000056380 -0.000092114 9 1 -0.000066856 -0.000135466 -0.000024643 10 6 0.000572574 0.000847268 0.000610146 11 6 -0.000301115 -0.000458765 0.000500393 12 6 0.000408999 0.000183806 -0.000120929 13 7 -0.000224243 -0.000074350 -0.000325453 14 6 0.000135830 -0.000089587 0.000314738 15 7 0.000374382 -0.000055146 -0.000589192 16 7 -0.000392133 -0.000497465 -0.000312792 17 6 -0.000074109 0.000050593 -0.000123444 18 1 -0.000026503 0.000029288 -0.000230869 19 1 -0.000013409 0.000006453 -0.000047338 20 1 -0.000047280 0.000024233 0.000144470 21 16 -0.000675145 -0.000510597 -0.000101300 22 6 0.000051879 0.000122238 -0.000168928 23 1 0.000049053 0.000049340 0.000019131 24 1 -0.000056218 0.000039677 0.000073758 25 1 0.000032847 0.000054410 0.000069135 26 8 0.000087785 0.000052026 -0.000337390 27 8 0.000856269 0.000553594 0.000743877 28 6 -0.000119168 0.000422264 0.000355659 29 6 0.000009985 -0.000148431 -0.000108654 30 6 0.000067475 0.000002880 -0.000082171 31 6 0.000141431 -0.000031266 -0.000082189 32 6 -0.000078642 0.000028265 0.000219717 33 6 -0.000011139 -0.000059939 -0.000315321 34 1 0.000054957 0.000047411 -0.000049620 35 1 0.000020155 0.000015659 0.000013839 36 9 -0.000035914 0.000044747 -0.000089316 37 1 -0.000001445 0.000033012 0.000020191 38 1 -0.000003910 -0.000022826 0.000017730 39 6 -0.000244478 -0.000011320 0.000763923 40 6 0.000009659 -0.000643807 -0.000523454 41 6 -0.000127464 0.000073465 0.000406724 42 6 0.000034638 -0.000408392 -0.000296440 43 6 -0.000149416 0.000115397 -0.000051386 44 6 0.000022565 0.000044306 0.000018881 45 6 -0.000029153 0.000155503 0.000142566 46 8 -0.000003725 -0.000055171 0.000079843 47 1 -0.000095172 -0.000033823 -0.000135528 48 8 -0.000158610 -0.000119608 -0.000087346 49 1 -0.000038149 0.000005306 0.000037675 50 1 -0.000032794 -0.000119040 -0.000022140 51 8 0.000244145 0.000279299 0.000230205 52 1 -0.000053637 0.000291063 -0.000037522 53 1 0.000178678 0.000034284 -0.000079059 54 1 0.000097616 0.000216434 0.000057628 55 1 0.000065590 -0.000040182 -0.000014517 56 8 0.000240706 0.000009649 0.000118162 57 1 -0.000195759 -0.000223689 -0.000063267 58 1 0.000063509 -0.000142382 -0.000096889 59 1 -0.000054231 0.000089263 0.000181381 60 1 -0.000021056 -0.000047601 0.000620866 61 1 -0.000480868 0.000203428 -0.000599751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856269 RMS 0.000254363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003264722 RMS 0.000375130 Search for a local minimum. Step number 77 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 45 53 76 77 DE= 1.83D-04 DEPred=-6.63D-06 R=-2.76D+01 Trust test=-2.76D+01 RLast= 7.85D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 ITU= 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00043 0.00125 0.00159 0.00211 Eigenvalues --- 0.00260 0.00277 0.00294 0.00350 0.00440 Eigenvalues --- 0.00496 0.00510 0.00527 0.00632 0.00907 Eigenvalues --- 0.00967 0.01157 0.01202 0.01434 0.01547 Eigenvalues --- 0.01631 0.01658 0.01665 0.01764 0.01765 Eigenvalues --- 0.01766 0.01771 0.01796 0.01835 0.01925 Eigenvalues --- 0.01960 0.02221 0.02287 0.02816 0.03150 Eigenvalues --- 0.03182 0.03364 0.03593 0.04002 0.04083 Eigenvalues --- 0.04325 0.04517 0.04631 0.04680 0.05077 Eigenvalues --- 0.05139 0.05240 0.05331 0.05397 0.05444 Eigenvalues --- 0.05529 0.05615 0.05704 0.06121 0.06421 Eigenvalues --- 0.06982 0.07042 0.07420 0.07786 0.08830 Eigenvalues --- 0.09009 0.09268 0.09653 0.10999 0.12373 Eigenvalues --- 0.12796 0.13662 0.14329 0.14702 0.15211 Eigenvalues --- 0.15388 0.15630 0.15681 0.15888 0.15918 Eigenvalues --- 0.15957 0.15998 0.16001 0.16008 0.16014 Eigenvalues --- 0.16016 0.16071 0.16093 0.16201 0.16340 Eigenvalues --- 0.16692 0.16973 0.17191 0.17390 0.17628 Eigenvalues --- 0.18033 0.18228 0.18777 0.19633 0.20385 Eigenvalues --- 0.20943 0.21416 0.21927 0.22160 0.23025 Eigenvalues --- 0.23398 0.23650 0.24051 0.24367 0.24601 Eigenvalues --- 0.24977 0.25009 0.25370 0.25861 0.25902 Eigenvalues --- 0.26234 0.26376 0.26935 0.27355 0.27413 Eigenvalues --- 0.27932 0.28242 0.28471 0.28500 0.28815 Eigenvalues --- 0.28908 0.29413 0.29878 0.30434 0.31480 Eigenvalues --- 0.32169 0.32709 0.33127 0.33902 0.34080 Eigenvalues --- 0.34404 0.34579 0.34634 0.34695 0.34722 Eigenvalues --- 0.34746 0.34778 0.34797 0.34802 0.34808 Eigenvalues --- 0.34812 0.34813 0.34816 0.34821 0.34823 Eigenvalues --- 0.34825 0.34836 0.34891 0.34917 0.34965 Eigenvalues --- 0.35002 0.35114 0.35544 0.35761 0.36452 Eigenvalues --- 0.37988 0.38350 0.38714 0.39138 0.39829 Eigenvalues --- 0.40561 0.40766 0.40915 0.41714 0.41907 Eigenvalues --- 0.42177 0.43275 0.43905 0.45269 0.46993 Eigenvalues --- 0.48269 0.52842 0.54140 0.60925 0.69214 Eigenvalues --- 0.78968 1.11561 Eigenvalue 1 is 3.28D-06 Eigenvector: D20 D22 D19 D21 D24 1 0.29868 0.29231 0.28805 0.28168 0.26686 D23 D54 D53 D55 D117 1 0.25623 0.16067 0.15756 0.15754 0.12624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 RFO step: Lambda=-8.37871428D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00974 0.99026 Iteration 1 RMS(Cart)= 0.11437221 RMS(Int)= 0.01571224 Iteration 2 RMS(Cart)= 0.05874616 RMS(Int)= 0.00173267 Iteration 3 RMS(Cart)= 0.00299885 RMS(Int)= 0.00000437 Iteration 4 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000349 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91632 -0.00028 -0.00769 0.00042 -0.00727 2.90904 R2 2.90725 -0.00015 0.00583 -0.00062 0.00521 2.91246 R3 2.87666 -0.00011 0.00005 0.00010 0.00015 2.87681 R4 2.06708 0.00069 0.00117 0.00002 0.00119 2.06828 R5 2.07094 -0.00004 -0.00004 -0.00004 -0.00008 2.07086 R6 2.06864 0.00009 -0.00176 0.00016 -0.00160 2.06705 R7 2.07095 0.00002 -0.00001 0.00006 0.00005 2.07099 R8 2.06960 0.00051 0.00184 0.00008 0.00192 2.07153 R9 2.07080 0.00005 0.00024 0.00006 0.00030 2.07111 R10 2.06633 -0.00010 0.00237 -0.00011 0.00227 2.06859 R11 2.66927 -0.00168 -0.00053 0.00020 -0.00033 2.66894 R12 2.53425 -0.00051 -0.00210 -0.00032 -0.00242 2.53183 R13 2.67907 0.00051 0.00065 -0.00029 0.00036 2.67943 R14 2.80352 -0.00037 -0.00196 -0.00061 -0.00257 2.80094 R15 2.53307 -0.00007 -0.00018 0.00014 -0.00004 2.53302 R16 2.81789 0.00017 0.00049 0.00007 0.00056 2.81845 R17 2.52468 0.00040 0.00042 -0.00011 0.00030 2.52498 R18 2.52003 -0.00002 0.00008 0.00033 0.00040 2.52043 R19 2.65052 -0.00032 -0.00083 -0.00072 -0.00155 2.64897 R20 2.78211 -0.00026 -0.00049 -0.00020 -0.00069 2.78142 R21 3.28541 0.00040 0.00042 0.00001 0.00043 3.28584 R22 2.06197 -0.00005 -0.00016 -0.00007 -0.00023 2.06174 R23 2.05621 -0.00003 0.00003 0.00005 0.00008 2.05629 R24 2.06859 0.00011 0.00023 0.00000 0.00023 2.06882 R25 3.39894 -0.00002 0.00005 0.00003 0.00008 3.39903 R26 2.76199 0.00011 0.00023 0.00027 0.00050 2.76249 R27 2.76686 0.00119 0.00177 0.00131 0.00307 2.76993 R28 2.06502 0.00006 0.00010 0.00003 0.00014 2.06516 R29 2.06183 -0.00003 -0.00006 -0.00003 -0.00009 2.06174 R30 2.05693 -0.00009 0.00002 0.00003 0.00005 2.05698 R31 2.65140 0.00019 0.00035 -0.00004 0.00030 2.65170 R32 2.65064 0.00013 0.00024 -0.00018 0.00006 2.65070 R33 2.63208 0.00014 0.00042 -0.00003 0.00039 2.63247 R34 2.05098 0.00002 0.00014 0.00002 0.00017 2.05114 R35 2.62661 0.00001 -0.00001 -0.00005 -0.00006 2.62655 R36 2.05037 -0.00001 -0.00004 0.00001 -0.00003 2.05034 R37 2.62679 0.00010 0.00030 -0.00007 0.00023 2.62702 R38 2.54792 0.00009 0.00018 -0.00005 0.00012 2.54804 R39 2.63108 -0.00010 -0.00024 0.00000 -0.00024 2.63083 R40 2.04969 -0.00002 -0.00004 -0.00001 -0.00005 2.04964 R41 2.04932 -0.00006 -0.00014 0.00008 -0.00006 2.04926 R42 2.52637 0.00041 0.00112 0.00023 0.00135 2.52773 R43 2.06174 0.00012 -0.00016 0.00007 -0.00009 2.06166 R44 2.84388 -0.00020 -0.00126 0.00012 -0.00114 2.84274 R45 2.05834 -0.00011 -0.00069 0.00002 -0.00067 2.05766 R46 2.91270 -0.00038 -0.00061 -0.00008 -0.00068 2.91202 R47 2.70511 -0.00011 0.00054 -0.00036 0.00018 2.70529 R48 2.08592 -0.00013 -0.00051 -0.00002 -0.00053 2.08539 R49 2.89720 -0.00027 -0.00053 0.00010 -0.00043 2.89677 R50 2.07139 0.00000 -0.00003 -0.00006 -0.00009 2.07131 R51 2.07387 -0.00001 -0.00003 0.00006 0.00002 2.07389 R52 2.91087 0.00030 0.00071 0.00003 0.00074 2.91161 R53 2.67718 -0.00050 -0.00099 0.00015 -0.00084 2.67634 R54 2.09017 0.00009 0.00036 -0.00004 0.00032 2.09049 R55 2.85723 0.00023 0.00045 -0.00013 0.00033 2.85756 R56 2.07634 0.00003 0.00004 0.00002 0.00005 2.07639 R57 2.07027 -0.00011 -0.00022 -0.00004 -0.00026 2.07001 R58 2.54768 0.00005 0.00001 -0.00011 -0.00011 2.54758 R59 2.30133 0.00012 0.00019 -0.00002 0.00017 2.30150 R60 1.84559 0.00015 0.00026 -0.00011 0.00016 1.84575 R61 1.84287 -0.00008 0.00000 0.00004 0.00005 1.84292 R62 1.83238 0.00027 0.00043 0.00008 0.00051 1.83289 A1 1.94150 -0.00012 -0.00190 -0.00011 -0.00203 1.93947 A2 1.91113 0.00008 0.02710 -0.00099 0.02612 1.93724 A3 1.87532 0.00025 0.00521 -0.00076 0.00445 1.87977 A4 1.94311 0.00031 -0.02180 0.00173 -0.02007 1.92304 A5 1.89492 -0.00017 -0.00248 0.00001 -0.00245 1.89247 A6 1.89598 -0.00035 -0.00598 0.00005 -0.00589 1.89009 A7 1.94509 -0.00022 -0.00194 0.00012 -0.00182 1.94327 A8 1.92417 0.00041 0.00644 -0.00016 0.00627 1.93045 A9 1.92452 -0.00004 -0.00314 0.00006 -0.00308 1.92144 A10 1.89028 -0.00013 -0.00332 0.00015 -0.00317 1.88711 A11 1.88540 0.00016 0.00002 0.00004 0.00007 1.88546 A12 1.89300 -0.00018 0.00190 -0.00022 0.00169 1.89469 A13 1.94322 0.00012 0.00503 -0.00007 0.00496 1.94818 A14 1.92317 -0.00014 0.00233 0.00007 0.00241 1.92557 A15 1.93028 -0.00003 -0.00472 0.00053 -0.00419 1.92609 A16 1.88603 0.00000 0.00009 -0.00013 -0.00003 1.88600 A17 1.88356 0.00000 0.00020 -0.00033 -0.00014 1.88343 A18 1.89611 0.00006 -0.00308 -0.00010 -0.00318 1.89294 A19 2.15479 -0.00326 -0.00923 -0.00061 -0.00984 2.14495 A20 1.99861 0.00281 0.00801 0.00064 0.00865 2.00726 A21 2.12924 0.00046 0.00176 -0.00002 0.00174 2.13097 A22 2.01900 0.00048 -0.00005 0.00007 0.00002 2.01902 A23 2.10916 -0.00245 -0.00781 -0.00017 -0.00798 2.10118 A24 2.15451 0.00197 0.00815 0.00012 0.00827 2.16278 A25 2.12106 -0.00064 -0.00158 0.00003 -0.00155 2.11951 A26 2.16363 0.00076 0.00307 0.00009 0.00317 2.16680 A27 1.99847 -0.00013 -0.00148 -0.00014 -0.00162 1.99685 A28 2.05081 -0.00005 0.00062 -0.00018 0.00043 2.05124 A29 2.19884 0.00009 0.00037 0.00013 0.00050 2.19933 A30 2.04404 0.00052 0.00052 0.00028 0.00080 2.04484 A31 2.03995 -0.00062 -0.00089 -0.00034 -0.00123 2.03871 A32 2.04585 -0.00034 -0.00153 -0.00010 -0.00162 2.04423 A33 2.06444 -0.00053 -0.00059 0.00016 -0.00043 2.06401 A34 2.07582 0.00057 0.00067 0.00029 0.00095 2.07677 A35 2.02964 -0.00006 0.00027 0.00042 0.00069 2.03033 A36 1.88904 -0.00037 -0.00234 -0.00027 -0.00261 1.88643 A37 1.88994 -0.00003 -0.00001 0.00013 0.00012 1.89005 A38 1.95263 0.00023 0.00160 0.00029 0.00189 1.95452 A39 1.92118 0.00014 0.00050 -0.00006 0.00045 1.92163 A40 1.89552 0.00006 0.00037 -0.00004 0.00033 1.89585 A41 1.91542 -0.00004 -0.00014 -0.00005 -0.00020 1.91522 A42 1.80418 0.00028 -0.00008 -0.00014 -0.00022 1.80396 A43 1.91915 -0.00001 0.00005 0.00000 0.00005 1.91920 A44 1.82549 0.00034 0.00224 0.00025 0.00249 1.82798 A45 1.90705 -0.00030 -0.00188 -0.00006 -0.00194 1.90511 A46 1.88325 -0.00038 -0.00084 -0.00002 -0.00086 1.88239 A47 2.10108 0.00012 0.00057 -0.00004 0.00053 2.10161 A48 1.84981 0.00000 0.00007 0.00012 0.00018 1.84999 A49 1.89130 -0.00015 -0.00058 -0.00024 -0.00082 1.89047 A50 1.88613 0.00001 0.00006 0.00013 0.00020 1.88633 A51 1.93034 0.00004 -0.00002 -0.00002 -0.00004 1.93030 A52 1.94737 0.00002 0.00025 -0.00007 0.00018 1.94755 A53 1.95444 0.00007 0.00018 0.00008 0.00027 1.95471 A54 2.08326 -0.00011 -0.00056 0.00022 -0.00034 2.08292 A55 2.12687 0.00030 0.00082 -0.00024 0.00058 2.12744 A56 2.07167 -0.00020 -0.00026 0.00012 -0.00014 2.07153 A57 2.11327 0.00012 0.00036 -0.00009 0.00027 2.11354 A58 2.08037 -0.00008 -0.00022 0.00003 -0.00018 2.08019 A59 2.08946 -0.00004 -0.00012 0.00006 -0.00006 2.08940 A60 2.06917 -0.00002 -0.00019 0.00003 -0.00016 2.06901 A61 2.12495 0.00001 -0.00011 -0.00002 -0.00013 2.12482 A62 2.08907 0.00002 0.00029 -0.00001 0.00029 2.08935 A63 2.12902 -0.00009 -0.00030 0.00002 -0.00029 2.12874 A64 2.07670 0.00012 0.00054 -0.00013 0.00040 2.07710 A65 2.07746 -0.00003 -0.00023 0.00012 -0.00011 2.07735 A66 2.07235 0.00012 0.00060 -0.00002 0.00058 2.07294 A67 2.08912 -0.00006 -0.00025 0.00018 -0.00007 2.08905 A68 2.12171 -0.00006 -0.00035 -0.00016 -0.00051 2.12120 A69 2.11068 0.00007 -0.00020 -0.00003 -0.00022 2.11046 A70 2.09221 0.00001 0.00020 -0.00001 0.00019 2.09240 A71 2.08024 -0.00008 -0.00002 0.00004 0.00002 2.08027 A72 2.19306 0.00016 0.00556 -0.00009 0.00546 2.19853 A73 2.03219 -0.00054 -0.00682 -0.00001 -0.00683 2.02536 A74 2.05783 0.00037 0.00116 0.00010 0.00126 2.05908 A75 2.16504 0.00008 -0.00017 0.00015 -0.00002 2.16502 A76 2.10837 -0.00022 -0.00090 0.00005 -0.00086 2.10751 A77 2.00976 0.00013 0.00108 -0.00019 0.00088 2.01065 A78 1.92789 0.00034 0.00242 -0.00009 0.00233 1.93023 A79 1.85268 0.00002 -0.00041 0.00006 -0.00035 1.85233 A80 1.89128 -0.00003 0.00138 0.00057 0.00195 1.89323 A81 1.95534 -0.00043 -0.00240 -0.00027 -0.00267 1.95267 A82 1.91520 -0.00001 -0.00054 -0.00029 -0.00083 1.91437 A83 1.91965 0.00012 -0.00032 0.00007 -0.00025 1.91940 A84 2.02689 -0.00064 -0.00284 0.00019 -0.00265 2.02424 A85 1.89518 -0.00002 -0.00107 -0.00003 -0.00110 1.89408 A86 1.90646 0.00025 0.00128 0.00006 0.00134 1.90780 A87 1.86829 0.00035 0.00247 -0.00035 0.00212 1.87041 A88 1.89243 0.00019 0.00044 0.00016 0.00060 1.89303 A89 1.86828 -0.00011 -0.00010 -0.00006 -0.00016 1.86812 A90 1.96531 0.00022 0.00126 0.00057 0.00183 1.96714 A91 1.86076 -0.00024 -0.00104 -0.00021 -0.00124 1.85952 A92 1.91026 -0.00010 -0.00064 -0.00064 -0.00128 1.90898 A93 1.93260 0.00003 0.00006 0.00001 0.00007 1.93267 A94 1.88264 0.00003 0.00065 -0.00003 0.00062 1.88326 A95 1.91208 0.00005 -0.00035 0.00028 -0.00007 1.91201 A96 1.95919 0.00035 0.00048 -0.00012 0.00036 1.95954 A97 1.90066 -0.00006 0.00052 0.00032 0.00084 1.90150 A98 1.96289 -0.00006 0.00039 0.00008 0.00048 1.96336 A99 1.87496 -0.00011 -0.00003 0.00007 0.00003 1.87499 A100 1.89694 -0.00017 -0.00129 -0.00019 -0.00147 1.89547 A101 1.86483 0.00004 -0.00011 -0.00016 -0.00027 1.86456 A102 1.96193 0.00008 0.00021 -0.00017 0.00003 1.96196 A103 2.18907 0.00017 0.00041 0.00005 0.00046 2.18953 A104 2.13214 -0.00025 -0.00062 0.00013 -0.00048 2.13165 A105 1.86060 0.00002 -0.00016 -0.00039 -0.00055 1.86005 A106 1.84829 -0.00052 -0.00204 0.00020 -0.00184 1.84646 A107 1.89151 -0.00025 -0.00161 -0.00070 -0.00231 1.88920 D1 3.06711 -0.00007 0.03402 -0.00173 0.03230 3.09940 D2 -1.11642 -0.00010 0.03288 -0.00157 0.03131 -1.08510 D3 0.97336 -0.00009 0.03733 -0.00190 0.03544 1.00879 D4 -1.06092 0.00030 0.02394 -0.00030 0.02365 -1.03727 D5 1.03874 0.00026 0.02280 -0.00014 0.02267 1.06141 D6 3.12851 0.00027 0.02725 -0.00047 0.02679 -3.12788 D7 0.99528 0.00006 0.03492 -0.00121 0.03370 1.02898 D8 3.09494 0.00002 0.03377 -0.00105 0.03272 3.12766 D9 -1.09847 0.00003 0.03823 -0.00138 0.03684 -1.06163 D10 -3.08408 0.00000 -0.00409 -0.00300 -0.00709 -3.09117 D11 -0.99165 -0.00001 0.00087 -0.00315 -0.00228 -0.99393 D12 1.10504 -0.00005 -0.00449 -0.00289 -0.00738 1.09766 D13 1.06231 -0.00023 -0.02208 -0.00287 -0.02496 1.03735 D14 -3.12844 -0.00024 -0.01713 -0.00302 -0.02015 3.13460 D15 -1.03175 -0.00029 -0.02248 -0.00276 -0.02524 -1.05700 D16 -1.02406 0.00013 -0.00037 -0.00399 -0.00435 -1.02841 D17 1.06838 0.00012 0.00459 -0.00414 0.00045 1.06883 D18 -3.11812 0.00007 -0.00076 -0.00388 -0.00464 -3.12276 D19 1.87086 0.00015 0.33293 -0.01334 0.31958 2.19044 D20 -1.23574 0.00014 0.29529 -0.01367 0.28160 -0.95414 D21 -2.25812 0.00026 0.33431 -0.01300 0.32133 -1.93679 D22 0.91846 0.00025 0.29666 -0.01333 0.28335 1.20181 D23 -0.17238 0.00001 0.31473 -0.01190 0.30282 0.13044 D24 3.00420 0.00000 0.27708 -0.01223 0.26484 -3.01414 D25 -3.09187 -0.00025 -0.03466 -0.00111 -0.03576 -3.12762 D26 0.01605 -0.00011 -0.02286 -0.00061 -0.02346 -0.00742 D27 0.01219 -0.00021 0.00573 -0.00074 0.00498 0.01717 D28 3.12010 -0.00007 0.01752 -0.00024 0.01727 3.13737 D29 3.07390 0.00004 0.02964 -0.00051 0.02914 3.10304 D30 -0.03327 0.00012 -0.00741 -0.00083 -0.00824 -0.04151 D31 0.03582 0.00016 0.00089 0.00200 0.00289 0.03871 D32 -3.11370 0.00022 0.00282 -0.00036 0.00247 -3.11123 D33 -3.07112 0.00011 -0.01102 0.00149 -0.00953 -3.08065 D34 0.06254 0.00017 -0.00908 -0.00087 -0.00995 0.05259 D35 -2.16637 -0.00005 -0.05507 0.00284 -0.05223 -2.21860 D36 0.95969 -0.00029 -0.06165 0.00239 -0.05926 0.90043 D37 0.93885 0.00006 -0.04246 0.00338 -0.03908 0.89977 D38 -2.21828 -0.00018 -0.04904 0.00293 -0.04611 -2.26439 D39 -0.05938 -0.00001 -0.00531 -0.00158 -0.00690 -0.06628 D40 3.08944 -0.00006 -0.00709 0.00056 -0.00653 3.08291 D41 -2.36052 0.00007 0.01261 0.00074 0.01335 -2.34716 D42 0.83840 0.00008 0.01261 -0.00136 0.01126 0.84966 D43 0.77365 0.00013 0.01442 -0.00146 0.01296 0.78660 D44 -2.31062 0.00013 0.01442 -0.00356 0.01086 -2.29976 D45 0.03815 -0.00007 0.00376 -0.00017 0.00359 0.04174 D46 -3.13340 -0.00001 0.00398 0.00226 0.00623 -3.12717 D47 0.00824 0.00003 0.00262 0.00137 0.00400 0.01224 D48 -3.10345 -0.00006 0.00239 -0.00105 0.00133 -3.10211 D49 -3.04227 -0.00003 0.00574 0.00175 0.00749 -3.03478 D50 0.61048 0.00003 0.00493 -0.00018 0.00475 0.61523 D51 0.07214 0.00004 0.00596 0.00395 0.00991 0.08205 D52 -2.55830 0.00010 0.00515 0.00202 0.00718 -2.55112 D53 0.93178 -0.00007 -0.00322 -0.00646 -0.00968 0.92210 D54 3.01407 -0.00013 -0.00394 -0.00661 -0.01055 3.00353 D55 -1.15602 -0.00005 -0.00312 -0.00641 -0.00953 -1.16555 D56 -2.70763 0.00006 -0.00231 -0.00462 -0.00693 -2.71456 D57 -0.62534 0.00000 -0.00303 -0.00477 -0.00780 -0.63314 D58 1.48775 0.00008 -0.00221 -0.00457 -0.00678 1.48097 D59 -1.35428 -0.00019 -0.00630 -0.00020 -0.00650 -1.36078 D60 0.68009 -0.00038 -0.00849 -0.00034 -0.00883 0.67126 D61 2.95923 0.00000 -0.00617 -0.00021 -0.00639 2.95285 D62 2.28851 0.00001 -0.00684 -0.00201 -0.00885 2.27966 D63 -1.96030 -0.00018 -0.00903 -0.00216 -0.01119 -1.97149 D64 0.31884 0.00020 -0.00671 -0.00203 -0.00874 0.31010 D65 -3.09808 -0.00009 -0.00119 0.00039 -0.00080 -3.09888 D66 -1.02579 -0.00012 -0.00148 0.00031 -0.00117 -1.02696 D67 1.09553 -0.00012 -0.00156 0.00034 -0.00122 1.09431 D68 1.14220 -0.00009 -0.00037 0.00049 0.00012 1.14232 D69 -3.06870 -0.00012 -0.00065 0.00040 -0.00025 -3.06894 D70 -0.94738 -0.00012 -0.00074 0.00044 -0.00030 -0.94768 D71 -1.17085 0.00027 0.00096 0.00060 0.00156 -1.16929 D72 0.90144 0.00024 0.00067 0.00052 0.00119 0.90263 D73 3.02276 0.00024 0.00059 0.00055 0.00114 3.02390 D74 -3.10586 0.00004 0.00232 -0.00014 0.00218 -3.10368 D75 0.04944 0.00001 0.00020 -0.00062 -0.00043 0.04902 D76 -0.01978 0.00005 0.00236 0.00188 0.00424 -0.01554 D77 3.13553 0.00002 0.00023 0.00139 0.00162 3.13715 D78 3.09013 -0.00007 -0.00247 0.00018 -0.00229 3.08784 D79 -0.04055 0.00001 -0.00162 0.00044 -0.00118 -0.04173 D80 0.00550 -0.00007 -0.00246 -0.00191 -0.00437 0.00113 D81 -3.12518 0.00001 -0.00160 -0.00165 -0.00325 -3.12843 D82 0.01835 -0.00001 -0.00093 -0.00027 -0.00121 0.01715 D83 -3.12428 -0.00004 -0.00193 -0.00004 -0.00197 -3.12625 D84 -3.13703 0.00002 0.00121 0.00021 0.00142 -3.13561 D85 0.00352 -0.00001 0.00021 0.00045 0.00066 0.00418 D86 -0.00262 -0.00001 -0.00045 -0.00138 -0.00183 -0.00445 D87 3.13671 -0.00002 -0.00037 0.00264 0.00227 3.13898 D88 3.13999 0.00001 0.00053 -0.00161 -0.00108 3.13891 D89 -0.00387 0.00000 0.00060 0.00241 0.00301 -0.00085 D90 -0.01122 0.00000 0.00035 0.00134 0.00169 -0.00952 D91 3.13263 -0.00001 0.00037 0.00172 0.00209 3.13472 D92 3.13264 0.00001 0.00027 -0.00267 -0.00241 3.13024 D93 -0.00670 0.00000 0.00029 -0.00230 -0.00201 -0.00870 D94 0.00964 0.00004 0.00114 0.00034 0.00148 0.01112 D95 3.14039 -0.00003 0.00029 0.00008 0.00037 3.14076 D96 -3.13425 0.00005 0.00112 -0.00004 0.00107 -3.13318 D97 -0.00350 -0.00002 0.00027 -0.00030 -0.00003 -0.00353 D98 3.12328 -0.00007 -0.00110 -0.00065 -0.00175 3.12153 D99 -0.02396 -0.00012 -0.00131 -0.00031 -0.00162 -0.02558 D100 -0.00258 0.00018 0.00565 -0.00019 0.00547 0.00289 D101 3.13337 0.00012 0.00545 0.00016 0.00560 3.13897 D102 -2.05481 -0.00025 -0.00105 -0.00390 -0.00495 -2.05976 D103 2.10498 0.00007 0.00072 -0.00355 -0.00283 2.10216 D104 0.04368 -0.00007 0.00061 -0.00395 -0.00333 0.04034 D105 1.09214 -0.00019 -0.00085 -0.00422 -0.00508 1.08706 D106 -1.03125 0.00012 0.00093 -0.00387 -0.00295 -1.03420 D107 -3.09256 -0.00002 0.00082 -0.00427 -0.00346 -3.09601 D108 3.08580 0.00007 0.00343 0.00118 0.00461 3.09041 D109 -1.09206 0.00008 0.00391 0.00082 0.00473 -1.08733 D110 0.93972 0.00008 0.00389 0.00077 0.00467 0.94438 D111 -1.13585 0.00004 0.00297 0.00101 0.00398 -1.13187 D112 0.96947 0.00005 0.00345 0.00066 0.00411 0.97358 D113 3.00125 0.00005 0.00344 0.00061 0.00404 3.00529 D114 1.00172 -0.00010 0.00055 0.00071 0.00126 1.00298 D115 3.10705 -0.00009 0.00103 0.00036 0.00139 3.10843 D116 -1.14436 -0.00009 0.00102 0.00031 0.00132 -1.14304 D117 3.04441 0.00002 -0.01779 -0.00224 -0.02003 3.02439 D118 0.93868 -0.00016 -0.01911 -0.00200 -0.02111 0.91757 D119 -1.19637 0.00006 -0.01655 -0.00150 -0.01805 -1.21441 D120 -1.21753 -0.00010 0.01134 0.00167 0.01301 -1.20452 D121 2.94292 -0.00011 0.01120 0.00145 0.01264 2.95556 D122 0.87627 0.00001 0.01253 0.00157 0.01410 0.89036 D123 2.94597 0.00008 0.01271 0.00185 0.01456 2.96053 D124 0.82323 0.00006 0.01257 0.00163 0.01419 0.83743 D125 -1.24342 0.00019 0.01391 0.00174 0.01565 -1.22777 D126 0.93587 -0.00007 0.01133 0.00202 0.01335 0.94923 D127 -1.18686 -0.00008 0.01119 0.00180 0.01299 -1.17387 D128 3.02967 0.00004 0.01253 0.00192 0.01445 3.04412 D129 -3.13999 0.00004 0.00203 -0.00037 0.00166 -3.13832 D130 -1.06611 0.00008 0.00263 -0.00015 0.00248 -1.06364 D131 0.99744 0.00004 0.00307 -0.00009 0.00298 1.00042 D132 -1.05857 -0.00009 0.00160 -0.00024 0.00136 -1.05722 D133 1.01530 -0.00006 0.00219 -0.00002 0.00217 1.01747 D134 3.07886 -0.00009 0.00263 0.00004 0.00267 3.08153 D135 1.03351 0.00001 0.00161 0.00009 0.00170 1.03521 D136 3.10739 0.00005 0.00220 0.00031 0.00251 3.10990 D137 -1.11224 0.00002 0.00264 0.00037 0.00301 -1.10923 D138 -3.12916 0.00014 0.00245 0.00074 0.00320 -3.12597 D139 1.01066 0.00001 0.00154 0.00017 0.00171 1.01236 D140 -1.06370 -0.00009 0.00092 0.00002 0.00094 -1.06276 D141 -2.80842 0.00000 -0.00493 -0.00195 -0.00688 -2.81530 D142 0.34439 0.00000 -0.00535 -0.00283 -0.00818 0.33620 D143 1.38584 -0.00006 -0.00584 -0.00231 -0.00815 1.37769 D144 -1.74454 -0.00006 -0.00626 -0.00319 -0.00945 -1.75399 D145 -0.62595 0.00005 -0.00504 -0.00206 -0.00710 -0.63305 D146 2.52686 0.00004 -0.00546 -0.00294 -0.00841 2.51845 D147 -3.10432 -0.00007 -0.00340 -0.00096 -0.00436 -3.10868 D148 0.02648 -0.00007 -0.00299 -0.00011 -0.00310 0.02338 Item Value Threshold Converged? Maximum Force 0.003265 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 1.118876 0.001800 NO RMS Displacement 0.168349 0.001200 NO Predicted change in Energy=-2.340211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.167367 -3.209144 -0.401075 2 6 0 -0.310821 -4.162830 0.798780 3 1 0 -0.015975 -3.674030 1.734211 4 1 0 -1.346756 -4.498454 0.902074 5 1 0 0.328402 -5.042035 0.659361 6 6 0 -0.525764 -3.919412 -1.721074 7 1 0 -0.377594 -3.262785 -2.586262 8 1 0 0.101053 -4.808023 -1.857644 9 1 0 -1.574473 -4.233088 -1.712164 10 6 0 -1.032985 -1.970079 -0.219532 11 6 0 -0.517725 -0.657073 -0.291849 12 6 0 -1.457087 0.384066 -0.081975 13 7 0 -2.738348 0.121105 0.211186 14 6 0 -3.118908 -1.159666 0.222704 15 7 0 -2.329823 -2.214136 0.012141 16 7 0 -4.464475 -1.424811 0.512731 17 6 0 -4.880643 -2.828146 0.667126 18 1 0 -4.222320 -3.298035 1.399347 19 1 0 -5.908245 -2.842263 1.024737 20 1 0 -4.809123 -3.382772 -0.274047 21 16 0 -5.681567 -0.316665 -0.047718 22 6 0 -5.574877 1.044713 1.122983 23 1 0 -6.357254 1.751381 0.835236 24 1 0 -5.761540 0.651893 2.123577 25 1 0 -4.584132 1.487294 1.037011 26 8 0 -5.336735 0.170209 -1.382271 27 8 0 -6.952089 -1.009970 0.183865 28 6 0 -1.126553 1.836716 -0.152704 29 6 0 -1.600369 2.699225 0.847598 30 6 0 -1.351526 4.068806 0.793843 31 6 0 -0.637679 4.572222 -0.287287 32 6 0 -0.165525 3.750531 -1.304356 33 6 0 -0.408117 2.381834 -1.227056 34 1 0 -0.043552 1.734637 -2.017117 35 1 0 0.382114 4.183608 -2.134383 36 9 0 -0.394141 5.896915 -0.350299 37 1 0 -1.700784 4.743287 1.568640 38 1 0 -2.160847 2.286524 1.680467 39 6 0 0.925066 -0.430689 -0.544844 40 6 0 1.744133 0.322412 0.197572 41 6 0 3.210501 0.502700 -0.085660 42 6 0 4.058464 -0.035517 1.083051 43 6 0 5.578374 0.023262 0.892753 44 6 0 6.081427 -0.957597 -0.183716 45 6 0 7.581938 -0.894736 -0.360135 46 8 0 7.984072 -1.422767 -1.533547 47 1 0 8.959101 -1.366298 -1.544893 48 8 0 8.369643 -0.436857 0.448041 49 1 0 5.828554 -1.982460 0.121289 50 1 0 5.607827 -0.790393 -1.157190 51 8 0 6.154248 -0.275450 2.151693 52 1 0 7.119250 -0.220867 2.021838 53 1 0 5.870507 1.044912 0.585093 54 1 0 3.822178 0.546182 1.981496 55 1 0 3.773956 -1.075223 1.289147 56 8 0 3.407340 1.906541 -0.285400 57 1 0 4.359861 2.071317 -0.364814 58 1 0 3.458524 -0.047891 -1.009314 59 1 0 1.370291 0.860594 1.067191 60 1 0 1.347093 -0.948217 -1.407572 61 1 0 0.879174 -2.892741 -0.451459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1688016 0.0544866 0.0438087 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4089043975 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000386 0.001419 0.000786 Ang= -0.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634257 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091411 -0.000220601 0.000019931 2 6 0.000007098 0.000052093 0.000017970 3 1 0.000008453 -0.000015428 -0.000009463 4 1 0.000003051 0.000002724 -0.000011619 5 1 0.000020738 0.000006296 -0.000006151 6 6 -0.000019995 0.000127540 0.000008457 7 1 -0.000002546 -0.000016828 -0.000009511 8 1 0.000040408 -0.000016849 -0.000019032 9 1 0.000032610 0.000013998 0.000003559 10 6 -0.000230929 0.000141535 -0.000132010 11 6 0.000044927 0.000082988 0.000195746 12 6 0.000331058 -0.000212007 -0.000150004 13 7 -0.000076090 0.000037340 0.000025116 14 6 -0.000356775 0.000159501 0.000041585 15 7 0.000093769 -0.000112599 0.000019314 16 7 0.000253894 -0.000025776 0.000061997 17 6 0.000063157 0.000031014 0.000047313 18 1 0.000005364 0.000005770 0.000000867 19 1 -0.000015270 0.000033827 -0.000002502 20 1 -0.000010523 0.000001157 -0.000001204 21 16 0.000239164 0.000247365 0.000491935 22 6 0.000023521 0.000033105 0.000002213 23 1 -0.000001654 -0.000008060 0.000005060 24 1 0.000012521 -0.000009444 -0.000012328 25 1 -0.000007072 -0.000004072 0.000022186 26 8 0.000102092 -0.000114668 0.000071797 27 8 -0.000389807 -0.000232199 -0.000588755 28 6 -0.000144558 -0.000144273 0.000079659 29 6 0.000069555 0.000127927 0.000045198 30 6 0.000045592 0.000033491 0.000036050 31 6 -0.000073574 -0.000349219 -0.000133097 32 6 -0.000039149 0.000053673 0.000028023 33 6 -0.000011012 0.000149066 -0.000019571 34 1 0.000036409 0.000018876 -0.000026155 35 1 0.000008181 -0.000002406 -0.000014901 36 9 0.000027002 0.000162786 0.000020484 37 1 -0.000003764 -0.000007673 -0.000002333 38 1 -0.000011321 0.000000911 -0.000003275 39 6 -0.000178086 -0.000126386 -0.000202623 40 6 -0.000086928 -0.000018618 0.000078225 41 6 0.000023353 -0.000036471 0.000110953 42 6 -0.000007971 -0.000065353 0.000061716 43 6 0.000011745 0.000033166 0.000048102 44 6 0.000087708 -0.000035080 0.000044460 45 6 0.000069671 0.000085809 -0.000053241 46 8 -0.000015369 -0.000011773 0.000006733 47 1 -0.000086710 -0.000026756 -0.000012988 48 8 -0.000024069 -0.000050426 0.000028538 49 1 0.000016557 0.000010612 0.000002317 50 1 0.000001154 0.000025385 0.000004370 51 8 -0.000037978 0.000013713 -0.000006687 52 1 0.000019253 0.000052507 -0.000014952 53 1 -0.000029888 -0.000060884 -0.000030073 54 1 0.000026610 -0.000003232 0.000004412 55 1 -0.000018316 -0.000000179 -0.000016738 56 8 -0.000044554 0.000008565 -0.000147378 57 1 0.000035583 0.000062250 -0.000046249 58 1 0.000023732 0.000054157 0.000035513 59 1 0.000004804 0.000032876 0.000017936 60 1 0.000022797 -0.000013660 -0.000053122 61 1 0.000020963 0.000038897 0.000038222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588755 RMS 0.000107308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740530 RMS 0.000067097 Search for a local minimum. Step number 78 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 77 78 DE= -1.79D-04 DEPred=-2.34D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-01 DXNew= 8.4090D-02 2.2409D+00 Trust test= 7.65D-01 RLast= 7.47D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 0 0 1 1 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 ITU= -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00054 0.00073 0.00182 0.00243 Eigenvalues --- 0.00251 0.00270 0.00278 0.00371 0.00409 Eigenvalues --- 0.00483 0.00497 0.00558 0.00623 0.00746 Eigenvalues --- 0.01110 0.01240 0.01313 0.01471 0.01527 Eigenvalues --- 0.01619 0.01658 0.01763 0.01765 0.01766 Eigenvalues --- 0.01768 0.01797 0.01825 0.01879 0.01916 Eigenvalues --- 0.02126 0.02173 0.02530 0.02689 0.03150 Eigenvalues --- 0.03204 0.03333 0.03680 0.03990 0.04225 Eigenvalues --- 0.04346 0.04568 0.04665 0.04749 0.05047 Eigenvalues --- 0.05095 0.05213 0.05262 0.05394 0.05427 Eigenvalues --- 0.05483 0.05610 0.05686 0.06125 0.06419 Eigenvalues --- 0.07023 0.07122 0.07419 0.07804 0.08798 Eigenvalues --- 0.09057 0.09160 0.09647 0.10674 0.12381 Eigenvalues --- 0.12713 0.13696 0.14410 0.14781 0.15267 Eigenvalues --- 0.15365 0.15650 0.15732 0.15817 0.15939 Eigenvalues --- 0.15978 0.15992 0.16003 0.16009 0.16015 Eigenvalues --- 0.16041 0.16068 0.16097 0.16183 0.16434 Eigenvalues --- 0.16486 0.16762 0.17355 0.17452 0.17515 Eigenvalues --- 0.18036 0.18211 0.18495 0.19055 0.20230 Eigenvalues --- 0.20906 0.21663 0.22006 0.22307 0.22977 Eigenvalues --- 0.23232 0.23663 0.23816 0.24077 0.24342 Eigenvalues --- 0.24802 0.25045 0.25428 0.25850 0.25997 Eigenvalues --- 0.26211 0.26296 0.26638 0.26953 0.27843 Eigenvalues --- 0.27959 0.28323 0.28458 0.28487 0.28661 Eigenvalues --- 0.28930 0.29404 0.29833 0.30449 0.31161 Eigenvalues --- 0.31710 0.32216 0.33032 0.33520 0.34028 Eigenvalues --- 0.34304 0.34466 0.34623 0.34704 0.34718 Eigenvalues --- 0.34751 0.34784 0.34792 0.34800 0.34808 Eigenvalues --- 0.34813 0.34813 0.34816 0.34817 0.34819 Eigenvalues --- 0.34830 0.34833 0.34856 0.34894 0.34936 Eigenvalues --- 0.34975 0.35053 0.35227 0.35349 0.36207 Eigenvalues --- 0.37576 0.38246 0.38673 0.39414 0.39840 Eigenvalues --- 0.40530 0.40621 0.40713 0.41602 0.41810 Eigenvalues --- 0.42067 0.42737 0.43134 0.44705 0.45421 Eigenvalues --- 0.47785 0.50237 0.52804 0.58547 0.64002 Eigenvalues --- 0.67725 0.82975 Eigenvalue 1 is 9.38D-06 Eigenvector: D113 D112 D116 D110 D115 1 -0.25811 -0.25203 -0.24859 -0.24731 -0.24251 D109 D111 D114 D108 D105 1 -0.24122 -0.22948 -0.21996 -0.21868 -0.16300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 RFO step: Lambda=-3.04542012D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04206 0.01487 0.94307 Iteration 1 RMS(Cart)= 0.00634304 RMS(Int)= 0.00001782 Iteration 2 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90904 -0.00002 -0.00035 -0.00003 -0.00038 2.90866 R2 2.91246 0.00002 0.00056 -0.00013 0.00043 2.91289 R3 2.87681 -0.00011 -0.00009 -0.00031 -0.00040 2.87642 R4 2.06828 -0.00006 -0.00003 -0.00010 -0.00013 2.06815 R5 2.07086 0.00002 0.00004 0.00001 0.00005 2.07091 R6 2.06705 -0.00001 -0.00015 0.00006 -0.00009 2.06696 R7 2.07099 -0.00002 -0.00005 0.00002 -0.00004 2.07096 R8 2.07153 -0.00001 -0.00009 0.00017 0.00008 2.07160 R9 2.07111 -0.00003 -0.00006 0.00001 -0.00005 2.07106 R10 2.06859 0.00003 0.00009 0.00003 0.00012 2.06871 R11 2.66894 0.00003 -0.00019 -0.00001 -0.00019 2.66874 R12 2.53183 0.00006 0.00032 -0.00017 0.00016 2.53198 R13 2.67943 0.00011 0.00028 -0.00003 0.00025 2.67968 R14 2.80094 0.00024 0.00060 -0.00016 0.00043 2.80138 R15 2.53302 0.00002 -0.00013 0.00024 0.00011 2.53314 R16 2.81845 -0.00002 -0.00007 0.00009 0.00002 2.81847 R17 2.52498 0.00002 0.00010 0.00017 0.00028 2.52526 R18 2.52043 -0.00009 -0.00031 -0.00006 -0.00037 2.52006 R19 2.64897 0.00024 0.00069 -0.00015 0.00054 2.64951 R20 2.78142 0.00003 0.00019 -0.00006 0.00014 2.78156 R21 3.28584 -0.00009 -0.00001 0.00002 0.00001 3.28585 R22 2.06174 -0.00001 0.00006 -0.00001 0.00006 2.06179 R23 2.05629 0.00000 -0.00005 -0.00007 -0.00012 2.05617 R24 2.06882 0.00001 0.00000 0.00006 0.00006 2.06888 R25 3.39903 0.00000 -0.00003 -0.00001 -0.00004 3.39898 R26 2.76249 -0.00017 -0.00026 -0.00018 -0.00044 2.76205 R27 2.76993 -0.00074 -0.00126 0.00028 -0.00098 2.76895 R28 2.06516 -0.00001 -0.00003 0.00001 -0.00003 2.06513 R29 2.06174 0.00001 0.00003 -0.00001 0.00002 2.06176 R30 2.05698 -0.00001 -0.00003 0.00002 -0.00001 2.05697 R31 2.65170 0.00004 0.00004 -0.00006 -0.00002 2.65168 R32 2.65070 0.00009 0.00018 0.00002 0.00020 2.65089 R33 2.63247 0.00002 0.00003 0.00007 0.00010 2.63257 R34 2.05114 -0.00001 -0.00002 0.00001 -0.00001 2.05113 R35 2.62655 0.00004 0.00005 -0.00002 0.00003 2.62658 R36 2.05034 0.00000 -0.00001 0.00000 -0.00001 2.05033 R37 2.62702 0.00003 0.00007 0.00003 0.00009 2.62711 R38 2.54804 0.00003 0.00005 0.00004 0.00009 2.54813 R39 2.63083 0.00001 0.00000 0.00001 0.00002 2.63085 R40 2.04964 0.00000 0.00001 0.00000 0.00000 2.04964 R41 2.04926 -0.00004 -0.00008 0.00001 -0.00007 2.04919 R42 2.52773 -0.00012 -0.00023 0.00000 -0.00022 2.52750 R43 2.06166 -0.00004 -0.00007 -0.00002 -0.00009 2.06156 R44 2.84274 -0.00007 -0.00011 0.00000 -0.00011 2.84263 R45 2.05766 -0.00001 -0.00002 -0.00001 -0.00003 2.05763 R46 2.91202 0.00004 0.00008 0.00001 0.00009 2.91211 R47 2.70529 0.00020 0.00035 0.00003 0.00038 2.70566 R48 2.08539 0.00001 0.00002 -0.00003 -0.00001 2.08538 R49 2.89677 -0.00003 -0.00009 -0.00001 -0.00011 2.89666 R50 2.07131 0.00002 0.00005 -0.00002 0.00004 2.07134 R51 2.07389 -0.00002 -0.00005 0.00000 -0.00005 2.07384 R52 2.91161 -0.00005 -0.00004 0.00010 0.00007 2.91168 R53 2.67634 -0.00007 -0.00014 -0.00016 -0.00030 2.67605 R54 2.09049 0.00001 0.00004 -0.00006 -0.00002 2.09047 R55 2.85756 0.00006 0.00012 0.00000 0.00012 2.85767 R56 2.07639 0.00000 -0.00001 0.00003 0.00001 2.07640 R57 2.07001 0.00002 0.00004 -0.00006 -0.00002 2.06999 R58 2.54758 0.00008 0.00011 0.00004 0.00015 2.54773 R59 2.30150 0.00002 0.00001 0.00009 0.00010 2.30160 R60 1.84575 0.00008 0.00010 0.00001 0.00011 1.84586 R61 1.84292 -0.00003 -0.00004 -0.00002 -0.00006 1.84286 R62 1.83289 -0.00002 -0.00008 0.00004 -0.00004 1.83285 A1 1.93947 0.00007 0.00014 0.00018 0.00032 1.93979 A2 1.93724 -0.00003 0.00079 -0.00016 0.00063 1.93787 A3 1.87977 0.00000 0.00070 -0.00008 0.00062 1.88039 A4 1.92304 -0.00009 -0.00154 -0.00006 -0.00160 1.92144 A5 1.89247 0.00000 -0.00001 0.00016 0.00015 1.89262 A6 1.89009 0.00005 -0.00005 -0.00003 -0.00007 1.89002 A7 1.94327 0.00000 -0.00011 0.00009 -0.00001 1.94326 A8 1.93045 -0.00001 0.00012 0.00007 0.00019 1.93063 A9 1.92144 0.00001 -0.00004 -0.00012 -0.00016 1.92127 A10 1.88711 0.00000 -0.00012 0.00007 -0.00006 1.88706 A11 1.88546 -0.00001 -0.00004 -0.00005 -0.00009 1.88537 A12 1.89469 0.00000 0.00020 -0.00006 0.00014 1.89483 A13 1.94818 0.00000 0.00003 0.00001 0.00005 1.94823 A14 1.92557 -0.00005 -0.00009 0.00000 -0.00009 1.92549 A15 1.92609 -0.00002 -0.00048 0.00017 -0.00031 1.92578 A16 1.88600 0.00003 0.00012 0.00002 0.00014 1.88614 A17 1.88343 0.00002 0.00032 -0.00019 0.00012 1.88355 A18 1.89294 0.00003 0.00011 -0.00002 0.00010 1.89304 A19 2.14495 0.00027 0.00064 -0.00009 0.00055 2.14550 A20 2.00726 -0.00032 -0.00066 -0.00010 -0.00076 2.00651 A21 2.13097 0.00005 0.00001 0.00019 0.00021 2.13118 A22 2.01902 -0.00008 -0.00006 -0.00006 -0.00013 2.01889 A23 2.10118 0.00015 0.00021 0.00006 0.00027 2.10144 A24 2.16278 -0.00007 -0.00016 0.00000 -0.00016 2.16262 A25 2.11951 -0.00003 -0.00002 -0.00001 -0.00003 2.11948 A26 2.16680 0.00003 -0.00011 0.00009 -0.00002 2.16678 A27 1.99685 0.00000 0.00014 -0.00008 0.00006 1.99691 A28 2.05124 0.00009 0.00017 -0.00006 0.00011 2.05136 A29 2.19933 -0.00006 -0.00012 0.00001 -0.00011 2.19922 A30 2.04484 -0.00005 -0.00027 0.00021 -0.00006 2.04478 A31 2.03871 0.00011 0.00034 -0.00024 0.00010 2.03881 A32 2.04423 0.00003 0.00010 -0.00003 0.00007 2.04430 A33 2.06401 0.00011 -0.00015 -0.00036 -0.00050 2.06351 A34 2.07677 0.00000 -0.00028 -0.00017 -0.00045 2.07632 A35 2.03033 -0.00012 -0.00040 0.00023 -0.00018 2.03015 A36 1.88643 0.00001 0.00027 -0.00006 0.00021 1.88665 A37 1.89005 -0.00001 -0.00012 -0.00004 -0.00016 1.88989 A38 1.95452 -0.00001 -0.00029 0.00018 -0.00010 1.95441 A39 1.92163 0.00001 0.00005 0.00006 0.00011 1.92173 A40 1.89585 0.00000 0.00004 -0.00006 -0.00003 1.89582 A41 1.91522 0.00000 0.00005 -0.00007 -0.00002 1.91520 A42 1.80396 0.00009 0.00014 -0.00001 0.00013 1.80409 A43 1.91920 -0.00002 0.00000 0.00001 0.00001 1.91921 A44 1.82798 -0.00007 -0.00025 0.00030 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-1.20472 D121 2.95556 0.00000 -0.00145 0.00146 0.00001 2.95557 D122 0.89036 0.00001 -0.00157 0.00161 0.00004 0.89040 D123 2.96053 0.00000 -0.00184 0.00126 -0.00058 2.95995 D124 0.83743 -0.00001 -0.00163 0.00126 -0.00037 0.83706 D125 -1.22777 0.00000 -0.00175 0.00140 -0.00034 -1.22811 D126 0.94923 -0.00001 -0.00200 0.00127 -0.00073 0.94850 D127 -1.17387 -0.00001 -0.00178 0.00126 -0.00052 -1.17439 D128 3.04412 0.00000 -0.00191 0.00141 -0.00050 3.04362 D129 -3.13832 0.00002 0.00034 0.00011 0.00045 -3.13788 D130 -1.06364 0.00002 0.00013 0.00027 0.00040 -1.06323 D131 1.00042 0.00001 0.00007 0.00025 0.00032 1.00075 D132 -1.05722 0.00002 0.00022 0.00006 0.00028 -1.05694 D133 1.01747 0.00003 0.00001 0.00022 0.00023 1.01770 D134 3.08153 0.00001 -0.00005 0.00020 0.00015 3.08168 D135 1.03521 -0.00001 -0.00010 0.00027 0.00017 1.03538 D136 3.10990 -0.00001 -0.00031 0.00043 0.00012 3.11002 D137 -1.10923 -0.00002 -0.00037 0.00042 0.00005 -1.10918 D138 -3.12597 -0.00003 -0.00073 0.00156 0.00083 -3.12513 D139 1.01236 0.00005 -0.00017 0.00137 0.00120 1.01356 D140 -1.06276 0.00004 -0.00002 0.00111 0.00109 -1.06167 D141 -2.81530 -0.00001 0.00189 0.00000 0.00189 -2.81341 D142 0.33620 0.00003 0.00274 -0.00003 0.00271 0.33892 D143 1.37769 -0.00001 0.00225 -0.00033 0.00191 1.37960 D144 -1.75399 0.00003 0.00309 -0.00035 0.00274 -1.75125 D145 -0.63305 -0.00002 0.00200 -0.00013 0.00188 -0.63118 D146 2.51845 0.00003 0.00285 -0.00015 0.00270 2.52115 D147 -3.10868 0.00003 0.00094 0.00091 0.00184 -3.10684 D148 0.02338 -0.00001 0.00012 0.00093 0.00105 0.02443 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.031863 0.001800 NO RMS Displacement 0.006344 0.001200 NO Predicted change in Energy=-4.471454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.167590 -3.209946 -0.394480 2 6 0 -0.323728 -4.168159 0.799912 3 1 0 -0.036970 -3.683592 1.740081 4 1 0 -1.360983 -4.502760 0.892214 5 1 0 0.315701 -5.047566 0.662888 6 6 0 -0.516380 -3.913447 -1.720924 7 1 0 -0.357017 -3.254038 -2.582048 8 1 0 0.107764 -4.804304 -1.854881 9 1 0 -1.566591 -4.222407 -1.723079 10 6 0 -1.032668 -1.970184 -0.216932 11 6 0 -0.517041 -0.657455 -0.289663 12 6 0 -1.456347 0.384020 -0.080311 13 7 0 -2.738368 0.121326 0.210021 14 6 0 -3.119255 -1.159502 0.221406 15 7 0 -2.329749 -2.214045 0.014060 16 7 0 -4.465176 -1.424350 0.511449 17 6 0 -4.881383 -2.827947 0.664056 18 1 0 -4.227188 -3.297289 1.400362 19 1 0 -5.911063 -2.842372 1.015436 20 1 0 -4.803967 -3.382878 -0.276507 21 16 0 -5.681543 -0.316322 -0.050818 22 6 0 -5.576471 1.045446 1.119540 23 1 0 -6.358177 1.752205 0.830255 24 1 0 -5.764769 0.653160 2.120049 25 1 0 -4.585429 1.487613 1.034945 26 8 0 -5.335118 0.170089 -1.384873 27 8 0 -6.951958 -1.009210 0.179297 28 6 0 -1.125379 1.836591 -0.150877 29 6 0 -1.598438 2.698807 0.850021 30 6 0 -1.349283 4.068406 0.796775 31 6 0 -0.636136 4.572200 -0.284664 32 6 0 -0.166318 3.751064 -1.303330 33 6 0 -0.409233 2.382387 -1.226548 34 1 0 -0.046583 1.735762 -2.017907 35 1 0 0.379479 4.184686 -2.134287 36 9 0 -0.394867 5.897300 -0.348874 37 1 0 -1.697951 4.742576 1.572100 38 1 0 -2.158165 2.285794 1.683236 39 6 0 0.926179 -0.431183 -0.541653 40 6 0 1.744402 0.323043 0.200337 41 6 0 3.210687 0.504029 -0.082575 42 6 0 4.058933 -0.039103 1.083717 43 6 0 5.578713 0.020581 0.893123 44 6 0 6.081057 -0.956076 -0.187541 45 6 0 7.581597 -0.893242 -0.364250 46 8 0 7.983025 -1.414533 -1.541004 47 1 0 8.958246 -1.360333 -1.551877 48 8 0 8.370055 -0.441480 0.446710 49 1 0 5.827858 -1.982074 0.113372 50 1 0 5.607091 -0.784640 -1.160091 51 8 0 6.155066 -0.283353 2.150416 52 1 0 7.119928 -0.227330 2.020354 53 1 0 5.870942 1.043451 0.589684 54 1 0 3.822550 0.538391 1.984869 55 1 0 3.774772 -1.079823 1.284977 56 8 0 3.407733 1.908782 -0.277053 57 1 0 4.359836 2.073640 -0.360935 58 1 0 3.457873 -0.043080 -1.008514 59 1 0 1.369683 0.862201 1.068953 60 1 0 1.348965 -0.949350 -1.403563 61 1 0 0.879778 -2.895050 -0.434626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1688009 0.0544862 0.0438090 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4097437332 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000318 0.000054 0.000045 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634611 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026157 0.000015065 -0.000003449 2 6 -0.000018544 0.000000437 0.000031010 3 1 0.000000273 0.000006308 -0.000004495 4 1 -0.000002973 -0.000001439 -0.000011852 5 1 0.000007949 0.000000122 0.000002633 6 6 -0.000028104 0.000020605 0.000010030 7 1 0.000010618 -0.000027743 0.000009905 8 1 0.000005531 0.000005740 -0.000001019 9 1 0.000003941 -0.000010429 -0.000003261 10 6 0.000050442 -0.000101395 -0.000062067 11 6 0.000067819 0.000036930 0.000066722 12 6 0.000135223 0.000023504 0.000036003 13 7 -0.000068329 -0.000022307 0.000017076 14 6 -0.000010644 -0.000036785 -0.000094756 15 7 -0.000024004 0.000078630 -0.000006649 16 7 0.000015313 0.000021319 0.000005989 17 6 0.000017516 0.000023189 0.000023439 18 1 0.000007134 0.000005355 0.000000400 19 1 0.000023428 0.000012542 0.000009830 20 1 0.000011312 -0.000001651 -0.000019469 21 16 0.000159086 0.000013112 0.000142011 22 6 -0.000014006 -0.000030171 -0.000000560 23 1 -0.000005851 -0.000001435 0.000000011 24 1 0.000006394 -0.000002018 -0.000005560 25 1 -0.000000338 -0.000001753 -0.000007982 26 8 -0.000084227 0.000064304 -0.000042293 27 8 -0.000076864 -0.000067083 -0.000091143 28 6 -0.000074554 0.000010076 0.000037621 29 6 0.000024823 0.000007219 -0.000022425 30 6 0.000005304 -0.000007221 0.000022811 31 6 -0.000006319 -0.000019698 -0.000023776 32 6 0.000004318 -0.000001763 0.000016975 33 6 0.000013784 -0.000017253 -0.000013806 34 1 -0.000005159 -0.000003460 0.000005800 35 1 0.000005076 0.000001962 -0.000007097 36 9 -0.000004332 0.000005709 0.000014927 37 1 0.000000636 -0.000000844 -0.000002615 38 1 0.000002681 0.000003084 -0.000001889 39 6 -0.000086512 0.000015563 -0.000013625 40 6 -0.000008172 -0.000002930 -0.000063298 41 6 0.000002486 -0.000031755 0.000029590 42 6 -0.000021938 0.000001857 0.000028676 43 6 0.000003097 0.000065038 0.000038772 44 6 0.000034465 0.000009552 -0.000018283 45 6 0.000028188 -0.000043233 -0.000041305 46 8 0.000012199 -0.000031810 0.000021376 47 1 -0.000015760 0.000012611 -0.000022709 48 8 -0.000030005 0.000047660 0.000047877 49 1 0.000013411 0.000000062 -0.000010159 50 1 -0.000011722 0.000022896 0.000007770 51 8 0.000007548 -0.000063089 -0.000028517 52 1 -0.000008631 -0.000015571 0.000016061 53 1 -0.000021211 -0.000013321 -0.000010818 54 1 -0.000006763 -0.000001591 -0.000010665 55 1 0.000006765 -0.000001889 0.000003185 56 8 -0.000007343 0.000008286 -0.000022704 57 1 0.000013567 0.000013297 0.000005250 58 1 0.000012491 0.000017618 0.000007487 59 1 0.000001907 -0.000005397 0.000013441 60 1 -0.000008670 -0.000002723 0.000007793 61 1 -0.000037595 -0.000001896 -0.000012224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159086 RMS 0.000034212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130152 RMS 0.000024257 Search for a local minimum. Step number 79 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 59 58 60 63 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 DE= -3.54D-06 DEPred=-4.47D-06 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 1.4142D-01 1.0573D-01 Trust test= 7.92D-01 RLast= 3.52D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 0 0 1 1 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 ITU= 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00031 0.00134 0.00189 0.00240 Eigenvalues --- 0.00253 0.00269 0.00275 0.00365 0.00438 Eigenvalues --- 0.00479 0.00496 0.00559 0.00640 0.00903 Eigenvalues --- 0.01092 0.01241 0.01377 0.01474 0.01540 Eigenvalues --- 0.01611 0.01667 0.01763 0.01764 0.01766 Eigenvalues --- 0.01769 0.01796 0.01803 0.01886 0.01950 Eigenvalues --- 0.02079 0.02179 0.02478 0.02751 0.03157 Eigenvalues --- 0.03223 0.03270 0.03697 0.04146 0.04280 Eigenvalues --- 0.04341 0.04484 0.04654 0.04740 0.05028 Eigenvalues --- 0.05091 0.05157 0.05211 0.05396 0.05428 Eigenvalues --- 0.05496 0.05588 0.05623 0.06125 0.06419 Eigenvalues --- 0.07030 0.07252 0.07420 0.07884 0.08799 Eigenvalues --- 0.09029 0.09248 0.09796 0.10335 0.12299 Eigenvalues --- 0.12833 0.13901 0.14664 0.15071 0.15245 Eigenvalues --- 0.15583 0.15688 0.15761 0.15901 0.15928 Eigenvalues --- 0.15982 0.15998 0.16002 0.16008 0.16018 Eigenvalues --- 0.16035 0.16103 0.16110 0.16215 0.16419 Eigenvalues --- 0.16705 0.16943 0.17346 0.17469 0.17858 Eigenvalues --- 0.17994 0.18170 0.18559 0.19208 0.20124 Eigenvalues --- 0.20750 0.21653 0.21765 0.22296 0.22994 Eigenvalues --- 0.23348 0.23635 0.23894 0.24055 0.24335 Eigenvalues --- 0.24789 0.25049 0.25416 0.25745 0.25856 Eigenvalues --- 0.26136 0.26388 0.26808 0.26950 0.27138 Eigenvalues --- 0.27902 0.28291 0.28435 0.28512 0.28748 Eigenvalues --- 0.28924 0.29054 0.29580 0.30278 0.31823 Eigenvalues --- 0.31959 0.32260 0.33043 0.33802 0.34251 Eigenvalues --- 0.34485 0.34517 0.34654 0.34699 0.34735 Eigenvalues --- 0.34749 0.34780 0.34789 0.34806 0.34807 Eigenvalues --- 0.34813 0.34814 0.34814 0.34817 0.34824 Eigenvalues --- 0.34832 0.34837 0.34867 0.34884 0.34929 Eigenvalues --- 0.34975 0.35173 0.35239 0.35366 0.36377 Eigenvalues --- 0.37535 0.38299 0.38679 0.39654 0.39841 Eigenvalues --- 0.40320 0.40685 0.41022 0.41684 0.42015 Eigenvalues --- 0.42530 0.43067 0.43790 0.44326 0.46022 Eigenvalues --- 0.46697 0.50629 0.52007 0.56862 0.62397 Eigenvalues --- 0.69502 0.81585 Eigenvalue 1 is 2.70D-07 Eigenvector: D21 D19 D23 D22 D20 1 0.43426 0.42772 0.40429 0.38732 0.38078 D24 D118 D119 D117 D103 1 0.35735 0.06207 0.06102 0.06088 0.04147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 RFO step: Lambda=-3.63053256D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.15627 0.02782 0.02005 0.79587 Iteration 1 RMS(Cart)= 0.00504615 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90866 0.00000 0.00008 0.00008 0.00016 2.90882 R2 2.91289 0.00000 0.00007 -0.00022 -0.00015 2.91274 R3 2.87642 0.00007 0.00026 -0.00006 0.00019 2.87661 R4 2.06815 0.00003 0.00007 0.00002 0.00010 2.06825 R5 2.07091 0.00000 -0.00001 0.00002 0.00001 2.07092 R6 2.06696 -0.00001 -0.00004 0.00008 0.00004 2.06701 R7 2.07096 0.00000 -0.00001 -0.00001 -0.00002 2.07094 R8 2.07160 -0.00003 -0.00015 0.00007 -0.00009 2.07151 R9 2.07106 -0.00001 -0.00001 0.00000 -0.00001 2.07105 R10 2.06871 -0.00001 -0.00005 -0.00004 -0.00008 2.06863 R11 2.66874 -0.00003 0.00001 -0.00003 -0.00002 2.66872 R12 2.53198 0.00007 0.00016 0.00002 0.00018 2.53216 R13 2.67968 0.00000 0.00002 0.00007 0.00009 2.67977 R14 2.80138 0.00007 0.00016 -0.00001 0.00014 2.80152 R15 2.53314 -0.00012 -0.00020 0.00001 -0.00019 2.53295 R16 2.81847 -0.00004 -0.00008 -0.00003 -0.00011 2.81836 R17 2.52526 -0.00008 -0.00015 -0.00002 -0.00017 2.52509 R18 2.52006 0.00004 0.00005 -0.00004 0.00001 2.52006 R19 2.64951 0.00006 0.00014 -0.00013 0.00000 2.64952 R20 2.78156 0.00001 0.00005 -0.00006 -0.00001 2.78155 R21 3.28585 -0.00003 -0.00002 0.00010 0.00008 3.28593 R22 2.06179 0.00000 0.00001 0.00003 0.00003 2.06183 R23 2.05617 0.00003 0.00006 -0.00004 0.00002 2.05619 R24 2.06888 -0.00002 -0.00005 0.00002 -0.00004 2.06885 R25 3.39898 0.00000 0.00001 0.00001 0.00002 3.39900 R26 2.76205 0.00011 0.00014 0.00011 0.00025 2.76230 R27 2.76895 -0.00013 -0.00026 0.00014 -0.00011 2.76884 R28 2.06513 0.00000 -0.00001 0.00001 0.00000 2.06514 R29 2.06176 0.00000 0.00001 0.00000 0.00001 2.06177 R30 2.05697 0.00001 -0.00002 0.00001 -0.00001 2.05696 R31 2.65168 0.00003 0.00005 0.00006 0.00011 2.65179 R32 2.65089 -0.00002 -0.00002 -0.00004 -0.00006 2.65084 R33 2.63257 -0.00002 -0.00006 0.00000 -0.00006 2.63251 R34 2.05113 0.00000 -0.00001 0.00001 0.00000 2.05113 R35 2.62658 0.00000 0.00001 0.00001 0.00002 2.62661 R36 2.05033 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62711 0.00000 -0.00003 0.00001 -0.00002 2.62709 R38 2.54813 -0.00001 -0.00003 0.00001 -0.00002 2.54811 R39 2.63085 -0.00001 -0.00001 -0.00002 -0.00002 2.63082 R40 2.04964 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04919 0.00001 -0.00001 0.00002 0.00001 2.04920 R42 2.52750 0.00004 -0.00001 0.00017 0.00016 2.52766 R43 2.06156 0.00001 0.00002 -0.00005 -0.00003 2.06154 R44 2.84263 -0.00003 0.00001 -0.00007 -0.00006 2.84257 R45 2.05763 0.00000 0.00002 -0.00004 -0.00002 2.05761 R46 2.91211 0.00001 -0.00001 0.00003 0.00002 2.91214 R47 2.70566 0.00003 -0.00003 0.00011 0.00008 2.70574 R48 2.08538 0.00000 0.00003 -0.00003 0.00000 2.08538 R49 2.89666 0.00000 0.00002 0.00001 0.00003 2.89668 R50 2.07134 0.00000 0.00002 -0.00001 0.00001 2.07135 R51 2.07384 0.00000 0.00000 -0.00001 -0.00001 2.07383 R52 2.91168 -0.00005 -0.00009 -0.00004 -0.00014 2.91154 R53 2.67605 0.00008 0.00014 0.00000 0.00014 2.67618 R54 2.09047 0.00001 0.00005 0.00004 0.00009 2.09056 R55 2.85767 0.00001 0.00000 0.00005 0.00005 2.85772 R56 2.07640 -0.00001 -0.00002 0.00000 -0.00002 2.07638 R57 2.06999 0.00003 0.00005 -0.00001 0.00004 2.07004 R58 2.54773 -0.00001 -0.00004 0.00004 0.00000 2.54773 R59 2.30160 -0.00007 -0.00007 0.00000 -0.00007 2.30153 R60 1.84586 0.00002 -0.00001 0.00005 0.00005 1.84590 R61 1.84286 0.00000 0.00001 0.00000 0.00001 1.84287 R62 1.83285 -0.00002 -0.00004 0.00003 -0.00001 1.83284 A1 1.93979 -0.00002 -0.00013 0.00003 -0.00011 1.93968 A2 1.93787 0.00000 -0.00006 -0.00033 -0.00039 1.93748 A3 1.88039 0.00001 0.00004 -0.00008 -0.00004 1.88035 A4 1.92144 0.00002 0.00020 0.00019 0.00039 1.92183 A5 1.89262 -0.00001 -0.00012 0.00000 -0.00012 1.89250 A6 1.89002 0.00000 0.00007 0.00020 0.00028 1.89029 A7 1.94326 -0.00001 -0.00007 -0.00001 -0.00008 1.94319 A8 1.93063 0.00000 -0.00010 -0.00004 -0.00015 1.93049 A9 1.92127 0.00001 0.00013 0.00009 0.00022 1.92149 A10 1.88706 0.00000 -0.00003 0.00001 -0.00002 1.88703 A11 1.88537 0.00000 0.00004 -0.00003 0.00001 1.88538 A12 1.89483 0.00000 0.00004 -0.00002 0.00002 1.89484 A13 1.94823 -0.00001 -0.00005 -0.00004 -0.00009 1.94814 A14 1.92549 0.00000 -0.00002 -0.00011 -0.00012 1.92536 A15 1.92578 -0.00001 -0.00011 0.00011 0.00001 1.92579 A16 1.88614 0.00000 -0.00002 0.00003 0.00001 1.88615 A17 1.88355 0.00001 0.00016 -0.00001 0.00015 1.88371 A18 1.89304 0.00000 0.00004 0.00002 0.00005 1.89309 A19 2.14550 0.00000 0.00015 -0.00009 0.00006 2.14556 A20 2.00651 0.00005 0.00002 0.00002 0.00004 2.00654 A21 2.13118 -0.00005 -0.00018 0.00007 -0.00010 2.13108 A22 2.01889 0.00002 0.00006 -0.00002 0.00004 2.01893 A23 2.10144 0.00002 0.00001 -0.00003 -0.00002 2.10143 A24 2.16262 -0.00003 -0.00007 0.00005 -0.00001 2.16261 A25 2.11948 0.00002 0.00002 -0.00006 -0.00004 2.11944 A26 2.16678 -0.00004 -0.00010 0.00010 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0.00000 -0.00133 0.00033 -0.00100 2.95457 D122 0.89040 -0.00001 -0.00146 0.00036 -0.00110 0.88930 D123 2.95995 0.00000 -0.00117 0.00036 -0.00081 2.95913 D124 0.83706 0.00000 -0.00117 0.00041 -0.00076 0.83630 D125 -1.22811 -0.00001 -0.00130 0.00044 -0.00086 -1.22897 D126 0.94850 0.00000 -0.00117 0.00032 -0.00084 0.94765 D127 -1.17439 0.00001 -0.00116 0.00037 -0.00079 -1.17519 D128 3.04362 0.00000 -0.00130 0.00040 -0.00090 3.04273 D129 -3.13788 0.00000 -0.00010 0.00004 -0.00007 -3.13794 D130 -1.06323 0.00000 -0.00025 0.00008 -0.00017 -1.06341 D131 1.00075 0.00000 -0.00024 0.00003 -0.00020 1.00055 D132 -1.05694 0.00001 -0.00006 0.00000 -0.00006 -1.05700 D133 1.01770 0.00001 -0.00020 0.00004 -0.00017 1.01754 D134 3.08168 0.00000 -0.00019 0.00000 -0.00020 3.08149 D135 1.03538 -0.00001 -0.00024 -0.00008 -0.00032 1.03506 D136 3.11002 -0.00001 -0.00038 -0.00004 -0.00043 3.10960 D137 -1.10918 -0.00001 -0.00037 -0.00008 -0.00046 -1.10964 D138 -3.12513 -0.00003 -0.00134 0.00035 -0.00098 -3.12612 D139 1.01356 -0.00001 -0.00117 0.00025 -0.00092 1.01265 D140 -1.06167 0.00000 -0.00094 0.00035 -0.00059 -1.06227 D141 -2.81341 -0.00001 0.00006 -0.00011 -0.00005 -2.81346 D142 0.33892 -0.00001 0.00008 -0.00016 -0.00008 0.33884 D143 1.37960 0.00001 0.00034 -0.00017 0.00018 1.37978 D144 -1.75125 0.00000 0.00037 -0.00022 0.00015 -1.75111 D145 -0.63118 0.00000 0.00016 -0.00007 0.00009 -0.63108 D146 2.52115 0.00000 0.00019 -0.00013 0.00006 2.52121 D147 -3.10684 -0.00002 -0.00073 -0.00052 -0.00125 -3.10809 D148 0.02443 -0.00002 -0.00076 -0.00046 -0.00122 0.02321 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.026477 0.001800 NO RMS Displacement 0.005048 0.001200 NO Predicted change in Energy=-7.173370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166788 -3.210597 -0.395908 2 6 0 -0.318260 -4.166221 0.801267 3 1 0 -0.028468 -3.679291 1.739285 4 1 0 -1.355106 -4.500936 0.897925 5 1 0 0.320994 -5.045732 0.664176 6 6 0 -0.519926 -3.917380 -1.719363 7 1 0 -0.363269 -3.260122 -2.582566 8 1 0 0.103843 -4.808533 -1.853032 9 1 0 -1.570090 -4.226349 -1.717280 10 6 0 -1.031925 -1.970877 -0.217490 11 6 0 -0.516450 -0.658071 -0.289664 12 6 0 -1.455895 0.383284 -0.080030 13 7 0 -2.737764 0.120351 0.210298 14 6 0 -3.118535 -1.160421 0.221458 15 7 0 -2.329165 -2.214858 0.013041 16 7 0 -4.464371 -1.425253 0.511928 17 6 0 -4.880795 -2.828793 0.664410 18 1 0 -4.226743 -3.298335 1.400743 19 1 0 -5.910512 -2.843096 1.015711 20 1 0 -4.803354 -3.383607 -0.276199 21 16 0 -5.680923 -0.316654 -0.048942 22 6 0 -5.574026 1.044861 1.121562 23 1 0 -6.355785 1.751982 0.833296 24 1 0 -5.761353 0.652484 2.122220 25 1 0 -4.582930 1.486687 1.035893 26 8 0 -5.335598 0.169868 -1.383388 27 8 0 -6.951288 -1.009100 0.182389 28 6 0 -1.125360 1.835855 -0.151389 29 6 0 -1.599766 2.698563 0.848524 30 6 0 -1.351183 4.068207 0.794633 31 6 0 -0.637266 4.571608 -0.286498 32 6 0 -0.166338 3.750033 -1.304284 33 6 0 -0.408684 2.381306 -1.226843 34 1 0 -0.045095 1.734356 -2.017512 35 1 0 0.379843 4.183417 -2.135115 36 9 0 -0.396987 5.896829 -0.351656 37 1 0 -1.700908 4.742757 1.569154 38 1 0 -2.160036 2.285852 1.681521 39 6 0 0.926729 -0.431536 -0.542103 40 6 0 1.744558 0.324617 0.198509 41 6 0 3.210594 0.506168 -0.085160 42 6 0 4.059564 -0.030164 1.083766 43 6 0 5.579210 0.026763 0.891173 44 6 0 6.079487 -0.958483 -0.182527 45 6 0 7.579909 -0.898284 -0.361375 46 8 0 7.979590 -1.428925 -1.534540 47 1 0 8.954803 -1.374597 -1.547431 48 8 0 8.369673 -0.440993 0.445147 49 1 0 5.825756 -1.981863 0.126698 50 1 0 5.604518 -0.794201 -1.155848 51 8 0 6.156708 -0.268193 2.150162 52 1 0 7.121493 -0.214860 2.018366 53 1 0 5.872371 1.046972 0.579606 54 1 0 3.824649 0.553649 1.981229 55 1 0 3.774608 -1.069219 1.292346 56 8 0 3.405739 1.910260 -0.286529 57 1 0 4.357817 2.076436 -0.367997 58 1 0 3.458302 -0.045023 -1.008534 59 1 0 1.369508 0.864929 1.066250 60 1 0 1.349784 -0.950916 -1.403133 61 1 0 0.880390 -2.895495 -0.440575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687695 0.0545017 0.0438140 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5010366734 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 -0.000047 -0.000052 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634636 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001966 -0.000019130 -0.000001565 2 6 0.000019323 0.000014196 -0.000000986 3 1 -0.000000183 -0.000002137 0.000000148 4 1 -0.000006582 -0.000003725 -0.000011202 5 1 -0.000001643 0.000008227 0.000002970 6 6 -0.000018965 0.000008267 0.000011978 7 1 0.000003260 -0.000001297 0.000002200 8 1 -0.000000717 0.000007180 0.000000147 9 1 0.000004182 0.000005426 0.000008148 10 6 -0.000005986 0.000011803 -0.000037525 11 6 -0.000002611 -0.000009963 0.000038548 12 6 0.000017517 0.000053390 0.000016192 13 7 -0.000018907 -0.000031469 -0.000039676 14 6 -0.000030164 -0.000010904 0.000003961 15 7 -0.000019711 -0.000040049 -0.000017928 16 7 0.000020441 0.000016601 0.000014538 17 6 0.000008627 0.000015696 0.000011266 18 1 0.000004345 0.000009258 -0.000001643 19 1 0.000018958 0.000009126 0.000005566 20 1 0.000004944 0.000003020 -0.000010572 21 16 0.000012085 0.000052897 0.000023916 22 6 0.000001300 -0.000008562 -0.000005941 23 1 -0.000004733 0.000001245 0.000005516 24 1 0.000002308 -0.000002135 -0.000003247 25 1 0.000003572 -0.000000964 0.000001830 26 8 0.000025817 -0.000028859 0.000019342 27 8 -0.000043087 -0.000037889 -0.000038566 28 6 0.000019319 0.000004576 0.000018236 29 6 -0.000007109 -0.000014910 -0.000012212 30 6 0.000002328 -0.000005507 -0.000003511 31 6 0.000012927 0.000030324 0.000000887 32 6 -0.000001098 -0.000002592 -0.000000026 33 6 -0.000016430 -0.000009394 -0.000013738 34 1 0.000007360 -0.000001335 -0.000004286 35 1 0.000002734 -0.000000742 -0.000001488 36 9 -0.000006760 -0.000018188 0.000001203 37 1 0.000000442 -0.000001037 -0.000000044 38 1 -0.000001707 -0.000000064 -0.000002129 39 6 0.000007664 -0.000028634 -0.000060485 40 6 -0.000015786 0.000016425 0.000034387 41 6 0.000015899 -0.000001080 0.000017850 42 6 -0.000019693 0.000013108 0.000002161 43 6 0.000009082 0.000021148 -0.000009214 44 6 0.000005513 0.000006055 0.000011675 45 6 -0.000004745 0.000011151 0.000006883 46 8 0.000001839 -0.000007059 -0.000012749 47 1 0.000000956 0.000002965 0.000012425 48 8 0.000002538 0.000003590 0.000004148 49 1 0.000000416 -0.000001284 -0.000000792 50 1 -0.000003515 0.000003649 -0.000001075 51 8 -0.000000788 -0.000018844 -0.000007436 52 1 -0.000001909 -0.000015372 0.000001659 53 1 0.000001395 0.000006528 0.000006751 54 1 -0.000000876 -0.000001740 0.000003542 55 1 -0.000003073 0.000000153 0.000004627 56 8 -0.000012954 -0.000016545 -0.000004305 57 1 -0.000002600 -0.000003920 -0.000002446 58 1 -0.000003272 -0.000002834 -0.000004865 59 1 0.000002494 0.000000252 0.000000908 60 1 0.000002272 0.000005220 -0.000000520 61 1 0.000015713 0.000006685 0.000016570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060485 RMS 0.000015035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000076048 RMS 0.000012652 Search for a local minimum. Step number 80 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 DE= -2.47D-07 DEPred=-7.17D-07 R= 3.45D-01 Trust test= 3.45D-01 RLast= 1.94D-02 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 0 -1 0 0 0 1 1 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 0 ITU= 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00096 0.00104 0.00176 0.00218 Eigenvalues --- 0.00255 0.00271 0.00286 0.00317 0.00466 Eigenvalues --- 0.00494 0.00497 0.00536 0.00631 0.00763 Eigenvalues --- 0.00971 0.01324 0.01367 0.01471 0.01583 Eigenvalues --- 0.01617 0.01668 0.01763 0.01764 0.01766 Eigenvalues --- 0.01770 0.01794 0.01829 0.01850 0.01976 Eigenvalues --- 0.02028 0.02166 0.02392 0.02632 0.02874 Eigenvalues --- 0.03204 0.03311 0.03703 0.04202 0.04300 Eigenvalues --- 0.04354 0.04560 0.04680 0.04915 0.04963 Eigenvalues --- 0.05133 0.05208 0.05268 0.05404 0.05435 Eigenvalues --- 0.05494 0.05566 0.05639 0.06142 0.06417 Eigenvalues --- 0.07032 0.07289 0.07439 0.08066 0.08687 Eigenvalues --- 0.09010 0.09180 0.09712 0.11095 0.12238 Eigenvalues --- 0.12719 0.13645 0.14308 0.15177 0.15316 Eigenvalues --- 0.15698 0.15733 0.15758 0.15907 0.15933 Eigenvalues --- 0.15979 0.15992 0.16001 0.16008 0.16014 Eigenvalues --- 0.16055 0.16072 0.16141 0.16297 0.16447 Eigenvalues --- 0.16570 0.17023 0.17324 0.17651 0.17846 Eigenvalues --- 0.18156 0.18435 0.19172 0.19677 0.20563 Eigenvalues --- 0.20995 0.21955 0.22169 0.22654 0.22998 Eigenvalues --- 0.23234 0.23941 0.24205 0.24389 0.24753 Eigenvalues --- 0.24993 0.25163 0.25370 0.25465 0.25896 Eigenvalues --- 0.26191 0.26354 0.26933 0.27010 0.27791 Eigenvalues --- 0.27849 0.28334 0.28456 0.28587 0.28902 Eigenvalues --- 0.29228 0.29371 0.30108 0.30691 0.31751 Eigenvalues --- 0.31999 0.32367 0.33039 0.33744 0.34329 Eigenvalues --- 0.34441 0.34508 0.34605 0.34689 0.34725 Eigenvalues --- 0.34774 0.34796 0.34801 0.34805 0.34808 Eigenvalues --- 0.34810 0.34813 0.34815 0.34823 0.34828 Eigenvalues --- 0.34829 0.34851 0.34863 0.34877 0.34928 Eigenvalues --- 0.34966 0.35055 0.35247 0.35837 0.36322 Eigenvalues --- 0.38127 0.38390 0.39049 0.39758 0.39852 Eigenvalues --- 0.40079 0.40940 0.41251 0.41710 0.41853 Eigenvalues --- 0.42260 0.42596 0.43589 0.45370 0.47801 Eigenvalues --- 0.49191 0.51640 0.54714 0.59254 0.67134 Eigenvalues --- 0.79409 0.97657 Eigenvalue 1 is 1.70D-07 Eigenvector: D19 D21 D23 D20 D22 1 -0.42674 -0.42455 -0.40240 -0.37201 -0.36982 D24 D36 D35 D38 D37 1 -0.34767 0.08287 0.07757 0.07106 0.06576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-1.01390930D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36898 0.06161 0.04222 0.01407 0.51312 Iteration 1 RMS(Cart)= 0.00255512 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90882 -0.00001 -0.00003 -0.00009 -0.00013 2.90869 R2 2.91274 0.00003 0.00012 0.00021 0.00034 2.91308 R3 2.87661 0.00000 0.00005 0.00004 0.00009 2.87670 R4 2.06825 -0.00002 -0.00001 0.00002 0.00001 2.06826 R5 2.07092 0.00000 -0.00001 0.00000 -0.00001 2.07091 R6 2.06701 -0.00001 -0.00005 -0.00012 -0.00017 2.06683 R7 2.07094 0.00000 0.00000 0.00003 0.00004 2.07097 R8 2.07151 0.00000 -0.00005 -0.00011 -0.00016 2.07135 R9 2.07105 0.00000 0.00000 -0.00003 -0.00003 2.07102 R10 2.06863 0.00001 0.00002 -0.00004 -0.00002 2.06861 R11 2.66872 -0.00001 0.00003 -0.00007 -0.00004 2.66868 R12 2.53216 -0.00002 -0.00001 0.00009 0.00008 2.53224 R13 2.67977 0.00002 -0.00005 0.00009 0.00004 2.67981 R14 2.80152 0.00002 0.00000 0.00013 0.00013 2.80165 R15 2.53295 -0.00003 -0.00002 -0.00054 -0.00055 2.53239 R16 2.81836 0.00001 0.00002 -0.00003 -0.00002 2.81834 R17 2.52509 0.00002 0.00000 -0.00009 -0.00008 2.52501 R18 2.52006 0.00000 0.00004 -0.00010 -0.00007 2.52000 R19 2.64952 0.00006 0.00007 0.00028 0.00035 2.64987 R20 2.78155 0.00000 0.00004 -0.00002 0.00001 2.78156 R21 3.28593 -0.00003 -0.00006 -0.00016 -0.00023 3.28570 R22 2.06183 -0.00001 -0.00002 -0.00003 -0.00005 2.06178 R23 2.05619 0.00002 0.00003 0.00002 0.00005 2.05624 R24 2.06885 -0.00001 -0.00001 0.00006 0.00004 2.06889 R25 3.39900 0.00000 -0.00001 -0.00003 -0.00003 3.39897 R26 2.76230 -0.00004 -0.00005 -0.00005 -0.00010 2.76220 R27 2.76884 -0.00006 -0.00007 -0.00028 -0.00036 2.76848 R28 2.06514 0.00000 -0.00001 -0.00004 -0.00005 2.06509 R29 2.06177 0.00000 0.00000 0.00002 0.00002 2.06179 R30 2.05696 0.00000 -0.00001 0.00001 0.00000 2.05696 R31 2.65179 0.00000 -0.00003 0.00002 -0.00002 2.65177 R32 2.65084 0.00001 0.00002 0.00006 0.00008 2.65092 R33 2.63251 0.00000 0.00000 0.00001 0.00000 2.63251 R34 2.05113 0.00000 -0.00001 -0.00001 -0.00002 2.05111 R35 2.62661 0.00000 -0.00001 -0.00003 -0.00004 2.62657 R36 2.05034 0.00000 0.00000 -0.00001 -0.00001 2.05033 R37 2.62709 0.00000 -0.00001 0.00004 0.00003 2.62713 R38 2.54811 -0.00001 -0.00001 -0.00004 -0.00005 2.54806 R39 2.63082 0.00000 0.00001 -0.00006 -0.00005 2.63078 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04920 -0.00001 -0.00001 0.00001 0.00001 2.04920 R42 2.52766 -0.00004 -0.00010 0.00018 0.00007 2.52773 R43 2.06154 0.00000 0.00003 -0.00006 -0.00003 2.06151 R44 2.84257 0.00000 0.00005 -0.00010 -0.00005 2.84252 R45 2.05761 0.00000 0.00003 0.00000 0.00003 2.05764 R46 2.91214 -0.00002 -0.00002 -0.00016 -0.00018 2.91195 R47 2.70574 0.00000 -0.00008 -0.00003 -0.00011 2.70563 R48 2.08538 0.00000 0.00002 -0.00004 -0.00002 2.08536 R49 2.89668 -0.00002 0.00000 -0.00016 -0.00016 2.89653 R50 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R51 2.07383 0.00000 0.00001 0.00000 0.00001 2.07384 R52 2.91154 -0.00001 0.00002 -0.00012 -0.00010 2.91144 R53 2.67618 0.00003 0.00001 -0.00011 -0.00010 2.67609 R54 2.09056 0.00000 -0.00003 -0.00002 -0.00005 2.09051 R55 2.85772 -0.00001 -0.00004 0.00001 -0.00003 2.85770 R56 2.07638 0.00000 0.00000 -0.00002 -0.00002 2.07637 R57 2.07004 0.00000 0.00000 0.00006 0.00006 2.07010 R58 2.54773 -0.00001 -0.00003 0.00000 -0.00003 2.54770 R59 2.30153 0.00000 0.00000 -0.00015 -0.00015 2.30137 R60 1.84590 -0.00001 -0.00004 -0.00003 -0.00007 1.84583 R61 1.84287 0.00001 0.00000 -0.00005 -0.00004 1.84283 R62 1.83284 0.00000 -0.00002 0.00000 -0.00002 1.83282 A1 1.93968 0.00000 -0.00002 0.00001 -0.00002 1.93966 A2 1.93748 -0.00002 0.00016 -0.00042 -0.00025 1.93723 A3 1.88035 0.00000 0.00003 -0.00006 -0.00003 1.88031 A4 1.92183 0.00001 -0.00005 0.00030 0.00024 1.92208 A5 1.89250 0.00000 0.00000 0.00011 0.00011 1.89261 A6 1.89029 0.00000 -0.00012 0.00007 -0.00005 1.89024 A7 1.94319 0.00000 0.00001 0.00011 0.00012 1.94331 A8 1.93049 0.00000 0.00001 -0.00025 -0.00024 1.93025 A9 1.92149 -0.00001 -0.00005 0.00022 0.00017 1.92166 A10 1.88703 0.00000 0.00000 -0.00004 -0.00005 1.88699 A11 1.88538 0.00000 0.00002 0.00006 0.00008 1.88546 A12 1.89484 0.00000 0.00001 -0.00009 -0.00009 1.89476 A13 1.94814 0.00000 0.00002 -0.00011 -0.00009 1.94805 A14 1.92536 0.00001 0.00007 -0.00004 0.00003 1.92539 A15 1.92579 0.00000 -0.00006 0.00016 0.00010 1.92588 A16 1.88615 0.00000 -0.00002 -0.00010 -0.00013 1.88603 A17 1.88371 0.00000 0.00000 0.00012 0.00012 1.88383 A18 1.89309 0.00000 -0.00001 -0.00003 -0.00004 1.89305 A19 2.14556 0.00006 0.00005 -0.00018 -0.00013 2.14543 A20 2.00654 -0.00006 0.00000 0.00025 0.00025 2.00679 A21 2.13108 0.00000 -0.00006 -0.00007 -0.00012 2.13096 A22 2.01893 -0.00001 0.00001 0.00004 0.00005 2.01898 A23 2.10143 0.00001 0.00002 0.00004 0.00006 2.10149 A24 2.16261 -0.00001 -0.00004 -0.00008 -0.00012 2.16249 A25 2.11944 0.00000 0.00004 -0.00004 -0.00001 2.11944 A26 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0.00107 0.00083 2.95540 D122 0.88930 0.00000 -0.00026 0.00102 0.00075 0.89005 D123 2.95913 0.00001 -0.00025 0.00127 0.00103 2.96016 D124 0.83630 0.00000 -0.00028 0.00127 0.00099 0.83729 D125 -1.22897 0.00000 -0.00030 0.00121 0.00091 -1.22806 D126 0.94765 0.00000 -0.00022 0.00097 0.00075 0.94841 D127 -1.17519 0.00000 -0.00025 0.00097 0.00072 -1.17447 D128 3.04273 -0.00001 -0.00028 0.00091 0.00064 3.04336 D129 -3.13794 0.00000 -0.00004 0.00053 0.00049 -3.13745 D130 -1.06341 -0.00001 -0.00006 0.00052 0.00046 -1.06295 D131 1.00055 0.00000 -0.00004 0.00050 0.00047 1.00101 D132 -1.05700 0.00000 -0.00001 0.00050 0.00049 -1.05651 D133 1.01754 0.00000 -0.00003 0.00049 0.00045 1.01799 D134 3.08149 0.00000 -0.00001 0.00047 0.00046 3.08195 D135 1.03506 0.00000 0.00004 0.00066 0.00070 1.03576 D136 3.10960 0.00000 0.00002 0.00065 0.00066 3.11026 D137 -1.10964 0.00001 0.00004 0.00063 0.00067 -1.10897 D138 -3.12612 -0.00001 -0.00027 0.00085 0.00058 -3.12553 D139 1.01265 0.00001 -0.00021 0.00097 0.00076 1.01341 D140 -1.06227 0.00000 -0.00026 0.00082 0.00055 -1.06171 D141 -2.81346 0.00000 0.00003 -0.00008 -0.00006 -2.81352 D142 0.33884 0.00000 0.00005 -0.00014 -0.00010 0.33874 D143 1.37978 0.00000 0.00007 -0.00003 0.00004 1.37982 D144 -1.75111 0.00000 0.00009 -0.00009 0.00000 -1.75111 D145 -0.63108 0.00000 0.00001 -0.00003 -0.00002 -0.63111 D146 2.52121 0.00000 0.00002 -0.00009 -0.00006 2.52115 D147 -3.10809 0.00001 0.00027 -0.00007 0.00020 -3.10789 D148 0.02321 0.00000 0.00026 -0.00002 0.00024 0.02345 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011122 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-2.009960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.168171 -3.211016 -0.398388 2 6 0 -0.317205 -4.165010 0.800305 3 1 0 -0.025636 -3.676918 1.737161 4 1 0 -1.353840 -4.499393 0.899319 5 1 0 0.321574 -5.044880 0.663154 6 6 0 -0.524059 -3.919652 -1.720324 7 1 0 -0.368732 -3.263678 -2.584635 8 1 0 0.099245 -4.811115 -1.853982 9 1 0 -1.574266 -4.228407 -1.715886 10 6 0 -1.032951 -1.971064 -0.219426 11 6 0 -0.517001 -0.658466 -0.291548 12 6 0 -1.456104 0.383300 -0.082274 13 7 0 -2.737613 0.120960 0.208827 14 6 0 -3.118923 -1.159601 0.220445 15 7 0 -2.330291 -2.214431 0.011442 16 7 0 -4.464819 -1.423711 0.512188 17 6 0 -4.882174 -2.827013 0.664392 18 1 0 -4.227433 -3.297161 1.399685 19 1 0 -5.911444 -2.840622 1.017115 20 1 0 -4.806385 -3.381647 -0.276484 21 16 0 -5.681516 -0.314750 -0.047278 22 6 0 -5.573276 1.046456 1.123436 23 1 0 -6.355248 1.753614 0.835929 24 1 0 -5.759702 0.653925 2.124213 25 1 0 -4.582210 1.488196 1.036985 26 8 0 -5.337257 0.172407 -1.381709 27 8 0 -6.951664 -1.006883 0.184996 28 6 0 -1.124384 1.835629 -0.152881 29 6 0 -1.596483 2.698177 0.848249 30 6 0 -1.346719 4.067626 0.794816 31 6 0 -0.633801 4.571003 -0.286959 32 6 0 -0.164815 3.749567 -1.305778 33 6 0 -0.408119 2.381015 -1.228697 34 1 0 -0.046116 1.734105 -2.020131 35 1 0 0.380690 4.183045 -2.137006 36 9 0 -0.392260 5.895988 -0.351674 37 1 0 -1.694904 4.742060 1.570123 38 1 0 -2.156131 2.285536 1.681688 39 6 0 0.926516 -0.432367 -0.542848 40 6 0 1.744037 0.323207 0.198767 41 6 0 3.210222 0.504561 -0.084126 42 6 0 4.058443 -0.033519 1.084415 43 6 0 5.578080 0.024624 0.892782 44 6 0 6.079017 -0.957543 -0.183353 45 6 0 7.579537 -0.897042 -0.361148 46 8 0 7.979714 -1.424484 -1.535567 47 1 0 8.954915 -1.370434 -1.547679 48 8 0 8.368834 -0.442098 0.447032 49 1 0 5.825007 -1.981736 0.122904 50 1 0 5.604669 -0.790457 -1.156536 51 8 0 6.155106 -0.273423 2.151201 52 1 0 7.119873 -0.218715 2.020005 53 1 0 5.870822 1.045782 0.584038 54 1 0 3.822630 0.548617 1.982732 55 1 0 3.773760 -1.073091 1.290801 56 8 0 3.406304 1.908728 -0.283623 57 1 0 4.358413 2.074166 -0.366088 58 1 0 3.458260 -0.045442 -1.008109 59 1 0 1.368397 0.863359 1.066370 60 1 0 1.350241 -0.951597 -1.403621 61 1 0 0.878905 -2.895921 -0.445511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687971 0.0545025 0.0438194 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5792798038 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000014 0.000139 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1968.75634613 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016651 0.000029214 0.000028468 2 6 0.000004809 -0.000018760 0.000012233 3 1 -0.000007725 -0.000007832 -0.000008362 4 1 0.000038264 0.000012637 0.000043933 5 1 0.000003873 0.000012854 -0.000011949 6 6 0.000045000 -0.000068537 -0.000026665 7 1 -0.000005456 0.000042359 -0.000027479 8 1 0.000002058 -0.000013590 0.000000238 9 1 0.000013539 0.000006015 0.000001488 10 6 -0.000067816 0.000066549 -0.000066681 11 6 -0.000060164 -0.000046229 0.000028268 12 6 -0.000030810 -0.000202372 -0.000142615 13 7 0.000140695 0.000106123 0.000047124 14 6 0.000054731 0.000056796 0.000136011 15 7 -0.000033067 -0.000065339 -0.000000259 16 7 -0.000077299 0.000006243 0.000015101 17 6 0.000015083 -0.000057549 0.000003003 18 1 -0.000000766 -0.000007820 0.000032226 19 1 -0.000013025 -0.000008249 0.000006200 20 1 0.000012224 0.000009975 -0.000035658 21 16 -0.000035079 -0.000019553 -0.000228147 22 6 0.000000445 -0.000035407 0.000020117 23 1 0.000011773 0.000003365 -0.000014841 24 1 0.000005245 0.000006152 -0.000007267 25 1 -0.000003234 0.000005522 -0.000002773 26 8 -0.000035981 0.000023992 0.000030818 27 8 0.000060255 0.000039395 0.000130347 28 6 -0.000044072 0.000023100 -0.000045216 29 6 -0.000003376 0.000025871 0.000033819 30 6 0.000007424 -0.000001544 -0.000008439 31 6 -0.000018518 0.000009590 0.000011683 32 6 0.000006891 -0.000018426 -0.000020084 33 6 0.000018232 0.000032368 0.000033137 34 1 -0.000003157 -0.000001864 -0.000005339 35 1 -0.000005064 -0.000007848 0.000004230 36 9 0.000008963 -0.000002219 -0.000014054 37 1 0.000002946 -0.000010154 -0.000002582 38 1 0.000006775 -0.000001746 0.000004988 39 6 0.000027762 -0.000021735 -0.000075553 40 6 -0.000025169 0.000119895 0.000054103 41 6 0.000002365 -0.000024866 0.000017473 42 6 0.000001526 0.000010171 -0.000005546 43 6 0.000010466 0.000038046 0.000018510 44 6 -0.000018641 0.000004020 0.000018064 45 6 0.000020410 0.000104189 0.000078418 46 8 -0.000007577 -0.000004832 0.000002202 47 1 -0.000030512 -0.000008845 -0.000006797 48 8 0.000006114 -0.000085987 -0.000082025 49 1 -0.000011338 0.000003969 0.000009391 50 1 0.000001102 -0.000021593 0.000005449 51 8 0.000001202 -0.000027846 -0.000025952 52 1 -0.000014830 -0.000049090 0.000011623 53 1 0.000003202 -0.000004717 -0.000007035 54 1 -0.000000950 -0.000010105 0.000011897 55 1 -0.000004092 -0.000015184 -0.000005140 56 8 0.000029214 0.000031250 -0.000032132 57 1 0.000001311 0.000000332 -0.000006338 58 1 0.000015608 0.000003985 0.000032732 59 1 -0.000018211 -0.000014298 -0.000005594 60 1 0.000003421 0.000029305 -0.000001397 61 1 0.000009650 0.000020853 0.000038623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228147 RMS 0.000043203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190204 RMS 0.000029012 Search for a local minimum. Step number 81 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 55 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 DE= 2.25D-07 DEPred=-2.01D-07 R=-1.12D+00 Trust test=-1.12D+00 RLast= 9.91D-03 DXMaxT set to 5.29D-02 ITU= -1 0 1 1 -1 0 -1 0 0 0 1 1 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 -1 ITU= 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00000 0.00054 0.00153 0.00197 0.00240 Eigenvalues --- 0.00254 0.00264 0.00269 0.00418 0.00465 Eigenvalues --- 0.00492 0.00502 0.00549 0.00620 0.00847 Eigenvalues --- 0.01186 0.01344 0.01364 0.01486 0.01566 Eigenvalues --- 0.01620 0.01697 0.01763 0.01765 0.01765 Eigenvalues --- 0.01769 0.01798 0.01812 0.01850 0.01929 Eigenvalues --- 0.02089 0.02287 0.02536 0.02539 0.03116 Eigenvalues --- 0.03238 0.03433 0.03690 0.04173 0.04303 Eigenvalues --- 0.04327 0.04534 0.04662 0.04747 0.04985 Eigenvalues --- 0.05136 0.05203 0.05263 0.05381 0.05431 Eigenvalues --- 0.05490 0.05547 0.05594 0.06125 0.06410 Eigenvalues --- 0.07003 0.07270 0.07423 0.07892 0.08426 Eigenvalues --- 0.08921 0.09214 0.09537 0.10068 0.12282 Eigenvalues --- 0.12948 0.13620 0.14546 0.14968 0.15210 Eigenvalues --- 0.15578 0.15651 0.15746 0.15899 0.15937 Eigenvalues --- 0.15943 0.15994 0.15997 0.16004 0.16014 Eigenvalues --- 0.16021 0.16071 0.16144 0.16263 0.16378 Eigenvalues --- 0.16791 0.16908 0.17175 0.17396 0.17584 Eigenvalues --- 0.17882 0.18123 0.18513 0.19189 0.19962 Eigenvalues --- 0.20516 0.21629 0.22187 0.22964 0.23288 Eigenvalues --- 0.23619 0.23720 0.24059 0.24263 0.24358 Eigenvalues --- 0.24895 0.25150 0.25388 0.25563 0.25856 Eigenvalues --- 0.26110 0.26541 0.26922 0.27059 0.27479 Eigenvalues --- 0.27913 0.28415 0.28469 0.28621 0.28924 Eigenvalues --- 0.28983 0.29261 0.30088 0.30210 0.31448 Eigenvalues --- 0.31716 0.32474 0.33031 0.33799 0.34069 Eigenvalues --- 0.34392 0.34486 0.34556 0.34691 0.34709 Eigenvalues --- 0.34752 0.34786 0.34798 0.34805 0.34806 Eigenvalues --- 0.34812 0.34814 0.34817 0.34818 0.34822 Eigenvalues --- 0.34834 0.34843 0.34864 0.34882 0.34898 Eigenvalues --- 0.34979 0.35107 0.35189 0.35528 0.36412 Eigenvalues --- 0.37111 0.38302 0.38577 0.39648 0.39795 Eigenvalues --- 0.40135 0.40581 0.41010 0.41604 0.41767 Eigenvalues --- 0.42015 0.42631 0.43181 0.44822 0.45855 Eigenvalues --- 0.47101 0.51179 0.52303 0.56750 0.60474 Eigenvalues --- 0.67353 0.80691 Eigenvalue 1 is 1.60D-07 Eigenvector: D21 D19 D23 D22 D20 1 0.43392 0.43045 0.40663 0.38363 0.38016 D24 D36 D38 D9 D25 1 0.35634 -0.05717 -0.05012 0.04640 -0.04547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-5.47422056D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.12858 0.52710 0.29443 0.02794 0.02196 Iteration 1 RMS(Cart)= 0.00386040 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90869 0.00004 0.00023 -0.00007 0.00016 2.90885 R2 2.91308 -0.00008 -0.00038 -0.00014 -0.00052 2.91256 R3 2.87670 -0.00004 -0.00013 -0.00008 -0.00021 2.87649 R4 2.06826 -0.00004 -0.00006 -0.00021 -0.00027 2.06798 R5 2.07091 0.00001 0.00001 0.00002 0.00003 2.07094 R6 2.06683 0.00006 0.00017 0.00000 0.00017 2.06701 R7 2.07097 -0.00001 -0.00002 0.00001 -0.00001 2.07096 R8 2.07135 0.00005 0.00012 0.00018 0.00031 2.07166 R9 2.07102 0.00001 0.00002 0.00000 0.00003 2.07105 R10 2.06861 0.00001 -0.00001 0.00009 0.00009 2.06870 R11 2.66868 0.00002 0.00006 -0.00021 -0.00015 2.66853 R12 2.53224 -0.00002 -0.00009 -0.00023 -0.00032 2.53193 R13 2.67981 0.00004 -0.00009 0.00025 0.00017 2.67997 R14 2.80165 -0.00002 -0.00013 0.00017 0.00004 2.80169 R15 2.53239 0.00019 0.00054 -0.00003 0.00051 2.53290 R16 2.81834 0.00001 0.00004 0.00006 0.00010 2.81844 R17 2.52501 0.00006 0.00011 0.00029 0.00040 2.52540 R18 2.52000 -0.00001 0.00007 -0.00006 0.00001 2.52000 R19 2.64987 -0.00008 -0.00030 0.00005 -0.00025 2.64962 R20 2.78156 0.00002 0.00000 -0.00008 -0.00008 2.78148 R21 3.28570 0.00003 0.00016 0.00008 0.00024 3.28594 R22 2.06178 0.00001 0.00004 -0.00008 -0.00005 2.06173 R23 2.05624 -0.00001 -0.00005 0.00005 0.00000 2.05625 R24 2.06889 -0.00002 -0.00003 0.00000 -0.00004 2.06885 R25 3.39897 0.00001 0.00002 -0.00006 -0.00004 3.39893 R26 2.76220 0.00003 0.00001 -0.00013 -0.00012 2.76207 R27 2.76848 0.00015 0.00033 -0.00003 0.00030 2.76878 R28 2.06509 0.00001 0.00004 0.00002 0.00006 2.06515 R29 2.06179 0.00000 -0.00002 -0.00002 -0.00004 2.06175 R30 2.05696 0.00000 0.00000 -0.00002 -0.00001 2.05694 R31 2.65177 -0.00001 -0.00003 0.00010 0.00007 2.65184 R32 2.65092 -0.00001 -0.00006 0.00006 0.00000 2.65092 R33 2.63251 0.00001 0.00000 0.00000 0.00001 2.63252 R34 2.05111 0.00001 0.00001 0.00000 0.00001 2.05112 R35 2.62657 0.00001 0.00003 0.00005 0.00007 2.62664 R36 2.05033 0.00000 0.00001 0.00000 0.00001 2.05034 R37 2.62713 0.00000 -0.00003 -0.00003 -0.00006 2.62706 R38 2.54806 0.00001 0.00005 -0.00005 -0.00001 2.54805 R39 2.63078 0.00001 0.00005 0.00005 0.00010 2.63088 R40 2.04965 0.00000 0.00000 -0.00002 -0.00002 2.04963 R41 2.04920 0.00000 0.00000 -0.00007 -0.00008 2.04913 R42 2.52773 -0.00008 -0.00014 -0.00039 -0.00052 2.52721 R43 2.06151 0.00000 0.00004 -0.00001 0.00003 2.06154 R44 2.84252 0.00000 0.00009 -0.00019 -0.00010 2.84242 R45 2.05764 -0.00001 0.00000 0.00000 0.00000 2.05764 R46 2.91195 0.00007 0.00016 -0.00028 -0.00012 2.91184 R47 2.70563 0.00005 0.00005 -0.00014 -0.00009 2.70554 R48 2.08536 0.00000 0.00003 0.00008 0.00011 2.08547 R49 2.89653 0.00004 0.00014 -0.00007 0.00008 2.89660 R50 2.07135 0.00000 0.00000 0.00004 0.00004 2.07139 R51 2.07384 0.00000 0.00000 0.00001 0.00001 2.07385 R52 2.91144 0.00003 0.00011 -0.00001 0.00010 2.91154 R53 2.67609 0.00007 0.00007 -0.00011 -0.00005 2.67604 R54 2.09051 0.00001 0.00001 0.00009 0.00009 2.09060 R55 2.85770 0.00001 -0.00001 -0.00009 -0.00009 2.85760 R56 2.07637 0.00001 0.00002 -0.00001 0.00001 2.07637 R57 2.07010 -0.00002 -0.00006 0.00000 -0.00007 2.07003 R58 2.54770 0.00003 0.00002 -0.00012 -0.00010 2.54760 R59 2.30137 0.00012 0.00015 0.00017 0.00032 2.30169 R60 1.84583 0.00003 0.00004 -0.00005 -0.00002 1.84582 R61 1.84283 0.00003 0.00003 0.00006 0.00010 1.84293 R62 1.83282 0.00000 0.00001 0.00006 0.00007 1.83289 A1 1.93966 0.00001 0.00008 -0.00008 0.00000 1.93967 A2 1.93723 -0.00001 -0.00025 -0.00084 -0.00109 1.93614 A3 1.88031 0.00000 -0.00008 0.00029 0.00021 1.88052 A4 1.92208 -0.00001 0.00017 0.00036 0.00053 1.92261 A5 1.89261 -0.00001 -0.00001 0.00013 0.00013 1.89274 A6 1.89024 0.00002 0.00008 0.00016 0.00025 1.89049 A7 1.94331 -0.00001 -0.00004 0.00003 -0.00001 1.94329 A8 1.93025 0.00002 0.00011 0.00009 0.00020 1.93045 A9 1.92166 -0.00002 -0.00015 -0.00005 -0.00019 1.92147 A10 1.88699 0.00000 0.00012 0.00000 0.00012 1.88711 A11 1.88546 0.00000 -0.00007 0.00006 -0.00001 1.88545 A12 1.89476 0.00000 0.00003 -0.00013 -0.00010 1.89465 A13 1.94805 0.00000 0.00000 0.00016 0.00016 1.94821 A14 1.92539 -0.00001 -0.00003 -0.00010 -0.00013 1.92526 A15 1.92588 -0.00001 0.00002 0.00011 0.00013 1.92602 A16 1.88603 0.00001 0.00010 0.00004 0.00014 1.88617 A17 1.88383 0.00000 -0.00016 -0.00010 -0.00027 1.88356 A18 1.89305 0.00001 0.00008 -0.00012 -0.00005 1.89301 A19 2.14543 0.00013 0.00028 0.00028 0.00057 2.14600 A20 2.00679 -0.00017 -0.00038 -0.00053 -0.00091 2.00588 A21 2.13096 0.00004 0.00009 0.00025 0.00034 2.13130 A22 2.01898 -0.00003 -0.00005 -0.00002 -0.00007 2.01891 A23 2.10149 0.00006 0.00011 -0.00021 -0.00009 2.10140 A24 2.16249 -0.00002 -0.00006 0.00023 0.00017 2.16266 A25 2.11944 0.00000 0.00005 -0.00019 -0.00014 2.11930 A26 2.16651 0.00003 0.00017 0.00031 0.00048 2.16699 A27 1.99722 -0.00003 -0.00022 -0.00012 -0.00033 1.99689 A28 2.05150 -0.00002 -0.00009 0.00015 0.00006 2.05156 A29 2.19932 -0.00003 -0.00008 -0.00014 -0.00021 2.19911 A30 2.04454 -0.00001 0.00012 -0.00017 -0.00005 2.04449 A31 2.03896 0.00004 -0.00005 0.00030 0.00025 2.03921 A32 2.04418 0.00004 0.00011 -0.00002 0.00010 2.04428 A33 2.06374 0.00000 -0.00010 0.00040 0.00030 2.06404 A34 2.07667 -0.00008 -0.00026 -0.00020 -0.00047 2.07620 A35 2.02965 0.00008 0.00045 -0.00059 -0.00014 2.02951 A36 1.88636 0.00006 0.00032 0.00001 0.00033 1.88669 A37 1.88983 0.00002 0.00006 -0.00002 0.00005 1.88988 A38 1.95464 -0.00006 -0.00027 -0.00013 -0.00040 1.95424 A39 1.92176 -0.00002 -0.00005 0.00010 0.00005 1.92181 A40 1.89582 0.00000 0.00000 0.00010 0.00010 1.89592 A41 1.91530 0.00001 -0.00006 -0.00007 -0.00012 1.91517 A42 1.80404 -0.00002 0.00000 -0.00012 -0.00012 1.80392 A43 1.91932 -0.00001 -0.00011 0.00017 0.00006 1.91938 A44 1.82797 -0.00001 -0.00003 -0.00007 -0.00010 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-1.21691 D120 -1.20491 -0.00001 -0.00067 0.00098 0.00031 -1.20460 D121 2.95540 0.00000 -0.00066 0.00065 -0.00001 2.95539 D122 0.89005 0.00000 -0.00059 0.00051 -0.00007 0.88998 D123 2.96016 -0.00002 -0.00091 0.00037 -0.00053 2.95963 D124 0.83729 -0.00001 -0.00089 0.00004 -0.00085 0.83644 D125 -1.22806 -0.00001 -0.00082 -0.00009 -0.00092 -1.22898 D126 0.94841 0.00000 -0.00062 0.00053 -0.00009 0.94831 D127 -1.17447 0.00001 -0.00061 0.00020 -0.00041 -1.17488 D128 3.04336 0.00001 -0.00054 0.00006 -0.00047 3.04289 D129 -3.13745 -0.00001 -0.00047 0.00097 0.00050 -3.13695 D130 -1.06295 -0.00001 -0.00041 0.00113 0.00071 -1.06223 D131 1.00101 0.00000 -0.00042 0.00123 0.00081 1.00183 D132 -1.05651 0.00000 -0.00045 0.00108 0.00063 -1.05588 D133 1.01799 0.00000 -0.00040 0.00124 0.00084 1.01883 D134 3.08195 0.00001 -0.00040 0.00134 0.00094 3.08289 D135 1.03576 -0.00001 -0.00054 0.00106 0.00051 1.03627 D136 3.11026 -0.00001 -0.00049 0.00122 0.00073 3.11099 D137 -1.10897 -0.00001 -0.00050 0.00132 0.00082 -1.10814 D138 -3.12553 0.00000 -0.00028 -0.00031 -0.00059 -3.12612 D139 1.01341 -0.00003 -0.00045 -0.00013 -0.00058 1.01283 D140 -1.06171 -0.00001 -0.00035 0.00006 -0.00030 -1.06201 D141 -2.81352 0.00000 0.00012 -0.00151 -0.00139 -2.81491 D142 0.33874 0.00000 0.00016 -0.00148 -0.00133 0.33741 D143 1.37982 -0.00001 -0.00001 -0.00200 -0.00201 1.37781 D144 -1.75111 -0.00001 0.00002 -0.00197 -0.00195 -1.75306 D145 -0.63111 0.00000 0.00005 -0.00192 -0.00187 -0.63297 D146 2.52115 0.00000 0.00008 -0.00189 -0.00181 2.51935 D147 -3.10789 0.00000 0.00026 0.00005 0.00031 -3.10758 D148 0.02345 0.00000 0.00022 0.00002 0.00025 0.02370 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.023344 0.001800 NO RMS Displacement 0.003860 0.001200 NO Predicted change in Energy=-9.314137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.169763 -3.211679 -0.397725 2 6 0 -0.314371 -4.160377 0.805813 3 1 0 -0.017910 -3.668580 1.739209 4 1 0 -1.350899 -4.493480 0.911062 5 1 0 0.322930 -5.041423 0.669398 6 6 0 -0.531839 -3.925652 -1.714780 7 1 0 -0.381265 -3.273081 -2.582706 8 1 0 0.091220 -4.817399 -1.847800 9 1 0 -1.581904 -4.234897 -1.704013 10 6 0 -1.033357 -1.970996 -0.219046 11 6 0 -0.517001 -0.658656 -0.291430 12 6 0 -1.455597 0.383429 -0.080872 13 7 0 -2.737430 0.121192 0.210134 14 6 0 -3.119089 -1.159486 0.221494 15 7 0 -2.330297 -2.214326 0.013121 16 7 0 -4.465048 -1.423226 0.512642 17 6 0 -4.883034 -2.826206 0.665658 18 1 0 -4.228866 -3.296458 1.401358 19 1 0 -5.912488 -2.839191 1.017876 20 1 0 -4.807212 -3.381091 -0.275044 21 16 0 -5.680912 -0.314526 -0.049537 22 6 0 -5.574092 1.047500 1.120318 23 1 0 -6.355811 1.754455 0.831513 24 1 0 -5.761671 0.655547 2.121083 25 1 0 -4.582947 1.489190 1.034611 26 8 0 -5.334995 0.171175 -1.383999 27 8 0 -6.951546 -1.006405 0.181826 28 6 0 -1.124257 1.835884 -0.151790 29 6 0 -1.597515 2.698347 0.848919 30 6 0 -1.348171 4.067891 0.795869 31 6 0 -0.634371 4.571626 -0.285207 32 6 0 -0.163996 3.750324 -1.303448 33 6 0 -0.406989 2.381640 -1.226751 34 1 0 -0.043676 1.735168 -2.017885 35 1 0 0.382414 4.183726 -2.134107 36 9 0 -0.392962 5.896660 -0.349363 37 1 0 -1.697246 4.742050 1.571025 38 1 0 -2.157645 2.285365 1.681869 39 6 0 0.926316 -0.433193 -0.544578 40 6 0 1.744634 0.321443 0.196613 41 6 0 3.210685 0.502888 -0.086626 42 6 0 4.059179 -0.033328 1.082490 43 6 0 5.578849 0.025318 0.890943 44 6 0 6.080079 -0.957701 -0.184356 45 6 0 7.580624 -0.897123 -0.361497 46 8 0 7.981724 -1.426847 -1.534513 47 1 0 8.956923 -1.372794 -1.546121 48 8 0 8.369340 -0.440202 0.446388 49 1 0 5.826053 -1.981897 0.121893 50 1 0 5.606100 -0.790900 -1.157728 51 8 0 6.155889 -0.270935 2.149752 52 1 0 7.120764 -0.216548 2.018834 53 1 0 5.871429 1.046187 0.580915 54 1 0 3.823093 0.549053 1.980600 55 1 0 3.775274 -1.072963 1.289653 56 8 0 3.405876 1.906807 -0.288393 57 1 0 4.358155 2.073661 -0.366365 58 1 0 3.458858 -0.048621 -1.009742 59 1 0 1.369817 0.861220 1.064804 60 1 0 1.348253 -0.952106 -1.406441 61 1 0 0.877098 -2.897309 -0.450740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1688025 0.0544977 0.0438129 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5597323160 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000020 0.000019 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634622 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092608 -0.000002101 0.000021209 2 6 -0.000052372 -0.000075094 0.000037140 3 1 -0.000009479 -0.000002049 0.000000428 4 1 0.000000037 0.000015410 -0.000019887 5 1 0.000007121 -0.000010625 0.000001504 6 6 -0.000032634 0.000079302 0.000018165 7 1 0.000023973 -0.000052655 0.000017580 8 1 -0.000004176 0.000005081 -0.000009180 9 1 0.000001461 -0.000019172 -0.000027143 10 6 -0.000117592 -0.000011157 -0.000044096 11 6 0.000002779 0.000027840 -0.000028747 12 6 -0.000017623 0.000034027 0.000049222 13 7 -0.000010457 0.000003484 0.000081277 14 6 0.000016857 -0.000073505 -0.000117328 15 7 0.000122706 0.000157233 0.000064499 16 7 0.000015883 0.000056895 -0.000014495 17 6 -0.000040852 0.000011447 0.000014970 18 1 -0.000000780 -0.000022509 0.000001633 19 1 -0.000008396 -0.000015387 -0.000001448 20 1 0.000000128 -0.000011268 0.000009083 21 16 0.000138487 -0.000055645 0.000013787 22 6 -0.000007826 0.000015115 -0.000004567 23 1 -0.000000828 -0.000009527 -0.000009572 24 1 0.000007389 -0.000007676 -0.000009633 25 1 0.000007417 -0.000007848 -0.000009661 26 8 -0.000080867 0.000053171 -0.000021382 27 8 -0.000026247 0.000006337 -0.000008997 28 6 -0.000024254 -0.000072455 -0.000062352 29 6 0.000006992 0.000013921 0.000032403 30 6 -0.000007413 0.000006167 0.000010715 31 6 0.000011243 -0.000041421 0.000017430 32 6 -0.000015675 -0.000009599 0.000027475 33 6 0.000025738 0.000040586 0.000013492 34 1 -0.000012751 -0.000004718 0.000021828 35 1 0.000003877 -0.000002424 -0.000014694 36 9 0.000001389 0.000012861 -0.000008711 37 1 -0.000003724 -0.000003131 -0.000005583 38 1 0.000012867 0.000006669 -0.000005630 39 6 0.000021781 0.000148232 0.000157869 40 6 0.000056283 -0.000103433 -0.000167064 41 6 -0.000060223 0.000028055 0.000039821 42 6 0.000004794 -0.000059644 0.000010725 43 6 -0.000031186 0.000043329 0.000009506 44 6 -0.000004896 -0.000029669 -0.000020642 45 6 0.000049300 -0.000089577 -0.000085633 46 8 -0.000007695 0.000005642 0.000018292 47 1 -0.000024258 -0.000012609 -0.000021400 48 8 -0.000070533 0.000086702 0.000074623 49 1 0.000025195 -0.000004817 -0.000000064 50 1 -0.000017861 0.000002272 0.000006919 51 8 0.000008034 -0.000052666 0.000010863 52 1 0.000002151 0.000031964 0.000023339 53 1 0.000015918 -0.000003900 0.000009438 54 1 -0.000002786 0.000030837 -0.000004984 55 1 0.000007474 -0.000005451 -0.000001147 56 8 0.000012413 -0.000000949 -0.000082406 57 1 0.000005047 0.000012013 0.000030139 58 1 0.000024420 0.000010447 -0.000004316 59 1 0.000002917 -0.000008439 0.000011741 60 1 -0.000002844 -0.000020923 -0.000034454 61 1 -0.000038454 -0.000042995 -0.000011896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167064 RMS 0.000043393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000204382 RMS 0.000030114 Search for a local minimum. Step number 82 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 DE= -8.29D-08 DEPred=-9.31D-07 R= 8.91D-02 Trust test= 8.91D-02 RLast= 1.97D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 -1 0 -1 0 0 0 1 1 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 0 ITU= -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00000 0.00031 0.00140 0.00159 0.00241 Eigenvalues --- 0.00245 0.00260 0.00267 0.00307 0.00422 Eigenvalues --- 0.00490 0.00495 0.00531 0.00644 0.00791 Eigenvalues --- 0.01079 0.01263 0.01408 0.01477 0.01589 Eigenvalues --- 0.01650 0.01673 0.01759 0.01764 0.01766 Eigenvalues --- 0.01770 0.01783 0.01825 0.01832 0.01854 Eigenvalues --- 0.01992 0.02248 0.02355 0.02701 0.03127 Eigenvalues --- 0.03252 0.03508 0.03706 0.03890 0.04329 Eigenvalues --- 0.04380 0.04559 0.04625 0.04696 0.05000 Eigenvalues --- 0.05151 0.05213 0.05267 0.05369 0.05429 Eigenvalues --- 0.05494 0.05500 0.05577 0.06112 0.06418 Eigenvalues --- 0.07024 0.07334 0.07403 0.07905 0.08809 Eigenvalues --- 0.09118 0.09198 0.09773 0.11865 0.12664 Eigenvalues --- 0.13154 0.13613 0.14029 0.14973 0.15052 Eigenvalues --- 0.15489 0.15641 0.15725 0.15820 0.15929 Eigenvalues --- 0.15939 0.15986 0.15997 0.16002 0.16007 Eigenvalues --- 0.16023 0.16066 0.16093 0.16173 0.16322 Eigenvalues --- 0.16574 0.16819 0.17307 0.17402 0.17666 Eigenvalues --- 0.17860 0.18146 0.18482 0.19351 0.20135 Eigenvalues --- 0.20771 0.21563 0.22119 0.22935 0.23117 Eigenvalues --- 0.23413 0.23626 0.24072 0.24199 0.24335 Eigenvalues --- 0.24794 0.24884 0.25287 0.25531 0.25826 Eigenvalues --- 0.25873 0.26296 0.26753 0.27045 0.27462 Eigenvalues --- 0.27856 0.28423 0.28527 0.28681 0.28867 Eigenvalues --- 0.29043 0.29270 0.29732 0.30423 0.31518 Eigenvalues --- 0.31870 0.32382 0.32780 0.33265 0.33987 Eigenvalues --- 0.34268 0.34478 0.34658 0.34686 0.34731 Eigenvalues --- 0.34742 0.34780 0.34795 0.34804 0.34809 Eigenvalues --- 0.34812 0.34815 0.34816 0.34818 0.34821 Eigenvalues --- 0.34826 0.34837 0.34863 0.34877 0.34898 Eigenvalues --- 0.34982 0.35059 0.35252 0.35557 0.36019 Eigenvalues --- 0.36234 0.38272 0.38632 0.39362 0.39918 Eigenvalues --- 0.40513 0.40681 0.41275 0.41629 0.41988 Eigenvalues --- 0.42152 0.42515 0.42994 0.44526 0.46176 Eigenvalues --- 0.46429 0.48443 0.51549 0.56603 0.60784 Eigenvalues --- 0.64813 0.80263 Eigenvalue 1 is 1.15D-08 Eigenvector: D19 D21 D23 D20 D22 1 0.43585 0.43534 0.40973 0.37846 0.37794 D24 D36 D25 D35 D38 1 0.35233 -0.06270 -0.05480 -0.05452 -0.05018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-6.69059164D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.11986 0.08606 0.61378 0.21590 -0.03560 Iteration 1 RMS(Cart)= 0.02072815 RMS(Int)= 0.00020598 Iteration 2 RMS(Cart)= 0.00034471 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90885 0.00004 -0.00008 0.00105 0.00097 2.90982 R2 2.91256 0.00001 0.00023 -0.00091 -0.00068 2.91188 R3 2.87649 0.00008 0.00006 0.00001 0.00007 2.87656 R4 2.06798 0.00005 0.00021 -0.00016 0.00005 2.06803 R5 2.07094 0.00000 -0.00002 0.00001 -0.00001 2.07093 R6 2.06701 -0.00001 -0.00003 0.00024 0.00021 2.06722 R7 2.07096 0.00000 -0.00001 0.00002 0.00000 2.07096 R8 2.07166 -0.00006 -0.00012 -0.00022 -0.00034 2.07132 R9 2.07105 0.00000 0.00000 -0.00004 -0.00004 2.07101 R10 2.06870 -0.00003 -0.00004 -0.00029 -0.00033 2.06837 R11 2.66853 0.00004 0.00016 -0.00002 0.00014 2.66867 R12 2.53193 0.00016 0.00019 0.00025 0.00044 2.53236 R13 2.67997 -0.00004 -0.00019 0.00001 -0.00017 2.67980 R14 2.80169 0.00000 -0.00015 0.00035 0.00020 2.80189 R15 2.53290 -0.00004 0.00003 0.00004 0.00007 2.53297 R16 2.81844 -0.00004 -0.00006 -0.00008 -0.00014 2.81830 R17 2.52540 -0.00013 -0.00024 -0.00009 -0.00033 2.52507 R18 2.52000 -0.00002 0.00003 -0.00003 0.00000 2.52001 R19 2.64962 -0.00002 -0.00004 0.00012 0.00008 2.64969 R20 2.78148 0.00004 0.00007 -0.00002 0.00005 2.78153 R21 3.28594 0.00002 -0.00004 0.00012 0.00008 3.28602 R22 2.06173 0.00002 0.00008 -0.00001 0.00007 2.06180 R23 2.05625 -0.00001 -0.00005 0.00000 -0.00005 2.05619 R24 2.06885 0.00000 0.00001 0.00002 0.00003 2.06888 R25 3.39893 0.00002 0.00006 -0.00001 0.00005 3.39898 R26 2.76207 0.00010 0.00013 -0.00011 0.00001 2.76209 R27 2.76878 -0.00002 0.00001 0.00001 0.00001 2.76879 R28 2.06515 -0.00001 -0.00002 -0.00001 -0.00002 2.06513 R29 2.06175 0.00001 0.00002 0.00000 0.00002 2.06177 R30 2.05694 0.00001 0.00001 0.00001 0.00002 2.05696 R31 2.65184 -0.00001 -0.00007 0.00009 0.00003 2.65187 R32 2.65092 -0.00003 -0.00005 -0.00010 -0.00015 2.65077 R33 2.63252 -0.00002 0.00001 -0.00012 -0.00012 2.63240 R34 2.05112 0.00000 0.00001 -0.00002 -0.00002 2.05111 R35 2.62664 -0.00001 -0.00004 0.00004 0.00000 2.62664 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62706 0.00001 0.00004 -0.00009 -0.00005 2.62701 R38 2.54805 0.00001 0.00005 -0.00006 0.00000 2.54805 R39 2.63088 -0.00002 -0.00005 0.00006 0.00002 2.63089 R40 2.04963 0.00000 0.00001 0.00000 0.00002 2.04965 R41 2.04913 0.00002 0.00006 0.00002 0.00008 2.04921 R42 2.52721 0.00020 0.00036 0.00000 0.00036 2.52757 R43 2.06154 -0.00001 0.00000 -0.00001 -0.00002 2.06153 R44 2.84242 0.00004 0.00013 0.00010 0.00023 2.84265 R45 2.05764 0.00000 -0.00002 0.00009 0.00007 2.05771 R46 2.91184 0.00006 0.00025 -0.00008 0.00017 2.91200 R47 2.70554 0.00006 0.00017 -0.00011 0.00006 2.70560 R48 2.08547 -0.00002 -0.00008 0.00006 -0.00002 2.08545 R49 2.89660 0.00004 0.00005 0.00007 0.00012 2.89672 R50 2.07139 -0.00001 -0.00003 0.00001 -0.00003 2.07136 R51 2.07385 0.00000 -0.00001 0.00001 0.00000 2.07384 R52 2.91154 0.00002 0.00002 -0.00005 -0.00003 2.91151 R53 2.67604 0.00002 0.00008 0.00013 0.00021 2.67626 R54 2.09060 -0.00001 -0.00006 0.00002 -0.00004 2.09056 R55 2.85760 0.00005 0.00010 -0.00003 0.00007 2.85767 R56 2.07637 0.00000 0.00001 -0.00001 0.00000 2.07638 R57 2.07003 0.00001 0.00000 0.00004 0.00004 2.07007 R58 2.54760 0.00002 0.00012 -0.00002 0.00009 2.54769 R59 2.30169 -0.00012 -0.00014 -0.00007 -0.00021 2.30148 R60 1.84582 0.00003 0.00007 -0.00004 0.00002 1.84584 R61 1.84293 -0.00003 -0.00006 -0.00001 -0.00007 1.84286 R62 1.83289 -0.00003 -0.00004 -0.00001 -0.00006 1.83284 A1 1.93967 0.00000 0.00004 0.00022 0.00026 1.93993 A2 1.93614 0.00007 0.00125 -0.00402 -0.00277 1.93337 A3 1.88052 -0.00004 -0.00013 -0.00086 -0.00099 1.87954 A4 1.92261 -0.00005 -0.00079 0.00326 0.00247 1.92508 A5 1.89274 0.00001 -0.00017 0.00045 0.00028 1.89302 A6 1.89049 0.00001 -0.00023 0.00097 0.00074 1.89123 A7 1.94329 0.00000 -0.00007 0.00026 0.00019 1.94348 A8 1.93045 -0.00003 0.00005 -0.00093 -0.00089 1.92956 A9 1.92147 0.00002 -0.00001 0.00050 0.00049 1.92196 A10 1.88711 0.00001 -0.00007 0.00050 0.00043 1.88754 A11 1.88545 -0.00001 -0.00006 -0.00004 -0.00010 1.88535 A12 1.89465 0.00001 0.00016 -0.00027 -0.00011 1.89454 A13 1.94821 -0.00002 -0.00005 -0.00071 -0.00076 1.94745 A14 1.92526 0.00001 0.00011 -0.00032 -0.00021 1.92505 A15 1.92602 -0.00002 -0.00020 0.00083 0.00062 1.92664 A16 1.88617 0.00000 -0.00002 0.00001 -0.00001 1.88616 A17 1.88356 0.00002 0.00011 -0.00015 -0.00003 1.88353 A18 1.89301 0.00001 0.00006 0.00035 0.00042 1.89343 A19 2.14600 0.00001 -0.00039 0.00129 0.00089 2.14689 A20 2.00588 0.00007 0.00057 -0.00120 -0.00063 2.00525 A21 2.13130 -0.00008 -0.00018 -0.00009 -0.00027 2.13103 A22 2.01891 0.00000 0.00001 0.00001 0.00002 2.01893 A23 2.10140 0.00005 0.00005 0.00093 0.00097 2.10237 A24 2.16266 -0.00005 -0.00005 -0.00096 -0.00101 2.16164 A25 2.11930 0.00006 0.00013 0.00005 0.00018 2.11948 A26 2.16699 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-0.00003 -0.00078 0.00011 -0.00067 -1.20527 D121 2.95539 -0.00001 -0.00047 -0.00004 -0.00051 2.95488 D122 0.88998 -0.00001 -0.00033 -0.00020 -0.00053 0.88945 D123 2.95963 -0.00001 -0.00022 -0.00008 -0.00030 2.95933 D124 0.83644 0.00001 0.00009 -0.00022 -0.00014 0.83630 D125 -1.22898 0.00001 0.00023 -0.00038 -0.00016 -1.22914 D126 0.94831 -0.00001 -0.00039 0.00010 -0.00029 0.94802 D127 -1.17488 0.00001 -0.00008 -0.00004 -0.00013 -1.17500 D128 3.04289 0.00001 0.00006 -0.00020 -0.00015 3.04274 D129 -3.13695 -0.00001 -0.00081 0.00015 -0.00066 -3.13761 D130 -1.06223 0.00001 -0.00095 0.00026 -0.00069 -1.06293 D131 1.00183 -0.00001 -0.00104 0.00017 -0.00087 1.00096 D132 -1.05588 -0.00001 -0.00092 0.00023 -0.00069 -1.05657 D133 1.01883 0.00000 -0.00106 0.00034 -0.00072 1.01811 D134 3.08289 -0.00001 -0.00115 0.00026 -0.00089 3.08200 D135 1.03627 -0.00001 -0.00094 0.00025 -0.00070 1.03558 D136 3.11099 0.00000 -0.00109 0.00036 -0.00073 3.11026 D137 -1.10814 -0.00001 -0.00118 0.00027 -0.00090 -1.10904 D138 -3.12612 0.00002 0.00026 0.00002 0.00028 -3.12584 D139 1.01283 -0.00002 0.00011 0.00000 0.00011 1.01294 D140 -1.06201 -0.00001 -0.00003 0.00019 0.00015 -1.06185 D141 -2.81491 -0.00001 0.00134 -0.00025 0.00109 -2.81382 D142 0.33741 -0.00001 0.00136 -0.00033 0.00103 0.33844 D143 1.37781 0.00000 0.00178 -0.00045 0.00133 1.37913 D144 -1.75306 0.00000 0.00179 -0.00052 0.00127 -1.75179 D145 -0.63297 0.00001 0.00171 -0.00039 0.00132 -0.63166 D146 2.51935 0.00001 0.00172 -0.00047 0.00126 2.52060 D147 -3.10758 -0.00001 -0.00014 -0.00010 -0.00024 -3.10781 D148 0.02370 -0.00001 -0.00015 -0.00003 -0.00018 0.02352 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.139873 0.001800 NO RMS Displacement 0.020755 0.001200 NO Predicted change in Energy=-1.890096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.168150 -3.210905 -0.400635 2 6 0 -0.277015 -4.129363 0.830463 3 1 0 0.045450 -3.614223 1.742394 4 1 0 -1.310042 -4.459843 0.972975 5 1 0 0.356810 -5.013570 0.698362 6 6 0 -0.560515 -3.959388 -1.689122 7 1 0 -0.435446 -3.327841 -2.576212 8 1 0 0.063880 -4.851083 -1.815916 9 1 0 -1.608207 -4.272920 -1.643962 10 6 0 -1.032591 -1.970098 -0.226655 11 6 0 -0.517027 -0.657262 -0.297122 12 6 0 -1.456142 0.383873 -0.084811 13 7 0 -2.737858 0.120661 0.206007 14 6 0 -3.118738 -1.160078 0.215912 15 7 0 -2.329587 -2.214277 0.005649 16 7 0 -4.464422 -1.425083 0.507375 17 6 0 -4.881173 -2.828764 0.657560 18 1 0 -4.227206 -3.299706 1.393052 19 1 0 -5.910857 -2.843380 1.008953 20 1 0 -4.803977 -3.382177 -0.283914 21 16 0 -5.681055 -0.315224 -0.050972 22 6 0 -5.572423 1.044419 1.121527 23 1 0 -6.354298 1.752242 0.835334 24 1 0 -5.758698 0.650440 2.121751 25 1 0 -4.581292 1.486095 1.035450 26 8 0 -5.336755 0.172977 -1.384949 27 8 0 -6.951484 -1.007469 0.180461 28 6 0 -1.125002 1.836430 -0.152976 29 6 0 -1.599343 2.697108 0.848775 30 6 0 -1.349900 4.066668 0.798280 31 6 0 -0.635143 4.572256 -0.281297 32 6 0 -0.164099 3.752829 -1.300700 33 6 0 -0.407246 2.384022 -1.226576 34 1 0 -0.043513 1.738827 -2.018619 35 1 0 0.382870 4.187742 -2.130211 36 9 0 -0.393929 5.897439 -0.342993 37 1 0 -1.699552 4.739544 1.574290 38 1 0 -2.160170 2.282701 1.680538 39 6 0 0.926208 -0.429103 -0.548916 40 6 0 1.743792 0.320931 0.198082 41 6 0 3.209661 0.506126 -0.084325 42 6 0 4.058910 -0.036871 1.081224 43 6 0 5.578593 0.021907 0.889329 44 6 0 6.079277 -0.956063 -0.190792 45 6 0 7.579726 -0.894595 -0.368741 46 8 0 7.979702 -1.417742 -1.545144 47 1 0 8.954896 -1.363522 -1.557338 48 8 0 8.369146 -0.442351 0.440917 49 1 0 5.825481 -1.981589 0.111173 50 1 0 5.604551 -0.785047 -1.163090 51 8 0 6.156000 -0.280917 2.146532 52 1 0 7.120811 -0.226146 2.015559 53 1 0 5.871443 1.044161 0.584232 54 1 0 3.823767 0.541104 1.982405 55 1 0 3.774463 -1.077372 1.283227 56 8 0 3.403111 1.911627 -0.276760 57 1 0 4.354986 2.079572 -0.356926 58 1 0 3.458183 -0.038869 -1.011195 59 1 0 1.368468 0.853611 1.070474 60 1 0 1.349032 -0.940420 -1.414863 61 1 0 0.875747 -2.894266 -0.488011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1688108 0.0545102 0.0438161 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.6503596478 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 -0.000193 -0.000114 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634673 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030356 -0.000048063 -0.000025443 2 6 -0.000012551 0.000009861 0.000008536 3 1 0.000012571 0.000003559 -0.000013366 4 1 -0.000004241 -0.000003658 -0.000004398 5 1 -0.000001822 0.000013730 0.000008150 6 6 -0.000008074 0.000043635 0.000031211 7 1 -0.000038951 0.000016485 -0.000042642 8 1 -0.000000877 -0.000005576 -0.000012208 9 1 0.000034251 -0.000029176 -0.000003691 10 6 -0.000004920 -0.000002288 -0.000082096 11 6 -0.000088936 -0.000035512 0.000107906 12 6 0.000088425 0.000082936 0.000047184 13 7 -0.000047748 -0.000034333 -0.000112652 14 6 -0.000026486 -0.000052479 0.000087880 15 7 0.000030632 0.000003896 -0.000018981 16 7 -0.000033192 0.000030692 -0.000016849 17 6 0.000003756 0.000007253 0.000016458 18 1 0.000000037 -0.000005485 0.000002481 19 1 0.000018994 0.000006139 0.000001087 20 1 0.000010459 0.000008211 -0.000028733 21 16 0.000075873 -0.000036130 0.000057792 22 6 0.000011580 -0.000003754 -0.000010597 23 1 -0.000002335 0.000006030 0.000006838 24 1 0.000006388 -0.000000409 -0.000006022 25 1 0.000004873 0.000004526 0.000010081 26 8 -0.000053858 0.000052541 -0.000035342 27 8 -0.000024089 -0.000035399 -0.000018114 28 6 0.000037234 -0.000004919 0.000002185 29 6 -0.000029619 -0.000009118 0.000028065 30 6 0.000011260 0.000005062 -0.000022649 31 6 0.000032266 -0.000002731 0.000007627 32 6 -0.000028778 -0.000004244 0.000036618 33 6 -0.000025760 0.000020991 -0.000031390 34 1 0.000009644 -0.000003708 0.000002424 35 1 0.000008016 -0.000001160 -0.000008100 36 9 -0.000007070 0.000000151 -0.000019220 37 1 -0.000000740 0.000000882 -0.000002806 38 1 0.000007537 -0.000000123 -0.000002394 39 6 0.000070680 -0.000037099 -0.000055301 40 6 -0.000036197 0.000012834 0.000011103 41 6 0.000000158 0.000004025 0.000073703 42 6 -0.000021507 -0.000052121 -0.000007335 43 6 -0.000019031 0.000042718 -0.000010981 44 6 0.000016297 0.000000676 0.000015136 45 6 0.000022753 0.000048843 0.000027834 46 8 -0.000008390 -0.000012960 -0.000002216 47 1 -0.000024585 -0.000007324 -0.000007793 48 8 -0.000020299 -0.000024326 -0.000019096 49 1 0.000009967 -0.000006755 0.000001402 50 1 -0.000011741 -0.000014308 -0.000003604 51 8 0.000019182 0.000012004 0.000007785 52 1 -0.000014976 0.000016777 0.000008030 53 1 0.000023683 -0.000002427 0.000001059 54 1 0.000010681 0.000022112 0.000010386 55 1 -0.000001709 -0.000009788 -0.000001286 56 8 0.000004328 -0.000014723 -0.000044406 57 1 -0.000012374 -0.000010901 -0.000007464 58 1 0.000020731 0.000006312 -0.000000199 59 1 -0.000012890 -0.000001867 0.000016565 60 1 0.000011980 0.000005437 0.000033764 61 1 -0.000020847 0.000024546 0.000008084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112652 RMS 0.000029410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000131342 RMS 0.000023014 Search for a local minimum. Step number 83 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 DE= -5.13D-07 DEPred=-1.89D-06 R= 2.71D-01 Trust test= 2.71D-01 RLast= 9.34D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 1 1 -1 0 -1 0 0 0 1 1 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 -1 ITU= 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00045 0.00109 0.00143 0.00168 Eigenvalues --- 0.00235 0.00251 0.00270 0.00292 0.00416 Eigenvalues --- 0.00485 0.00495 0.00518 0.00609 0.00802 Eigenvalues --- 0.00928 0.01236 0.01392 0.01464 0.01492 Eigenvalues --- 0.01589 0.01677 0.01742 0.01764 0.01765 Eigenvalues --- 0.01767 0.01773 0.01823 0.01834 0.01873 Eigenvalues --- 0.01979 0.02174 0.02307 0.02478 0.03059 Eigenvalues --- 0.03254 0.03509 0.03643 0.03839 0.04282 Eigenvalues --- 0.04369 0.04545 0.04561 0.04692 0.04915 Eigenvalues --- 0.05147 0.05191 0.05254 0.05360 0.05422 Eigenvalues --- 0.05472 0.05491 0.05579 0.06107 0.06396 Eigenvalues --- 0.06757 0.07186 0.07368 0.07780 0.08186 Eigenvalues --- 0.08842 0.09181 0.09561 0.10229 0.12231 Eigenvalues --- 0.12725 0.13256 0.14166 0.14307 0.15067 Eigenvalues --- 0.15245 0.15478 0.15732 0.15794 0.15862 Eigenvalues --- 0.15929 0.15965 0.15999 0.16000 0.16011 Eigenvalues --- 0.16014 0.16041 0.16070 0.16182 0.16280 Eigenvalues --- 0.16514 0.16586 0.16991 0.17243 0.17577 Eigenvalues --- 0.17952 0.18065 0.18557 0.19321 0.19958 Eigenvalues --- 0.20702 0.21484 0.22050 0.22815 0.23101 Eigenvalues --- 0.23388 0.23700 0.23771 0.24175 0.24361 Eigenvalues --- 0.24693 0.24878 0.25258 0.25535 0.25608 Eigenvalues --- 0.25884 0.26196 0.26586 0.26897 0.27159 Eigenvalues --- 0.27892 0.28426 0.28533 0.28672 0.28862 Eigenvalues --- 0.29049 0.29212 0.29892 0.30411 0.31182 Eigenvalues --- 0.31806 0.32146 0.32650 0.32955 0.33494 Eigenvalues --- 0.34269 0.34353 0.34515 0.34674 0.34703 Eigenvalues --- 0.34743 0.34757 0.34796 0.34796 0.34809 Eigenvalues --- 0.34810 0.34812 0.34814 0.34818 0.34823 Eigenvalues --- 0.34825 0.34835 0.34848 0.34862 0.34901 Eigenvalues --- 0.34908 0.34986 0.35091 0.35315 0.35810 Eigenvalues --- 0.36057 0.38268 0.38660 0.39420 0.39892 Eigenvalues --- 0.40084 0.40728 0.41083 0.41578 0.41775 Eigenvalues --- 0.42236 0.42480 0.42754 0.44127 0.45603 Eigenvalues --- 0.47164 0.48970 0.51534 0.55857 0.60598 Eigenvalues --- 0.64181 0.79701 Eigenvalue 1 is 1.67D-06 Eigenvector: D21 D19 D22 D23 D20 1 -0.40370 -0.39099 -0.37371 -0.37222 -0.36100 D24 D119 D118 D117 D7 1 -0.34223 -0.10286 -0.10103 -0.09558 -0.08854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-4.02185042D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.40523 0.10199 -0.09184 0.22768 0.35694 Iteration 1 RMS(Cart)= 0.01085019 RMS(Int)= 0.00004913 Iteration 2 RMS(Cart)= 0.00008203 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90982 -0.00002 -0.00064 0.00029 -0.00035 2.90948 R2 2.91188 0.00001 0.00052 -0.00033 0.00019 2.91207 R3 2.87656 -0.00002 -0.00006 0.00014 0.00008 2.87665 R4 2.06803 0.00000 0.00006 -0.00006 0.00001 2.06804 R5 2.07093 0.00001 -0.00001 0.00004 0.00004 2.07097 R6 2.06722 -0.00001 -0.00013 0.00016 0.00003 2.06725 R7 2.07096 0.00000 -0.00001 -0.00004 -0.00005 2.07091 R8 2.07132 0.00005 0.00018 0.00009 0.00027 2.07158 R9 2.07101 0.00000 0.00003 -0.00001 0.00002 2.07103 R10 2.06837 0.00000 0.00020 -0.00010 0.00010 2.06846 R11 2.66867 -0.00013 0.00002 -0.00015 -0.00013 2.66854 R12 2.53236 0.00000 -0.00022 0.00009 -0.00013 2.53223 R13 2.67980 0.00007 -0.00003 0.00012 0.00009 2.67989 R14 2.80189 -0.00004 -0.00026 0.00002 -0.00025 2.80164 R15 2.53297 -0.00008 0.00010 -0.00051 -0.00041 2.53256 R16 2.81830 0.00001 0.00008 -0.00013 -0.00005 2.81826 R17 2.52507 0.00006 0.00011 -0.00008 0.00003 2.52510 R18 2.52001 -0.00003 0.00003 -0.00012 -0.00009 2.51992 R19 2.64969 0.00001 -0.00013 -0.00010 -0.00023 2.64946 R20 2.78153 -0.00001 0.00001 -0.00012 -0.00011 2.78142 R21 3.28602 0.00000 -0.00006 -0.00030 -0.00036 3.28566 R22 2.06180 0.00001 0.00000 0.00007 0.00007 2.06187 R23 2.05619 0.00002 -0.00001 0.00006 0.00005 2.05624 R24 2.06888 -0.00002 -0.00001 -0.00010 -0.00011 2.06877 R25 3.39898 0.00001 0.00000 0.00003 0.00004 3.39901 R26 2.76209 0.00008 0.00002 0.00069 0.00071 2.76280 R27 2.76879 -0.00004 0.00009 -0.00016 -0.00006 2.76873 R28 2.06513 0.00000 0.00001 -0.00001 0.00001 2.06513 R29 2.06177 0.00000 0.00000 0.00002 0.00002 2.06178 R30 2.05696 -0.00001 0.00000 -0.00001 -0.00001 2.05695 R31 2.65187 -0.00001 -0.00008 0.00000 -0.00008 2.65179 R32 2.65077 0.00002 0.00006 -0.00004 0.00002 2.65079 R33 2.63240 0.00003 0.00009 0.00003 0.00012 2.63252 R34 2.05111 0.00000 0.00002 0.00002 0.00003 2.05114 R35 2.62664 0.00000 -0.00002 0.00001 -0.00001 2.62663 R36 2.05034 0.00000 0.00000 0.00001 0.00000 2.05034 R37 2.62701 0.00002 0.00005 0.00005 0.00010 2.62711 R38 2.54805 0.00002 0.00004 0.00003 0.00008 2.54813 R39 2.63089 -0.00002 -0.00002 -0.00008 -0.00011 2.63079 R40 2.04965 0.00000 0.00000 0.00001 0.00000 2.04965 R41 2.04921 -0.00001 -0.00002 0.00003 0.00002 2.04922 R42 2.52757 -0.00005 -0.00006 0.00012 0.00007 2.52764 R43 2.06153 0.00000 0.00002 -0.00015 -0.00013 2.06139 R44 2.84265 -0.00002 -0.00004 -0.00011 -0.00015 2.84250 R45 2.05771 -0.00002 -0.00005 -0.00010 -0.00015 2.05756 R46 2.91200 -0.00001 0.00006 0.00018 0.00023 2.91224 R47 2.70560 0.00004 0.00004 0.00006 0.00010 2.70570 R48 2.08545 -0.00002 -0.00003 0.00001 -0.00002 2.08543 R49 2.89672 -0.00003 -0.00002 -0.00001 -0.00004 2.89668 R50 2.07136 0.00000 -0.00001 0.00000 0.00000 2.07136 R51 2.07384 0.00000 0.00000 -0.00005 -0.00006 2.07379 R52 2.91151 0.00001 0.00008 -0.00024 -0.00017 2.91134 R53 2.67626 -0.00003 -0.00010 0.00005 -0.00005 2.67621 R54 2.09056 0.00000 -0.00003 0.00012 0.00009 2.09065 R55 2.85767 0.00002 0.00000 0.00010 0.00010 2.85777 R56 2.07638 0.00000 0.00001 -0.00002 -0.00001 2.07637 R57 2.07007 -0.00001 -0.00004 -0.00001 -0.00005 2.07002 R58 2.54769 0.00002 0.00001 0.00006 0.00007 2.54776 R59 2.30148 0.00003 0.00009 0.00003 0.00012 2.30159 R60 1.84584 0.00002 0.00002 0.00014 0.00016 1.84600 R61 1.84286 0.00000 0.00001 0.00007 0.00008 1.84294 R62 1.83284 0.00002 0.00001 -0.00002 -0.00001 1.83283 A1 1.93993 0.00002 -0.00011 0.00016 0.00005 1.93998 A2 1.93337 0.00001 0.00247 -0.00065 0.00183 1.93519 A3 1.87954 0.00001 0.00052 -0.00023 0.00029 1.87982 A4 1.92508 -0.00003 -0.00201 0.00085 -0.00116 1.92392 A5 1.89302 -0.00001 -0.00025 -0.00032 -0.00057 1.89245 A6 1.89123 0.00001 -0.00063 0.00016 -0.00047 1.89076 A7 1.94348 -0.00001 -0.00015 0.00010 -0.00005 1.94344 A8 1.92956 0.00000 0.00062 -0.00017 0.00045 1.93001 A9 1.92196 0.00000 -0.00037 0.00010 -0.00027 1.92168 A10 1.88754 0.00000 -0.00028 -0.00004 -0.00032 1.88722 A11 1.88535 0.00001 0.00002 0.00020 0.00022 1.88557 A12 1.89454 0.00000 0.00016 -0.00020 -0.00003 1.89451 A13 1.94745 0.00000 0.00046 -0.00006 0.00040 1.94785 A14 1.92505 -0.00001 0.00022 -0.00028 -0.00006 1.92499 A15 1.92664 -0.00005 -0.00049 -0.00008 -0.00057 1.92607 A16 1.88616 0.00000 0.00001 -0.00007 -0.00006 1.88609 A17 1.88353 0.00004 0.00002 0.00022 0.00024 1.88377 A18 1.89343 0.00003 -0.00022 0.00028 0.00006 1.89348 A19 2.14689 -0.00005 -0.00076 0.00048 -0.00028 2.14662 A20 2.00525 0.00003 0.00067 -0.00032 0.00034 2.00559 A21 2.13103 0.00002 0.00010 -0.00016 -0.00006 2.13097 A22 2.01893 0.00001 -0.00002 -0.00005 -0.00008 2.01885 A23 2.10237 -0.00011 -0.00056 0.00040 -0.00016 2.10221 A24 2.16164 0.00010 0.00060 -0.00038 0.00022 2.16186 A25 2.11948 -0.00001 -0.00002 0.00019 0.00017 2.11965 A26 2.16661 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-1.20684 D121 2.95488 -0.00002 0.00018 -0.00151 -0.00133 2.95355 D122 0.88945 -0.00001 0.00031 -0.00159 -0.00128 0.88816 D123 2.95933 -0.00001 0.00013 -0.00186 -0.00173 2.95760 D124 0.83630 0.00001 0.00019 -0.00169 -0.00150 0.83480 D125 -1.22914 0.00002 0.00032 -0.00177 -0.00145 -1.23059 D126 0.94802 -0.00002 0.00008 -0.00176 -0.00168 0.94635 D127 -1.17500 0.00000 0.00014 -0.00159 -0.00145 -1.17645 D128 3.04274 0.00001 0.00027 -0.00166 -0.00140 3.04135 D129 -3.13761 0.00000 -0.00012 -0.00065 -0.00077 -3.13838 D130 -1.06293 0.00000 -0.00015 -0.00059 -0.00073 -1.06366 D131 1.00096 0.00001 -0.00009 -0.00055 -0.00063 1.00033 D132 -1.05657 -0.00001 -0.00017 -0.00088 -0.00105 -1.05762 D133 1.01811 -0.00001 -0.00019 -0.00082 -0.00101 1.01710 D134 3.08200 0.00000 -0.00013 -0.00078 -0.00091 3.08109 D135 1.03558 0.00000 -0.00013 -0.00097 -0.00111 1.03447 D136 3.11026 0.00000 -0.00016 -0.00091 -0.00107 3.10919 D137 -1.10904 0.00000 -0.00010 -0.00087 -0.00097 -1.11001 D138 -3.12584 0.00000 0.00013 -0.00068 -0.00055 -3.12638 D139 1.01294 -0.00001 0.00010 -0.00038 -0.00028 1.01266 D140 -1.06185 -0.00002 -0.00006 -0.00031 -0.00037 -1.06222 D141 -2.81382 -0.00001 0.00009 -0.00091 -0.00082 -2.81464 D142 0.33844 -0.00001 0.00013 -0.00075 -0.00063 0.33781 D143 1.37913 0.00000 0.00012 -0.00091 -0.00080 1.37834 D144 -1.75179 0.00000 0.00016 -0.00076 -0.00061 -1.75240 D145 -0.63166 0.00000 0.00012 -0.00099 -0.00088 -0.63253 D146 2.52060 0.00001 0.00016 -0.00084 -0.00068 2.51992 D147 -3.10781 0.00000 0.00032 0.00056 0.00088 -3.10693 D148 0.02352 0.00000 0.00028 0.00042 0.00070 0.02421 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.072397 0.001800 NO RMS Displacement 0.010856 0.001200 NO Predicted change in Energy=-7.465170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.164568 -3.207699 -0.402924 2 6 0 -0.288905 -4.142694 0.813949 3 1 0 0.020571 -3.639513 1.737015 4 1 0 -1.323260 -4.476327 0.938472 5 1 0 0.347777 -5.024268 0.678239 6 6 0 -0.541093 -3.938379 -1.706388 7 1 0 -0.403907 -3.295419 -2.583608 8 1 0 0.083787 -4.829211 -1.836902 9 1 0 -1.589706 -4.251010 -1.678363 10 6 0 -1.030169 -1.968157 -0.225357 11 6 0 -0.516287 -0.654777 -0.296605 12 6 0 -1.456620 0.385237 -0.083883 13 7 0 -2.737597 0.120719 0.208003 14 6 0 -3.116895 -1.160501 0.218554 15 7 0 -2.326627 -2.213757 0.008056 16 7 0 -4.461879 -1.427080 0.511226 17 6 0 -4.876418 -2.831112 0.663666 18 1 0 -4.220743 -3.300754 1.398524 19 1 0 -5.905619 -2.846714 1.016512 20 1 0 -4.799914 -3.384916 -0.277567 21 16 0 -5.680800 -0.320878 -0.048791 22 6 0 -5.575751 1.041153 1.121290 23 1 0 -6.359390 1.746429 0.833624 24 1 0 -5.761149 0.648720 2.122293 25 1 0 -4.585733 1.485141 1.034396 26 8 0 -5.337657 0.165995 -1.383960 27 8 0 -6.949348 -1.016034 0.184028 28 6 0 -1.127326 1.838134 -0.153168 29 6 0 -1.602922 2.699332 0.847481 30 6 0 -1.354747 4.069137 0.795673 31 6 0 -0.639971 4.574224 -0.284118 32 6 0 -0.167503 3.754100 -1.302372 33 6 0 -0.409376 2.385197 -1.226923 34 1 0 -0.044398 1.739386 -2.017902 35 1 0 0.379517 4.188691 -2.132021 36 9 0 -0.399923 5.899595 -0.347206 37 1 0 -1.705297 4.742502 1.570856 38 1 0 -2.163545 2.285245 1.679563 39 6 0 0.926582 -0.425210 -0.548452 40 6 0 1.744067 0.325214 0.198324 41 6 0 3.210353 0.508907 -0.082466 42 6 0 4.058158 -0.037666 1.082626 43 6 0 5.578009 0.020714 0.892092 44 6 0 6.079032 -0.956376 -0.188541 45 6 0 7.579584 -0.894600 -0.365954 46 8 0 7.980403 -1.417700 -1.542133 47 1 0 8.955716 -1.363960 -1.553519 48 8 0 8.368664 -0.442276 0.444084 49 1 0 5.825177 -1.982125 0.112604 50 1 0 5.604706 -0.784632 -1.160878 51 8 0 6.154061 -0.283905 2.149456 52 1 0 7.119048 -0.229852 2.019171 53 1 0 5.871826 1.043198 0.588522 54 1 0 3.822343 0.537942 1.985143 55 1 0 3.773037 -1.078529 1.281623 56 8 0 3.405790 1.914622 -0.271713 57 1 0 4.357883 2.081728 -0.351000 58 1 0 3.458721 -0.034528 -1.010284 59 1 0 1.368748 0.858243 1.070407 60 1 0 1.349473 -0.937083 -1.413949 61 1 0 0.880441 -2.890543 -0.473565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687126 0.0545119 0.0438168 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5256777117 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000375 0.000103 -0.000229 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634621 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021827 -0.000081393 -0.000103009 2 6 0.000037146 0.000063769 0.000037623 3 1 -0.000018245 0.000006392 -0.000004304 4 1 -0.000027333 -0.000007034 -0.000041980 5 1 -0.000004879 -0.000011353 -0.000003578 6 6 -0.000014631 0.000071206 0.000020754 7 1 0.000024576 -0.000032828 0.000012836 8 1 0.000003576 0.000015027 0.000010192 9 1 -0.000007590 0.000007589 0.000022345 10 6 -0.000038136 -0.000042633 -0.000030424 11 6 0.000082750 -0.000024785 0.000029610 12 6 -0.000023820 0.000028508 -0.000106490 13 7 0.000072197 0.000056050 0.000059367 14 6 -0.000032067 -0.000079816 0.000016875 15 7 -0.000004816 0.000054495 0.000024629 16 7 0.000052913 -0.000010706 -0.000003368 17 6 -0.000017415 0.000018595 0.000073427 18 1 0.000008741 0.000025200 -0.000044450 19 1 -0.000011597 -0.000022016 0.000002701 20 1 -0.000012406 -0.000007924 0.000041654 21 16 -0.000170016 0.000203768 -0.000084663 22 6 -0.000029651 0.000002567 -0.000023593 23 1 -0.000005257 0.000001524 -0.000001712 24 1 -0.000014834 0.000000240 0.000004497 25 1 0.000010314 -0.000010381 -0.000012156 26 8 0.000233818 -0.000226585 0.000113275 27 8 0.000026627 0.000068140 -0.000015813 28 6 -0.000036004 -0.000053059 0.000003240 29 6 0.000007380 -0.000010071 -0.000012439 30 6 -0.000006699 0.000002230 0.000009806 31 6 0.000007241 0.000001816 -0.000012680 32 6 -0.000000176 0.000014313 -0.000010398 33 6 -0.000015279 0.000025428 -0.000028820 34 1 0.000023897 0.000012177 -0.000005585 35 1 0.000007399 -0.000001657 -0.000009086 36 9 -0.000006261 -0.000009945 0.000015707 37 1 -0.000001633 0.000002693 0.000001679 38 1 -0.000004670 0.000016686 -0.000001067 39 6 -0.000023766 -0.000076605 -0.000051077 40 6 -0.000006511 -0.000038631 0.000108647 41 6 -0.000029725 0.000039877 0.000003558 42 6 -0.000010039 0.000034784 0.000000185 43 6 0.000036012 0.000050988 -0.000032735 44 6 -0.000051821 -0.000001865 -0.000027418 45 6 -0.000038028 -0.000062238 -0.000031709 46 8 -0.000008601 -0.000026951 0.000007761 47 1 0.000046363 0.000044413 0.000011299 48 8 0.000021365 0.000038516 0.000058657 49 1 0.000003899 -0.000002800 -0.000000941 50 1 -0.000012475 0.000009421 0.000005629 51 8 -0.000051651 -0.000051051 -0.000022440 52 1 0.000029763 0.000019434 0.000004756 53 1 0.000024921 -0.000004643 0.000042539 54 1 -0.000007752 0.000022069 -0.000020152 55 1 0.000006853 0.000001392 0.000022096 56 8 0.000001786 -0.000013131 -0.000014656 57 1 -0.000019366 -0.000013342 0.000011974 58 1 -0.000004828 -0.000007267 -0.000022544 59 1 0.000052381 0.000005337 0.000015071 60 1 -0.000066064 -0.000019921 0.000018326 61 1 -0.000009705 -0.000014017 -0.000031426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233818 RMS 0.000045876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000343589 RMS 0.000036271 Search for a local minimum. Step number 84 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 DE= 5.16D-07 DEPred=-7.47D-07 R=-6.91D-01 Trust test=-6.91D-01 RLast= 4.88D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 1 1 -1 0 -1 0 0 0 1 1 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 1 ITU= -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00000 0.00004 0.00143 0.00171 0.00234 Eigenvalues --- 0.00239 0.00261 0.00271 0.00405 0.00489 Eigenvalues --- 0.00495 0.00520 0.00531 0.00624 0.00841 Eigenvalues --- 0.01222 0.01281 0.01389 0.01461 0.01579 Eigenvalues --- 0.01591 0.01679 0.01762 0.01764 0.01766 Eigenvalues --- 0.01769 0.01799 0.01813 0.01845 0.01903 Eigenvalues --- 0.02078 0.02275 0.02438 0.02605 0.03128 Eigenvalues --- 0.03152 0.03459 0.03682 0.03832 0.04322 Eigenvalues --- 0.04352 0.04558 0.04608 0.04709 0.04920 Eigenvalues --- 0.05144 0.05193 0.05268 0.05362 0.05422 Eigenvalues --- 0.05467 0.05513 0.05586 0.06108 0.06410 Eigenvalues --- 0.06987 0.07317 0.07425 0.07868 0.08412 Eigenvalues --- 0.08824 0.09191 0.09755 0.11083 0.12084 Eigenvalues --- 0.12678 0.13707 0.14136 0.14537 0.15173 Eigenvalues --- 0.15359 0.15669 0.15724 0.15775 0.15924 Eigenvalues --- 0.15946 0.15983 0.16000 0.16004 0.16015 Eigenvalues --- 0.16019 0.16042 0.16093 0.16251 0.16387 Eigenvalues --- 0.16526 0.16710 0.17148 0.17441 0.17582 Eigenvalues --- 0.17999 0.18107 0.18550 0.19496 0.20184 Eigenvalues --- 0.20770 0.21495 0.22122 0.22902 0.23053 Eigenvalues --- 0.23426 0.23746 0.24014 0.24277 0.24474 Eigenvalues --- 0.24746 0.25088 0.25297 0.25420 0.25605 Eigenvalues --- 0.25871 0.26060 0.26758 0.27024 0.27071 Eigenvalues --- 0.27936 0.28458 0.28510 0.28702 0.28893 Eigenvalues --- 0.29118 0.29393 0.29923 0.30529 0.31365 Eigenvalues --- 0.31950 0.32501 0.32603 0.33262 0.34080 Eigenvalues --- 0.34325 0.34380 0.34505 0.34678 0.34703 Eigenvalues --- 0.34762 0.34773 0.34788 0.34799 0.34807 Eigenvalues --- 0.34809 0.34812 0.34815 0.34818 0.34820 Eigenvalues --- 0.34828 0.34832 0.34853 0.34886 0.34905 Eigenvalues --- 0.34938 0.34992 0.35341 0.35393 0.35581 Eigenvalues --- 0.36036 0.38304 0.38723 0.39629 0.39865 Eigenvalues --- 0.40079 0.40621 0.40849 0.41679 0.41810 Eigenvalues --- 0.42126 0.42742 0.43462 0.44041 0.45666 Eigenvalues --- 0.47753 0.49536 0.50953 0.55542 0.59914 Eigenvalues --- 0.65594 0.79654 Eigenvalue 1 is 1.95D-06 Eigenvector: D19 D21 D23 D20 D22 1 -0.43259 -0.42457 -0.40478 -0.37675 -0.36873 D24 D35 D36 D37 D38 1 -0.34894 0.08780 0.07859 0.06226 0.05305 Eigenvalue 2 is 4.34D-05 Eigenvector: D143 D4 D144 D145 D6 1 0.20586 -0.19346 0.19314 0.19110 -0.18030 D146 D141 D5 D7 D142 1 0.17838 0.17657 -0.17623 -0.17035 0.16385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-8.63041067D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.16838 0.35737 0.22062 0.00451 0.24912 Iteration 1 RMS(Cart)= 0.00326404 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90948 -0.00005 -0.00018 0.00009 -0.00009 2.90938 R2 2.91207 0.00007 0.00021 0.00006 0.00027 2.91234 R3 2.87665 -0.00004 -0.00007 -0.00002 -0.00009 2.87656 R4 2.06804 0.00003 0.00004 -0.00002 0.00002 2.06806 R5 2.07097 -0.00001 -0.00003 0.00001 -0.00002 2.07095 R6 2.06725 -0.00005 -0.00013 0.00001 -0.00012 2.06713 R7 2.07091 0.00001 0.00003 -0.00003 0.00000 2.07092 R8 2.07158 -0.00004 -0.00010 0.00001 -0.00009 2.07150 R9 2.07103 0.00000 0.00000 -0.00002 -0.00002 2.07102 R10 2.06846 0.00001 0.00006 -0.00004 0.00002 2.06849 R11 2.66854 -0.00006 0.00009 -0.00011 -0.00002 2.66852 R12 2.53223 0.00007 -0.00004 0.00007 0.00003 2.53227 R13 2.67989 0.00006 -0.00004 0.00002 -0.00002 2.67986 R14 2.80164 0.00004 0.00007 0.00000 0.00007 2.80171 R15 2.53256 0.00013 0.00032 0.00013 0.00044 2.53301 R16 2.81826 0.00004 0.00009 0.00000 0.00009 2.81834 R17 2.52510 0.00006 0.00005 0.00013 0.00018 2.52528 R18 2.51992 0.00001 0.00009 0.00004 0.00012 2.52004 R19 2.64946 0.00010 0.00013 0.00006 0.00020 2.64966 R20 2.78142 0.00007 0.00008 0.00008 0.00016 2.78158 R21 3.28566 0.00006 0.00026 0.00004 0.00030 3.28596 R22 2.06187 -0.00003 -0.00007 0.00000 -0.00007 2.06180 R23 2.05624 -0.00002 -0.00003 0.00004 0.00001 2.05625 R24 2.06877 0.00003 0.00008 -0.00007 0.00001 2.06878 R25 3.39901 -0.00001 -0.00004 0.00003 -0.00001 3.39901 R26 2.76280 -0.00034 -0.00054 -0.00025 -0.00079 2.76201 R27 2.76873 0.00002 0.00006 0.00004 0.00010 2.76883 R28 2.06513 0.00000 0.00000 0.00001 0.00001 2.06514 R29 2.06178 -0.00001 -0.00002 0.00000 -0.00002 2.06176 R30 2.05695 0.00001 0.00001 -0.00004 -0.00003 2.05692 R31 2.65179 0.00000 0.00004 -0.00002 0.00002 2.65181 R32 2.65079 0.00005 0.00003 0.00005 0.00008 2.65088 R33 2.63252 -0.00001 -0.00005 0.00002 -0.00003 2.63249 R34 2.05114 -0.00001 -0.00002 0.00000 -0.00002 2.05112 R35 2.62663 -0.00001 0.00000 -0.00002 -0.00002 2.62661 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62711 -0.00001 -0.00005 0.00002 -0.00003 2.62708 R38 2.54813 -0.00002 -0.00005 -0.00004 -0.00008 2.54804 R39 2.63079 0.00002 0.00007 -0.00001 0.00006 2.63084 R40 2.04965 0.00000 -0.00001 0.00000 -0.00001 2.04964 R41 2.04922 -0.00002 -0.00003 -0.00002 -0.00005 2.04917 R42 2.52764 -0.00010 -0.00011 -0.00024 -0.00035 2.52729 R43 2.06139 0.00006 0.00012 0.00009 0.00020 2.06160 R44 2.84250 0.00002 0.00005 0.00006 0.00011 2.84262 R45 2.05756 0.00004 0.00008 0.00003 0.00012 2.05767 R46 2.91224 -0.00007 -0.00020 0.00001 -0.00019 2.91204 R47 2.70570 -0.00001 -0.00006 0.00011 0.00005 2.70575 R48 2.08543 -0.00001 0.00000 -0.00003 -0.00003 2.08540 R49 2.89668 -0.00001 -0.00001 -0.00011 -0.00012 2.89657 R50 2.07136 0.00000 0.00001 -0.00002 -0.00001 2.07135 R51 2.07379 0.00002 0.00004 0.00004 0.00008 2.07387 R52 2.91134 0.00003 0.00015 0.00001 0.00017 2.91151 R53 2.67621 0.00003 -0.00003 0.00034 0.00031 2.67652 R54 2.09065 -0.00004 -0.00007 -0.00010 -0.00017 2.09048 R55 2.85777 -0.00003 -0.00008 -0.00002 -0.00011 2.85766 R56 2.07637 0.00000 0.00001 0.00000 0.00001 2.07638 R57 2.07002 0.00001 0.00002 0.00002 0.00005 2.07007 R58 2.54776 -0.00003 -0.00007 0.00000 -0.00007 2.54769 R59 2.30159 -0.00006 -0.00004 0.00008 0.00004 2.30163 R60 1.84600 -0.00006 -0.00012 0.00000 -0.00012 1.84588 R61 1.84294 -0.00003 -0.00005 0.00004 -0.00001 1.84293 R62 1.83283 0.00001 0.00002 0.00002 0.00004 1.83287 A1 1.93998 0.00000 -0.00016 -0.00002 -0.00018 1.93980 A2 1.93519 0.00001 0.00013 -0.00053 -0.00040 1.93480 A3 1.87982 0.00000 0.00018 0.00011 0.00029 1.88012 A4 1.92392 -0.00003 -0.00040 0.00005 -0.00036 1.92356 A5 1.89245 0.00002 0.00028 -0.00004 0.00024 1.89269 A6 1.89076 0.00001 -0.00001 0.00046 0.00045 1.89121 A7 1.94344 -0.00002 -0.00008 0.00001 -0.00007 1.94337 A8 1.93001 -0.00001 0.00006 -0.00009 -0.00003 1.92998 A9 1.92168 0.00001 0.00000 -0.00001 -0.00001 1.92168 A10 1.88722 0.00001 0.00004 0.00009 0.00013 1.88735 A11 1.88557 0.00000 -0.00015 -0.00001 -0.00016 1.88540 A12 1.89451 0.00001 0.00013 0.00002 0.00015 1.89465 A13 1.94785 -0.00003 0.00001 -0.00018 -0.00017 1.94768 A14 1.92499 0.00002 0.00018 -0.00004 0.00013 1.92512 A15 1.92607 0.00002 0.00012 -0.00002 0.00010 1.92617 A16 1.88609 0.00000 0.00005 -0.00003 0.00003 1.88612 A17 1.88377 0.00000 -0.00015 0.00020 0.00005 1.88382 A18 1.89348 -0.00002 -0.00023 0.00008 -0.00014 1.89334 A19 2.14662 -0.00008 -0.00031 0.00017 -0.00013 2.14649 A20 2.00559 0.00004 0.00018 -0.00007 0.00011 2.00571 A21 2.13097 0.00005 0.00012 -0.00010 0.00002 2.13099 A22 2.01885 0.00003 0.00006 0.00008 0.00013 2.01899 A23 2.10221 -0.00014 -0.00032 0.00009 -0.00023 2.10197 A24 2.16186 0.00011 0.00029 -0.00016 0.00013 2.16199 A25 2.11965 -0.00007 -0.00019 0.00003 -0.00017 2.11948 A26 2.16648 0.00006 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0.00133 -0.00178 -0.00045 -1.20729 D121 2.95355 -0.00001 0.00115 -0.00167 -0.00052 2.95303 D122 0.88816 -0.00001 0.00115 -0.00162 -0.00047 0.88769 D123 2.95760 0.00000 0.00146 -0.00125 0.00021 2.95781 D124 0.83480 0.00001 0.00128 -0.00114 0.00014 0.83494 D125 -1.23059 0.00002 0.00129 -0.00109 0.00019 -1.23040 D126 0.94635 -0.00001 0.00137 -0.00136 0.00001 0.94635 D127 -1.17645 0.00000 0.00119 -0.00125 -0.00006 -1.17651 D128 3.04135 0.00000 0.00119 -0.00120 -0.00001 3.04134 D129 -3.13838 0.00001 0.00070 -0.00036 0.00035 -3.13803 D130 -1.06366 -0.00001 0.00064 -0.00061 0.00004 -1.06362 D131 1.00033 -0.00001 0.00061 -0.00060 0.00002 1.00034 D132 -1.05762 0.00003 0.00091 -0.00031 0.00061 -1.05701 D133 1.01710 0.00001 0.00085 -0.00055 0.00030 1.01740 D134 3.08109 0.00002 0.00083 -0.00055 0.00028 3.08137 D135 1.03447 0.00002 0.00095 -0.00021 0.00074 1.03521 D136 3.10919 0.00000 0.00089 -0.00046 0.00043 3.10962 D137 -1.11001 0.00001 0.00086 -0.00045 0.00041 -1.10960 D138 -3.12638 0.00002 0.00032 -0.00064 -0.00031 -3.12670 D139 1.01266 0.00001 0.00014 -0.00054 -0.00040 1.01226 D140 -1.06222 0.00000 0.00017 -0.00083 -0.00066 -1.06288 D141 -2.81464 0.00000 0.00053 0.00116 0.00169 -2.81294 D142 0.33781 0.00000 0.00039 0.00107 0.00146 0.33928 D143 1.37834 0.00001 0.00053 0.00160 0.00213 1.38047 D144 -1.75240 0.00001 0.00040 0.00150 0.00190 -1.75050 D145 -0.63253 0.00001 0.00058 0.00149 0.00207 -0.63046 D146 2.51992 0.00001 0.00045 0.00139 0.00184 2.52176 D147 -3.10693 -0.00002 -0.00075 -0.00034 -0.00108 -3.10802 D148 0.02421 -0.00002 -0.00062 -0.00024 -0.00086 0.02335 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.016245 0.001800 NO RMS Displacement 0.003264 0.001200 NO Predicted change in Energy=-1.206360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.166833 -3.210003 -0.399627 2 6 0 -0.294648 -4.145383 0.816527 3 1 0 0.015528 -3.643576 1.740094 4 1 0 -1.329941 -4.476292 0.939971 5 1 0 0.339913 -5.028492 0.680849 6 6 0 -0.542780 -3.939634 -1.704016 7 1 0 -0.403821 -3.296264 -2.580598 8 1 0 0.081137 -4.831147 -1.834418 9 1 0 -1.591780 -4.251132 -1.677421 10 6 0 -1.031603 -1.969844 -0.222719 11 6 0 -0.516554 -0.656928 -0.293859 12 6 0 -1.456153 0.384065 -0.082767 13 7 0 -2.737798 0.120632 0.208242 14 6 0 -3.118251 -1.160347 0.218712 15 7 0 -2.328582 -2.214308 0.009090 16 7 0 -4.464010 -1.425608 0.509508 17 6 0 -4.880662 -2.829242 0.660666 18 1 0 -4.225613 -3.300263 1.395147 19 1 0 -5.909827 -2.843686 1.013674 20 1 0 -4.804951 -3.382371 -0.281033 21 16 0 -5.681082 -0.316768 -0.049808 22 6 0 -5.573596 1.044329 1.121133 23 1 0 -6.355881 1.751216 0.833710 24 1 0 -5.759892 0.651610 2.121848 25 1 0 -4.582763 1.486553 1.034748 26 8 0 -5.337168 0.170019 -1.384353 27 8 0 -6.950900 -1.009937 0.182347 28 6 0 -1.125598 1.836704 -0.152472 29 6 0 -1.600589 2.698381 0.848069 30 6 0 -1.351827 4.068052 0.795913 31 6 0 -0.637115 4.572585 -0.284167 32 6 0 -0.165390 3.752090 -1.302444 33 6 0 -0.408040 2.383305 -1.226782 34 1 0 -0.043969 1.737224 -2.017922 35 1 0 0.381676 4.186336 -2.132239 36 9 0 -0.395740 5.897677 -0.347112 37 1 0 -1.701834 4.741745 1.571056 38 1 0 -2.161449 2.284810 1.680235 39 6 0 0.926598 -0.428959 -0.545746 40 6 0 1.744180 0.323007 0.199040 41 6 0 3.210208 0.506553 -0.083513 42 6 0 4.059144 -0.036192 1.082410 43 6 0 5.578734 0.022663 0.890440 44 6 0 6.079564 -0.957643 -0.187493 45 6 0 7.579919 -0.895755 -0.366051 46 8 0 7.979916 -1.420487 -1.541744 47 1 0 8.955088 -1.365639 -1.554394 48 8 0 8.369437 -0.441830 0.442693 49 1 0 5.826505 -1.982462 0.117480 50 1 0 5.604425 -0.789563 -1.160101 51 8 0 6.156446 -0.277357 2.148334 52 1 0 7.121303 -0.223339 2.017091 53 1 0 5.871082 1.044413 0.583328 54 1 0 3.823922 0.542414 1.983156 55 1 0 3.774594 -1.076550 1.285068 56 8 0 3.405215 1.911796 -0.276863 57 1 0 4.357242 2.078381 -0.358260 58 1 0 3.458040 -0.039401 -1.009973 59 1 0 1.368976 0.858265 1.069883 60 1 0 1.349449 -0.942869 -1.410191 61 1 0 0.878704 -2.894183 -0.468570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687770 0.0545038 0.0438132 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5295573506 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 -0.000004 0.000177 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1968.75634692 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065423 -0.000021133 0.000051959 2 6 -0.000031195 -0.000015912 0.000007934 3 1 0.000004582 0.000007759 -0.000003409 4 1 -0.000017063 0.000000108 -0.000016110 5 1 -0.000002234 -0.000013097 0.000007209 6 6 -0.000007419 0.000026461 -0.000008218 7 1 0.000004980 -0.000004527 0.000007621 8 1 -0.000001657 -0.000000155 -0.000000970 9 1 0.000004413 0.000000011 -0.000000993 10 6 -0.000020995 0.000041482 -0.000065094 11 6 -0.000012605 0.000001715 0.000016866 12 6 0.000092518 0.000016800 0.000042532 13 7 -0.000075768 -0.000012842 -0.000017355 14 6 -0.000035704 -0.000003104 -0.000011274 15 7 0.000048730 0.000030130 0.000024334 16 7 0.000019692 -0.000050685 -0.000056866 17 6 0.000000343 0.000011111 -0.000015433 18 1 -0.000003388 0.000007221 -0.000022745 19 1 -0.000016066 0.000001984 -0.000000736 20 1 -0.000010125 -0.000005374 0.000037184 21 16 0.000073821 -0.000088492 0.000186704 22 6 0.000000969 0.000013687 -0.000005774 23 1 0.000001516 -0.000003727 0.000001238 24 1 -0.000002639 0.000001160 0.000006663 25 1 -0.000003857 -0.000002901 -0.000006794 26 8 -0.000074303 0.000074656 -0.000095690 27 8 0.000009005 0.000004591 -0.000075608 28 6 0.000011423 0.000026680 0.000018757 29 6 0.000002955 0.000000513 -0.000005404 30 6 -0.000004445 0.000005647 0.000005462 31 6 -0.000007946 -0.000070017 -0.000013546 32 6 -0.000001164 0.000016417 0.000023071 33 6 0.000010509 -0.000012237 -0.000015018 34 1 -0.000002384 -0.000000760 -0.000002846 35 1 0.000000736 0.000002460 -0.000000858 36 9 0.000007125 0.000032478 -0.000011351 37 1 -0.000001101 0.000000628 0.000002761 38 1 -0.000004081 -0.000004351 -0.000000093 39 6 -0.000048149 0.000093868 0.000088327 40 6 0.000019627 -0.000096634 -0.000121862 41 6 0.000009187 0.000013853 0.000026118 42 6 0.000027247 -0.000045530 0.000002638 43 6 -0.000008144 -0.000072841 -0.000001020 44 6 -0.000000287 -0.000018862 -0.000003350 45 6 -0.000001313 -0.000050900 -0.000067863 46 8 -0.000001538 0.000001390 0.000003999 47 1 -0.000001467 -0.000006081 0.000001724 48 8 -0.000023172 0.000062144 0.000063421 49 1 -0.000001179 0.000002128 0.000003607 50 1 0.000005620 -0.000010531 -0.000004988 51 8 -0.000005924 0.000070550 0.000018579 52 1 0.000002831 0.000060476 0.000011483 53 1 -0.000011730 -0.000015028 -0.000013025 54 1 0.000009569 0.000008334 0.000007249 55 1 -0.000000073 0.000008965 -0.000007810 56 8 -0.000017301 -0.000011112 0.000006836 57 1 0.000008517 0.000012317 0.000003145 58 1 -0.000005130 0.000000347 -0.000013745 59 1 -0.000005244 -0.000009479 0.000011431 60 1 0.000015247 -0.000014752 0.000015633 61 1 0.000010204 0.000002993 -0.000018639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186704 RMS 0.000034142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000135048 RMS 0.000021446 Search for a local minimum. Step number 85 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 85 DE= -7.08D-07 DEPred=-1.21D-06 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4090D-02 3.4541D-02 Trust test= 5.87D-01 RLast= 1.15D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 -1 0 1 1 -1 0 -1 0 0 0 1 1 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 -1 ITU= 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00000 0.00052 0.00072 0.00174 0.00207 Eigenvalues --- 0.00233 0.00256 0.00257 0.00369 0.00434 Eigenvalues --- 0.00496 0.00511 0.00553 0.00619 0.00718 Eigenvalues --- 0.01016 0.01296 0.01436 0.01482 0.01545 Eigenvalues --- 0.01656 0.01719 0.01763 0.01764 0.01766 Eigenvalues --- 0.01772 0.01796 0.01836 0.01885 0.01948 Eigenvalues --- 0.02057 0.02273 0.02324 0.02633 0.03077 Eigenvalues --- 0.03276 0.03408 0.03623 0.03945 0.04313 Eigenvalues --- 0.04342 0.04462 0.04601 0.04713 0.04904 Eigenvalues --- 0.05110 0.05156 0.05188 0.05293 0.05420 Eigenvalues --- 0.05429 0.05495 0.05577 0.06096 0.06415 Eigenvalues --- 0.07024 0.07209 0.07448 0.07718 0.08502 Eigenvalues --- 0.08948 0.09122 0.09650 0.10024 0.11779 Eigenvalues --- 0.12571 0.13267 0.14259 0.14708 0.14915 Eigenvalues --- 0.15321 0.15556 0.15706 0.15814 0.15844 Eigenvalues --- 0.15934 0.15996 0.16000 0.16010 0.16012 Eigenvalues --- 0.16029 0.16061 0.16075 0.16124 0.16230 Eigenvalues --- 0.16470 0.16751 0.16919 0.17221 0.17420 Eigenvalues --- 0.17721 0.18074 0.18447 0.19031 0.20162 Eigenvalues --- 0.20465 0.21222 0.21661 0.22091 0.22961 Eigenvalues --- 0.23165 0.23384 0.23875 0.24243 0.24481 Eigenvalues --- 0.24765 0.25088 0.25205 0.25310 0.25565 Eigenvalues --- 0.25914 0.26056 0.26602 0.26806 0.26992 Eigenvalues --- 0.27652 0.28004 0.28333 0.28472 0.28768 Eigenvalues --- 0.28848 0.29200 0.29691 0.30171 0.30473 Eigenvalues --- 0.31618 0.32099 0.32571 0.33291 0.33357 Eigenvalues --- 0.34249 0.34311 0.34504 0.34591 0.34690 Eigenvalues --- 0.34701 0.34765 0.34772 0.34795 0.34805 Eigenvalues --- 0.34808 0.34811 0.34815 0.34815 0.34817 Eigenvalues --- 0.34822 0.34837 0.34847 0.34884 0.34901 Eigenvalues --- 0.34922 0.35001 0.35107 0.35298 0.35585 Eigenvalues --- 0.35758 0.37869 0.38321 0.38765 0.39789 Eigenvalues --- 0.40112 0.40329 0.40804 0.41285 0.41727 Eigenvalues --- 0.41839 0.42316 0.42731 0.44120 0.44716 Eigenvalues --- 0.46767 0.48668 0.52782 0.54819 0.58913 Eigenvalues --- 0.68420 0.78802 Eigenvalue 1 is 4.15D-06 Eigenvector: D19 D21 D23 D20 D22 1 0.38859 0.38577 0.36587 0.36207 0.35925 D24 D117 D118 D119 D3 1 0.33935 0.10951 0.10543 0.09975 0.09205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-3.60615024D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.24210 0.14326 0.44830 -0.09534 0.26167 Iteration 1 RMS(Cart)= 0.01346848 RMS(Int)= 0.00006310 Iteration 2 RMS(Cart)= 0.00010921 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90938 0.00000 0.00008 0.00016 0.00024 2.90962 R2 2.91234 0.00001 -0.00007 0.00052 0.00045 2.91279 R3 2.87656 0.00001 0.00006 -0.00020 -0.00014 2.87641 R4 2.06806 0.00001 0.00005 -0.00065 -0.00060 2.06746 R5 2.07095 0.00000 -0.00002 -0.00001 -0.00003 2.07092 R6 2.06713 -0.00002 -0.00001 -0.00034 -0.00035 2.06678 R7 2.07092 0.00001 0.00003 0.00004 0.00007 2.07099 R8 2.07150 -0.00001 -0.00012 0.00006 -0.00007 2.07143 R9 2.07102 0.00000 0.00000 0.00002 0.00002 2.07104 R10 2.06849 0.00000 -0.00005 0.00004 -0.00001 2.06848 R11 2.66852 -0.00003 0.00011 0.00056 0.00067 2.66919 R12 2.53227 0.00000 0.00006 -0.00026 -0.00020 2.53207 R13 2.67986 0.00002 -0.00005 -0.00023 -0.00029 2.67958 R14 2.80171 0.00001 0.00006 -0.00039 -0.00034 2.80137 R15 2.53301 -0.00009 -0.00023 0.00021 -0.00002 2.53299 R16 2.81834 0.00000 -0.00004 0.00022 0.00018 2.81852 R17 2.52528 -0.00003 -0.00021 0.00050 0.00030 2.52558 R18 2.52004 -0.00005 -0.00004 0.00004 0.00000 2.52005 R19 2.64966 -0.00005 0.00005 -0.00029 -0.00024 2.64942 R20 2.78158 0.00000 -0.00004 0.00027 0.00023 2.78181 R21 3.28596 0.00000 -0.00008 0.00007 -0.00001 3.28595 R22 2.06180 -0.00001 0.00001 -0.00006 -0.00005 2.06176 R23 2.05625 -0.00001 -0.00003 -0.00011 -0.00013 2.05611 R24 2.06878 0.00002 0.00007 0.00007 0.00014 2.06892 R25 3.39901 -0.00001 -0.00001 -0.00014 -0.00016 3.39885 R26 2.76201 0.00013 0.00019 -0.00008 0.00011 2.76212 R27 2.76883 -0.00006 -0.00012 0.00004 -0.00007 2.76876 R28 2.06514 0.00000 -0.00002 0.00000 -0.00002 2.06512 R29 2.06176 0.00000 0.00001 -0.00005 -0.00004 2.06172 R30 2.05692 0.00001 0.00003 0.00003 0.00006 2.05698 R31 2.65181 0.00000 0.00001 -0.00037 -0.00036 2.65145 R32 2.65088 0.00000 -0.00005 0.00023 0.00018 2.65106 R33 2.63249 0.00000 -0.00004 0.00011 0.00008 2.63257 R34 2.05112 0.00000 -0.00001 -0.00001 -0.00001 2.05111 R35 2.62661 0.00000 0.00000 -0.00001 -0.00001 2.62660 R36 2.05034 0.00000 -0.00001 0.00000 -0.00001 2.05033 R37 2.62708 0.00000 -0.00001 -0.00003 -0.00005 2.62703 R38 2.54804 0.00002 0.00002 0.00009 0.00011 2.54815 R39 2.63084 -0.00001 -0.00001 0.00012 0.00011 2.63096 R40 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04964 R41 2.04917 0.00000 0.00003 -0.00006 -0.00003 2.04915 R42 2.52729 0.00014 0.00030 -0.00106 -0.00076 2.52653 R43 2.06160 -0.00001 -0.00008 0.00017 0.00009 2.06169 R44 2.84262 -0.00002 -0.00001 0.00056 0.00056 2.84318 R45 2.05767 -0.00001 -0.00001 0.00021 0.00020 2.05788 R46 2.91204 0.00001 0.00001 -0.00036 -0.00035 2.91169 R47 2.70575 -0.00001 -0.00009 -0.00100 -0.00108 2.70467 R48 2.08540 0.00000 0.00001 0.00020 0.00021 2.08561 R49 2.89657 0.00002 0.00007 0.00008 0.00015 2.89672 R50 2.07135 0.00000 0.00001 0.00008 0.00009 2.07144 R51 2.07387 -0.00001 -0.00003 0.00004 0.00001 2.07388 R52 2.91151 0.00001 -0.00004 0.00057 0.00052 2.91203 R53 2.67652 -0.00013 -0.00023 -0.00135 -0.00158 2.67494 R54 2.09048 0.00001 0.00005 -0.00006 0.00000 2.09048 R55 2.85766 0.00002 0.00003 -0.00030 -0.00026 2.85740 R56 2.07638 0.00000 0.00000 0.00006 0.00005 2.07643 R57 2.07007 -0.00001 0.00000 -0.00026 -0.00026 2.06981 R58 2.54769 0.00000 0.00002 -0.00016 -0.00015 2.54755 R59 2.30163 -0.00009 -0.00015 0.00028 0.00013 2.30176 R60 1.84588 0.00000 0.00000 -0.00032 -0.00033 1.84555 R61 1.84293 -0.00004 -0.00006 -0.00005 -0.00011 1.84282 R62 1.83287 -0.00001 -0.00004 0.00007 0.00004 1.83291 A1 1.93980 -0.00001 0.00006 0.00018 0.00024 1.94004 A2 1.93480 0.00005 -0.00008 -0.00036 -0.00044 1.93436 A3 1.88012 -0.00002 -0.00029 -0.00058 -0.00087 1.87925 A4 1.92356 -0.00003 0.00043 0.00045 0.00089 1.92445 A5 1.89269 0.00002 0.00009 -0.00020 -0.00011 1.89257 A6 1.89121 -0.00002 -0.00024 0.00050 0.00026 1.89147 A7 1.94337 -0.00001 0.00005 0.00034 0.00039 1.94376 A8 1.92998 -0.00001 -0.00016 -0.00073 -0.00089 1.92909 A9 1.92168 0.00002 0.00014 0.00012 0.00026 1.92194 A10 1.88735 0.00001 0.00000 -0.00003 -0.00004 1.88731 A11 1.88540 0.00000 0.00001 0.00029 0.00029 1.88570 A12 1.89465 0.00000 -0.00005 0.00003 -0.00001 1.89464 A13 1.94768 0.00000 -0.00003 -0.00046 -0.00049 1.94719 A14 1.92512 0.00000 0.00000 -0.00017 -0.00016 1.92496 A15 1.92617 -0.00001 0.00013 0.00023 0.00037 1.92654 A16 1.88612 0.00000 -0.00002 -0.00053 -0.00055 1.88557 A17 1.88382 0.00000 -0.00011 0.00078 0.00067 1.88449 A18 1.89334 0.00000 0.00001 0.00016 0.00018 1.89352 A19 2.14649 -0.00003 -0.00003 0.00095 0.00092 2.14741 A20 2.00571 0.00002 0.00005 -0.00087 -0.00083 2.00488 A21 2.13099 0.00002 -0.00002 -0.00008 -0.00010 2.13089 A22 2.01899 -0.00001 -0.00004 0.00007 0.00003 2.01902 A23 2.10197 -0.00005 0.00014 0.00002 0.00016 2.10214 A24 2.16199 0.00006 -0.00011 -0.00012 -0.00022 2.16177 A25 2.11948 -0.00001 0.00003 0.00010 0.00012 2.11961 A26 2.16660 0.00003 -0.00007 -0.00047 -0.00055 2.16606 A27 1.99709 -0.00002 0.00005 0.00038 0.00043 1.99751 A28 2.05140 0.00002 0.00005 -0.00022 -0.00018 2.05122 A29 2.19912 0.00003 0.00011 0.00010 0.00021 2.19933 A30 2.04455 -0.00001 0.00003 0.00006 0.00009 2.04463 A31 2.03916 -0.00002 -0.00014 -0.00014 -0.00028 2.03888 A32 2.04445 -0.00004 -0.00011 0.00007 -0.00004 2.04441 A33 2.06392 -0.00003 -0.00020 -0.00015 -0.00035 2.06357 A34 2.07651 -0.00002 -0.00012 0.00014 0.00002 2.07653 A35 2.02973 0.00004 0.00014 0.00066 0.00079 2.03053 A36 1.88689 -0.00004 -0.00016 0.00004 -0.00012 1.88678 A37 1.88988 0.00001 -0.00002 0.00004 0.00002 1.88990 A38 1.95400 0.00005 0.00035 -0.00015 0.00021 1.95421 A39 1.92168 0.00001 0.00002 -0.00014 -0.00012 1.92156 A40 1.89592 -0.00001 -0.00012 -0.00001 -0.00014 1.89578 A41 1.91534 -0.00002 -0.00007 0.00021 0.00014 1.91548 A42 1.80423 -0.00002 -0.00022 -0.00003 -0.00025 1.80398 A43 1.91919 0.00001 0.00005 0.00042 0.00047 1.91966 A44 1.82755 0.00005 0.00028 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-1.20729 0.00000 0.00134 -0.00225 -0.00092 -1.20821 D121 2.95303 0.00000 0.00130 -0.00211 -0.00081 2.95222 D122 0.88769 0.00001 0.00125 -0.00205 -0.00080 0.88689 D123 2.95781 0.00000 0.00110 -0.00209 -0.00099 2.95682 D124 0.83494 0.00000 0.00106 -0.00195 -0.00089 0.83405 D125 -1.23040 0.00001 0.00101 -0.00189 -0.00087 -1.23127 D126 0.94635 -0.00001 0.00110 -0.00225 -0.00116 0.94520 D127 -1.17651 0.00000 0.00106 -0.00211 -0.00105 -1.17756 D128 3.04134 0.00000 0.00101 -0.00205 -0.00104 3.04030 D129 -3.13803 0.00001 0.00019 0.00188 0.00207 -3.13597 D130 -1.06362 0.00001 0.00035 0.00117 0.00152 -1.06211 D131 1.00034 0.00001 0.00031 0.00157 0.00188 1.00222 D132 -1.05701 0.00000 0.00013 0.00152 0.00165 -1.05535 D133 1.01740 0.00000 0.00029 0.00081 0.00111 1.01851 D134 3.08137 0.00000 0.00025 0.00122 0.00147 3.08283 D135 1.03521 -0.00001 0.00010 0.00158 0.00168 1.03689 D136 3.10962 0.00000 0.00026 0.00087 0.00114 3.11076 D137 -1.10960 -0.00001 0.00022 0.00128 0.00150 -1.10810 D138 -3.12670 0.00001 0.00068 -0.00182 -0.00115 -3.12784 D139 1.01226 -0.00001 0.00061 -0.00163 -0.00102 1.01124 D140 -1.06288 0.00001 0.00078 -0.00173 -0.00096 -1.06384 D141 -2.81294 0.00000 -0.00060 -0.00027 -0.00087 -2.81381 D142 0.33928 0.00001 -0.00055 -0.00005 -0.00059 0.33868 D143 1.38047 -0.00001 -0.00082 0.00033 -0.00049 1.37998 D144 -1.75050 0.00000 -0.00077 0.00055 -0.00022 -1.75071 D145 -0.63046 0.00000 -0.00076 -0.00036 -0.00113 -0.63159 D146 2.52176 0.00000 -0.00071 -0.00014 -0.00085 2.52091 D147 -3.10802 0.00001 0.00024 0.00062 0.00086 -3.10715 D148 0.02335 0.00000 0.00019 0.00040 0.00059 0.02394 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.081030 0.001800 NO RMS Displacement 0.013474 0.001200 NO Predicted change in Energy=-9.074718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.157657 -3.203694 -0.413266 2 6 0 -0.261056 -4.128458 0.813442 3 1 0 0.064546 -3.618012 1.726894 4 1 0 -1.293286 -4.459731 0.958095 5 1 0 0.372409 -5.011821 0.674052 6 6 0 -0.550473 -3.947161 -1.705091 7 1 0 -0.429786 -3.310306 -2.589062 8 1 0 0.077627 -4.835306 -1.838447 9 1 0 -1.596669 -4.265653 -1.658548 10 6 0 -1.025158 -1.966055 -0.232772 11 6 0 -0.514190 -0.650973 -0.300324 12 6 0 -1.456953 0.386335 -0.086232 13 7 0 -2.737340 0.118198 0.205967 14 6 0 -3.113267 -1.164290 0.215204 15 7 0 -2.320791 -2.215209 0.000945 16 7 0 -4.457125 -1.434930 0.509204 17 6 0 -4.867977 -2.840637 0.658139 18 1 0 -4.207730 -3.311311 1.388137 19 1 0 -5.895281 -2.859916 1.016083 20 1 0 -4.794620 -3.390948 -0.285482 21 16 0 -5.679547 -0.328125 -0.042400 22 6 0 -5.572003 1.029257 1.132713 23 1 0 -6.357601 1.734480 0.850331 24 1 0 -5.753369 0.632613 2.132760 25 1 0 -4.582889 1.474988 1.044264 26 8 0 -5.341797 0.165127 -1.376209 27 8 0 -6.946887 -1.025051 0.191788 28 6 0 -1.130938 1.840125 -0.155348 29 6 0 -1.608340 2.700475 0.844918 30 6 0 -1.363129 4.070818 0.792511 31 6 0 -0.649663 4.577192 -0.287527 32 6 0 -0.176173 3.758027 -1.306025 33 6 0 -0.414960 2.388528 -1.229919 34 1 0 -0.049661 1.743107 -2.021013 35 1 0 0.368990 4.193926 -2.136203 36 9 0 -0.413523 5.903238 -0.351429 37 1 0 -1.715215 4.743753 1.567365 38 1 0 -2.168027 2.285528 1.677180 39 6 0 0.928299 -0.417508 -0.549917 40 6 0 1.743696 0.331648 0.199359 41 6 0 3.210290 0.517385 -0.080386 42 6 0 4.056971 -0.034281 1.082740 43 6 0 5.576965 0.022418 0.892685 44 6 0 6.077081 -0.953393 -0.190044 45 6 0 7.577925 -0.895798 -0.364702 46 8 0 7.978949 -1.415911 -1.542008 47 1 0 8.954198 -1.364990 -1.551448 48 8 0 8.366749 -0.448824 0.448681 49 1 0 5.820144 -1.979134 0.108619 50 1 0 5.604559 -0.777656 -1.162419 51 8 0 6.151827 -0.285438 2.149049 52 1 0 7.116829 -0.233672 2.018412 53 1 0 5.872141 1.045079 0.591373 54 1 0 3.822010 0.539216 1.986871 55 1 0 3.769876 -1.075279 1.278435 56 8 0 3.406334 1.923260 -0.263580 57 1 0 4.358983 2.090800 -0.335415 58 1 0 3.459756 -0.021992 -1.010385 59 1 0 1.367580 0.861837 1.073039 60 1 0 1.353628 -0.926076 -1.416366 61 1 0 0.884973 -2.884150 -0.501372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1685415 0.0545392 0.0438243 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5575563260 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 -0.000128 -0.000668 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634293 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129434 0.000054986 0.000083839 2 6 -0.000010070 0.000057241 -0.000028908 3 1 -0.000011714 0.000002994 -0.000038129 4 1 0.000072337 0.000021081 0.000143324 5 1 0.000024375 -0.000005512 -0.000020651 6 6 0.000054464 -0.000108009 -0.000067226 7 1 0.000042312 0.000036246 0.000014330 8 1 0.000037315 -0.000033642 0.000012978 9 1 -0.000017635 0.000008495 -0.000069052 10 6 -0.000001088 -0.000007125 -0.000256145 11 6 -0.000010205 -0.000113847 0.000333468 12 6 0.000135982 0.000098535 -0.000037513 13 7 -0.000095104 -0.000105957 0.000123632 14 6 -0.000032206 0.000071198 -0.000173803 15 7 0.000126231 0.000064719 -0.000013794 16 7 0.000021098 -0.000017303 0.000061069 17 6 0.000011779 0.000084622 -0.000065087 18 1 0.000003805 0.000006206 -0.000023475 19 1 0.000035093 0.000060569 0.000025504 20 1 0.000031996 -0.000011395 -0.000000642 21 16 0.000150709 0.000018428 -0.000041562 22 6 -0.000001597 -0.000024754 -0.000026659 23 1 0.000018254 -0.000010471 -0.000009975 24 1 0.000023653 -0.000002583 0.000004911 25 1 0.000012266 0.000022516 0.000016152 26 8 -0.000102817 -0.000003869 0.000041092 27 8 -0.000088514 -0.000084712 0.000058767 28 6 -0.000163543 0.000048287 0.000115796 29 6 0.000069353 -0.000039264 -0.000091375 30 6 0.000016351 -0.000022977 0.000006934 31 6 0.000094684 0.000110449 0.000009624 32 6 -0.000024927 -0.000046511 0.000080773 33 6 0.000076087 -0.000013507 -0.000050156 34 1 -0.000023711 0.000009525 -0.000021350 35 1 -0.000016954 -0.000004850 0.000012004 36 9 -0.000029394 -0.000055063 0.000009008 37 1 0.000002603 -0.000003783 0.000001799 38 1 0.000003037 -0.000000055 -0.000000528 39 6 -0.000337964 0.000286661 0.000436515 40 6 0.000035486 -0.000384549 -0.000562844 41 6 -0.000010478 0.000026340 0.000282511 42 6 -0.000006696 -0.000021154 -0.000003480 43 6 -0.000059155 0.000301893 0.000163773 44 6 0.000183991 -0.000039330 -0.000019439 45 6 0.000125460 -0.000048130 -0.000098544 46 8 0.000090561 0.000001119 0.000031457 47 1 -0.000147601 -0.000071277 -0.000087270 48 8 -0.000160920 0.000100516 0.000078683 49 1 0.000005494 0.000054619 0.000007239 50 1 -0.000050848 0.000046922 0.000044162 51 8 0.000055245 -0.000352706 -0.000027754 52 1 0.000010805 -0.000128577 -0.000025098 53 1 -0.000037184 0.000047082 -0.000048956 54 1 -0.000016727 -0.000007272 0.000019520 55 1 -0.000001688 -0.000030500 -0.000038494 56 8 0.000069487 0.000056278 -0.000256053 57 1 0.000012531 0.000051366 0.000002830 58 1 0.000067016 0.000014725 0.000057575 59 1 -0.000046516 0.000034406 0.000047169 60 1 0.000050570 0.000028367 0.000023065 61 1 -0.000135740 -0.000027710 -0.000145540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562844 RMS 0.000106876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000584413 RMS 0.000074148 Search for a local minimum. Step number 86 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 85 86 DE= 3.99D-06 DEPred=-9.07D-07 R=-4.40D+00 Trust test=-4.40D+00 RLast= 5.23D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 -1 0 1 1 -1 0 -1 0 0 0 1 1 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 ITU= 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 1 ITU= -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00053 0.00138 0.00195 0.00228 Eigenvalues --- 0.00247 0.00258 0.00272 0.00395 0.00477 Eigenvalues --- 0.00494 0.00507 0.00553 0.00629 0.00829 Eigenvalues --- 0.01119 0.01299 0.01432 0.01527 0.01581 Eigenvalues --- 0.01663 0.01723 0.01763 0.01764 0.01765 Eigenvalues --- 0.01769 0.01802 0.01828 0.01882 0.01929 Eigenvalues --- 0.02187 0.02289 0.02582 0.02661 0.03090 Eigenvalues --- 0.03222 0.03519 0.03673 0.04071 0.04298 Eigenvalues --- 0.04406 0.04457 0.04571 0.04720 0.04875 Eigenvalues --- 0.05117 0.05192 0.05252 0.05340 0.05430 Eigenvalues --- 0.05445 0.05501 0.05575 0.06086 0.06415 Eigenvalues --- 0.07016 0.07185 0.07463 0.07863 0.08763 Eigenvalues --- 0.08937 0.09134 0.09666 0.11212 0.12596 Eigenvalues --- 0.12868 0.13817 0.14375 0.14804 0.15127 Eigenvalues --- 0.15344 0.15627 0.15724 0.15796 0.15886 Eigenvalues --- 0.15957 0.15987 0.15998 0.16003 0.16016 Eigenvalues --- 0.16037 0.16050 0.16084 0.16247 0.16318 Eigenvalues --- 0.16678 0.16890 0.17225 0.17506 0.17598 Eigenvalues --- 0.17814 0.18052 0.18536 0.19601 0.20173 Eigenvalues --- 0.20564 0.21337 0.22111 0.22948 0.23085 Eigenvalues --- 0.23428 0.23594 0.24162 0.24305 0.24507 Eigenvalues --- 0.24789 0.25230 0.25301 0.25443 0.25890 Eigenvalues --- 0.26010 0.26126 0.26811 0.27040 0.27396 Eigenvalues --- 0.27988 0.28402 0.28556 0.28592 0.28685 Eigenvalues --- 0.29215 0.29696 0.29791 0.30418 0.30881 Eigenvalues --- 0.31899 0.32670 0.33003 0.33326 0.33850 Eigenvalues --- 0.34402 0.34494 0.34639 0.34677 0.34708 Eigenvalues --- 0.34759 0.34776 0.34791 0.34799 0.34804 Eigenvalues --- 0.34812 0.34813 0.34816 0.34818 0.34822 Eigenvalues --- 0.34825 0.34839 0.34885 0.34892 0.34915 Eigenvalues --- 0.34978 0.35078 0.35281 0.35493 0.35703 Eigenvalues --- 0.35958 0.38284 0.38677 0.39804 0.39929 Eigenvalues --- 0.40146 0.40597 0.40911 0.41659 0.41810 Eigenvalues --- 0.42147 0.42534 0.43216 0.43998 0.44801 Eigenvalues --- 0.47351 0.50921 0.52726 0.55597 0.59432 Eigenvalues --- 0.66205 0.79209 Eigenvalue 1 is 9.82D-06 Eigenvector: D21 D19 D23 D22 D20 1 -0.42964 -0.42862 -0.39984 -0.38758 -0.38656 D24 D36 D118 D119 D35 1 -0.35778 0.05364 0.04964 0.04751 0.04688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-3.15318376D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.06909 0.25800 0.21040 0.35705 0.10546 Iteration 1 RMS(Cart)= 0.01098081 RMS(Int)= 0.00003670 Iteration 2 RMS(Cart)= 0.00006384 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90962 0.00001 -0.00010 -0.00014 -0.00024 2.90939 R2 2.91279 -0.00019 -0.00062 0.00017 -0.00045 2.91234 R3 2.87641 0.00000 0.00015 0.00001 0.00015 2.87657 R4 2.06746 0.00019 0.00054 0.00011 0.00065 2.06810 R5 2.07092 0.00001 0.00002 0.00001 0.00003 2.07095 R6 2.06678 0.00015 0.00037 -0.00005 0.00032 2.06710 R7 2.07099 -0.00002 -0.00005 0.00001 -0.00004 2.07095 R8 2.07143 0.00000 0.00003 -0.00002 0.00001 2.07144 R9 2.07104 0.00000 -0.00001 -0.00001 -0.00003 2.07101 R10 2.06848 -0.00006 -0.00002 -0.00001 -0.00003 2.06845 R11 2.66919 -0.00033 -0.00057 -0.00019 -0.00076 2.66844 R12 2.53207 0.00016 0.00018 0.00019 0.00037 2.53243 R13 2.67958 0.00013 0.00026 0.00011 0.00037 2.67995 R14 2.80137 0.00011 0.00036 0.00005 0.00041 2.80178 R15 2.53299 -0.00007 -0.00010 -0.00018 -0.00027 2.53271 R16 2.81852 -0.00008 -0.00019 -0.00006 -0.00025 2.81827 R17 2.52558 -0.00020 -0.00038 -0.00006 -0.00044 2.52514 R18 2.52005 -0.00001 -0.00004 -0.00010 -0.00014 2.51990 R19 2.64942 0.00012 0.00019 0.00016 0.00035 2.64977 R20 2.78181 -0.00010 -0.00028 0.00007 -0.00021 2.78161 R21 3.28595 -0.00008 -0.00003 0.00008 0.00005 3.28600 R22 2.06176 -0.00001 0.00005 0.00001 0.00006 2.06182 R23 2.05611 0.00006 0.00010 -0.00002 0.00009 2.05620 R24 2.06892 -0.00003 -0.00009 0.00003 -0.00006 2.06886 R25 3.39885 0.00004 0.00013 0.00002 0.00015 3.39900 R26 2.76212 0.00005 0.00010 0.00008 0.00018 2.76230 R27 2.76876 -0.00002 0.00003 -0.00003 0.00000 2.76876 R28 2.06512 0.00000 0.00001 -0.00001 0.00000 2.06512 R29 2.06172 0.00002 0.00004 0.00001 0.00006 2.06178 R30 2.05698 -0.00003 -0.00003 -0.00001 -0.00004 2.05694 R31 2.65145 0.00012 0.00036 0.00003 0.00039 2.65183 R32 2.65106 -0.00006 -0.00022 0.00002 -0.00020 2.65086 R33 2.63257 -0.00004 -0.00010 -0.00001 -0.00010 2.63247 R34 2.05111 0.00000 0.00001 -0.00001 0.00001 2.05111 R35 2.62660 -0.00002 0.00002 -0.00001 0.00001 2.62662 R36 2.05033 0.00000 0.00001 -0.00001 0.00000 2.05033 R37 2.62703 0.00005 0.00002 0.00003 0.00006 2.62709 R38 2.54815 -0.00003 -0.00008 0.00002 -0.00006 2.54809 R39 2.63096 -0.00008 -0.00009 -0.00005 -0.00014 2.63082 R40 2.04964 0.00000 0.00000 0.00001 0.00001 2.04965 R41 2.04915 0.00002 0.00004 0.00000 0.00004 2.04919 R42 2.52653 0.00058 0.00087 0.00022 0.00109 2.52762 R43 2.06169 -0.00004 -0.00016 0.00000 -0.00016 2.06153 R44 2.84318 -0.00014 -0.00055 -0.00005 -0.00060 2.84258 R45 2.05788 -0.00006 -0.00021 -0.00001 -0.00022 2.05766 R46 2.91169 0.00015 0.00033 0.00003 0.00036 2.91205 R47 2.70467 0.00029 0.00092 0.00017 0.00109 2.70576 R48 2.08561 -0.00004 -0.00016 -0.00005 -0.00022 2.08539 R49 2.89672 0.00002 -0.00006 -0.00001 -0.00007 2.89665 R50 2.07144 -0.00002 -0.00007 0.00000 -0.00007 2.07136 R51 2.07388 -0.00003 -0.00004 -0.00001 -0.00005 2.07383 R52 2.91203 -0.00007 -0.00052 0.00001 -0.00050 2.91153 R53 2.67494 0.00048 0.00126 -0.00003 0.00123 2.67617 R54 2.09048 0.00006 0.00008 0.00002 0.00009 2.09057 R55 2.85740 0.00011 0.00027 0.00010 0.00036 2.85776 R56 2.07643 -0.00001 -0.00005 0.00000 -0.00006 2.07638 R57 2.06981 0.00006 0.00023 0.00001 0.00024 2.07005 R58 2.54755 0.00001 0.00014 0.00004 0.00018 2.54772 R59 2.30176 -0.00015 -0.00018 -0.00012 -0.00030 2.30147 R60 1.84555 0.00018 0.00031 0.00003 0.00034 1.84589 R61 1.84282 0.00007 0.00008 -0.00006 0.00002 1.84284 R62 1.83291 -0.00003 -0.00005 -0.00001 -0.00007 1.83284 A1 1.94004 0.00001 -0.00015 0.00002 -0.00013 1.93991 A2 1.93436 -0.00008 0.00012 0.00044 0.00056 1.93492 A3 1.87925 0.00005 0.00058 0.00015 0.00073 1.87998 A4 1.92445 0.00004 -0.00031 -0.00042 -0.00073 1.92371 A5 1.89257 -0.00003 0.00018 -0.00009 0.00009 1.89266 A6 1.89147 0.00001 -0.00040 -0.00009 -0.00049 1.89097 A7 1.94376 -0.00006 -0.00032 -0.00014 -0.00046 1.94330 A8 1.92909 0.00007 0.00073 0.00003 0.00076 1.92985 A9 1.92194 0.00001 -0.00016 0.00010 -0.00007 1.92187 A10 1.88731 0.00001 0.00005 -0.00002 0.00003 1.88734 A11 1.88570 0.00000 -0.00025 0.00001 -0.00024 1.88546 A12 1.89464 -0.00003 -0.00006 0.00003 -0.00003 1.89461 A13 1.94719 0.00002 0.00047 -0.00001 0.00046 1.94765 A14 1.92496 -0.00004 0.00011 -0.00003 0.00008 1.92504 A15 1.92654 -0.00001 -0.00021 -0.00023 -0.00045 1.92609 A16 1.88557 0.00004 0.00052 0.00005 0.00057 1.88614 A17 1.88449 -0.00003 -0.00076 0.00017 -0.00060 1.88389 A18 1.89352 0.00002 -0.00014 0.00007 -0.00007 1.89345 A19 2.14741 -0.00014 -0.00074 -0.00026 -0.00099 2.14641 A20 2.00488 0.00013 0.00060 0.00026 0.00086 2.00574 A21 2.13089 0.00001 0.00014 0.00000 0.00014 2.13103 A22 2.01902 -0.00004 -0.00008 0.00004 -0.00004 2.01897 A23 2.10214 -0.00004 -0.00002 -0.00027 -0.00029 2.10185 A24 2.16177 0.00008 0.00013 0.00023 0.00036 2.16213 A25 2.11961 0.00002 -0.00010 -0.00008 -0.00018 2.11942 A26 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-1.20612 D121 2.95222 -0.00001 0.00178 0.00021 0.00199 2.95421 D122 0.88689 -0.00003 0.00171 0.00034 0.00205 0.88894 D123 2.95682 0.00002 0.00161 0.00050 0.00212 2.95893 D124 0.83405 -0.00001 0.00144 0.00058 0.00202 0.83607 D125 -1.23127 -0.00003 0.00137 0.00070 0.00208 -1.22919 D126 0.94520 0.00004 0.00188 0.00041 0.00228 0.94748 D127 -1.17756 0.00001 0.00170 0.00048 0.00218 -1.17538 D128 3.04030 -0.00001 0.00163 0.00061 0.00224 3.04254 D129 -3.13597 -0.00006 -0.00173 0.00043 -0.00129 -3.13726 D130 -1.06211 -0.00001 -0.00102 0.00051 -0.00051 -1.06262 D131 1.00222 -0.00004 -0.00138 0.00045 -0.00093 1.00130 D132 -1.05535 -0.00003 -0.00139 0.00040 -0.00099 -1.05634 D133 1.01851 0.00002 -0.00069 0.00048 -0.00021 1.01830 D134 3.08283 -0.00001 -0.00104 0.00042 -0.00062 3.08221 D135 1.03689 -0.00002 -0.00148 0.00028 -0.00121 1.03569 D136 3.11076 0.00003 -0.00078 0.00035 -0.00042 3.11033 D137 -1.10810 0.00000 -0.00113 0.00029 -0.00084 -1.10894 D138 -3.12784 -0.00002 0.00150 0.00032 0.00182 -3.12602 D139 1.01124 0.00002 0.00133 0.00024 0.00158 1.01282 D140 -1.06384 0.00001 0.00149 0.00027 0.00175 -1.06208 D141 -2.81381 0.00000 -0.00007 -0.00097 -0.00104 -2.81485 D142 0.33868 0.00000 -0.00025 -0.00093 -0.00118 0.33750 D143 1.37998 -0.00002 -0.00075 -0.00095 -0.00170 1.37828 D144 -1.75071 -0.00002 -0.00093 -0.00091 -0.00184 -1.75255 D145 -0.63159 0.00002 -0.00008 -0.00086 -0.00094 -0.63253 D146 2.52091 0.00002 -0.00026 -0.00082 -0.00108 2.51982 D147 -3.10715 -0.00001 -0.00046 -0.00007 -0.00053 -3.10769 D148 0.02394 -0.00001 -0.00027 -0.00012 -0.00039 0.02355 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.059581 0.001800 NO RMS Displacement 0.010984 0.001200 NO Predicted change in Energy=-4.017132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.164932 -3.208706 -0.400574 2 6 0 -0.286437 -4.140444 0.819020 3 1 0 0.025831 -3.634910 1.739846 4 1 0 -1.320600 -4.473067 0.947094 5 1 0 0.349452 -5.022731 0.684098 6 6 0 -0.544644 -3.942968 -1.701269 7 1 0 -0.410657 -3.301871 -2.580249 8 1 0 0.080724 -4.833475 -1.831568 9 1 0 -1.592838 -4.256608 -1.669373 10 6 0 -1.030692 -1.969158 -0.224180 11 6 0 -0.516439 -0.655957 -0.294930 12 6 0 -1.456649 0.384430 -0.083268 13 7 0 -2.737936 0.120077 0.207766 14 6 0 -3.117589 -1.161060 0.218130 15 7 0 -2.327498 -2.214535 0.008132 16 7 0 -4.463112 -1.427216 0.509483 17 6 0 -4.878437 -2.831284 0.660380 18 1 0 -4.223305 -3.301361 1.395401 19 1 0 -5.907795 -2.846807 1.012702 20 1 0 -4.801525 -3.384792 -0.281048 21 16 0 -5.680968 -0.319204 -0.049827 22 6 0 -5.574578 1.041567 1.121588 23 1 0 -6.357329 1.748027 0.834428 24 1 0 -5.760675 0.648283 2.122125 25 1 0 -4.584030 1.484508 1.035469 26 8 0 -5.336866 0.168663 -1.384097 27 8 0 -6.950574 -1.012874 0.181739 28 6 0 -1.126989 1.837254 -0.152547 29 6 0 -1.603045 2.698484 0.847891 30 6 0 -1.355196 4.068318 0.796025 31 6 0 -0.640228 4.573491 -0.283591 32 6 0 -0.167431 3.753435 -1.301733 33 6 0 -0.409042 2.384471 -1.226272 34 1 0 -0.044066 1.738753 -2.017302 35 1 0 0.379636 4.188183 -2.131269 36 9 0 -0.400363 5.898876 -0.346669 37 1 0 -1.706222 4.741693 1.570976 38 1 0 -2.164088 2.284414 1.679681 39 6 0 0.926633 -0.427234 -0.546830 40 6 0 1.744456 0.323312 0.199436 41 6 0 3.210375 0.507389 -0.083225 42 6 0 4.059598 -0.035070 1.082627 43 6 0 5.579201 0.023550 0.890340 44 6 0 6.079785 -0.955880 -0.188518 45 6 0 7.580283 -0.895031 -0.366669 46 8 0 7.980228 -1.420957 -1.541863 47 1 0 8.955462 -1.367000 -1.554152 48 8 0 8.369868 -0.441124 0.441886 49 1 0 5.825755 -1.980896 0.114977 50 1 0 5.605194 -0.786151 -1.161096 51 8 0 6.156814 -0.277694 2.147778 52 1 0 7.121546 -0.223134 2.016214 53 1 0 5.872007 1.045479 0.584090 54 1 0 3.824388 0.543753 1.983246 55 1 0 3.775103 -1.075361 1.285594 56 8 0 3.404875 1.912704 -0.276578 57 1 0 4.356854 2.079797 -0.357312 58 1 0 3.458378 -0.038317 -1.009781 59 1 0 1.369353 0.856689 1.071468 60 1 0 1.349403 -0.939726 -1.412111 61 1 0 0.879856 -2.891450 -0.474480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687521 0.0545030 0.0438100 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.4766288019 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 0.000102 0.000505 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634701 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030359 0.000033965 -0.000003093 2 6 0.000010275 0.000001921 -0.000012032 3 1 -0.000000263 -0.000003160 0.000001061 4 1 0.000004502 0.000004086 0.000005215 5 1 -0.000001792 0.000006049 -0.000001858 6 6 0.000015547 -0.000017026 0.000001907 7 1 -0.000002278 0.000003307 -0.000002187 8 1 -0.000001021 0.000003063 0.000007150 9 1 -0.000003536 0.000010642 0.000002784 10 6 0.000046308 -0.000038075 -0.000008986 11 6 -0.000024033 0.000007689 0.000013632 12 6 -0.000014158 -0.000016413 -0.000022842 13 7 0.000033643 0.000021871 -0.000010062 14 6 0.000011859 0.000012136 0.000057006 15 7 -0.000048035 -0.000014999 -0.000011032 16 7 -0.000015742 0.000000045 -0.000007005 17 6 0.000007150 -0.000003493 -0.000005345 18 1 0.000003913 0.000007369 0.000004411 19 1 0.000012735 0.000006227 0.000001951 20 1 0.000005227 0.000005630 -0.000016221 21 16 -0.000018651 0.000034327 -0.000027948 22 6 0.000000829 -0.000021220 0.000006124 23 1 -0.000001676 0.000003439 0.000001571 24 1 0.000002068 0.000001470 -0.000003528 25 1 0.000001437 0.000000503 -0.000003152 26 8 0.000020546 -0.000022973 0.000021455 27 8 -0.000020257 -0.000026280 0.000000226 28 6 0.000006643 -0.000007299 -0.000007365 29 6 -0.000008343 0.000003811 0.000002851 30 6 0.000000330 0.000000488 -0.000007930 31 6 -0.000002346 -0.000001682 -0.000004414 32 6 0.000002214 -0.000000132 -0.000003120 33 6 -0.000004393 0.000004173 0.000000544 34 1 0.000004091 -0.000000750 -0.000003956 35 1 0.000000951 -0.000001704 0.000000782 36 9 0.000001450 -0.000003389 0.000003059 37 1 0.000001920 -0.000002988 0.000000489 38 1 -0.000001428 -0.000002264 -0.000000505 39 6 0.000028633 -0.000044379 -0.000056883 40 6 -0.000024572 0.000040909 0.000058579 41 6 -0.000000516 0.000003901 0.000005409 42 6 -0.000005133 0.000012450 -0.000005411 43 6 -0.000002437 0.000035336 -0.000020408 44 6 0.000005433 -0.000000861 0.000007322 45 6 -0.000002385 0.000036761 0.000028995 46 8 -0.000002141 -0.000000613 0.000005216 47 1 0.000001813 0.000005995 0.000001277 48 8 0.000018406 -0.000032816 -0.000023138 49 1 -0.000008093 0.000000619 0.000002717 50 1 -0.000000980 0.000000613 0.000006542 51 8 -0.000005560 -0.000019618 -0.000001062 52 1 -0.000003869 -0.000032177 -0.000004361 53 1 0.000007180 0.000007150 0.000015345 54 1 -0.000007096 -0.000009054 -0.000000877 55 1 -0.000006826 0.000002578 0.000005837 56 8 0.000008009 -0.000001619 -0.000004122 57 1 -0.000006860 -0.000004469 -0.000001470 58 1 0.000002358 -0.000001528 0.000003931 59 1 0.000001705 0.000001879 -0.000003335 60 1 -0.000004993 0.000007312 -0.000002289 61 1 0.000012600 0.000003265 0.000012549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058579 RMS 0.000015534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000072762 RMS 0.000011224 Search for a local minimum. Step number 87 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 85 86 87 DE= -4.08D-06 DEPred=-4.02D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 8.4090D-02 1.2811D-01 Trust test= 1.02D+00 RLast= 4.27D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 -1 -1 0 1 1 -1 0 -1 0 0 0 1 1 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 ITU= 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 -1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00107 0.00136 0.00171 0.00238 Eigenvalues --- 0.00246 0.00251 0.00278 0.00312 0.00493 Eigenvalues --- 0.00494 0.00526 0.00552 0.00596 0.00827 Eigenvalues --- 0.01188 0.01290 0.01380 0.01533 0.01568 Eigenvalues --- 0.01602 0.01720 0.01755 0.01764 0.01765 Eigenvalues --- 0.01769 0.01777 0.01823 0.01878 0.01919 Eigenvalues --- 0.02094 0.02309 0.02438 0.02783 0.03071 Eigenvalues --- 0.03202 0.03273 0.03677 0.04075 0.04223 Eigenvalues --- 0.04312 0.04394 0.04574 0.04711 0.04998 Eigenvalues --- 0.05099 0.05146 0.05264 0.05358 0.05421 Eigenvalues --- 0.05450 0.05505 0.05603 0.06090 0.06415 Eigenvalues --- 0.07028 0.07363 0.07406 0.07851 0.08587 Eigenvalues --- 0.08849 0.09093 0.09686 0.10215 0.11885 Eigenvalues --- 0.12910 0.13396 0.14288 0.14693 0.15092 Eigenvalues --- 0.15599 0.15721 0.15739 0.15866 0.15903 Eigenvalues --- 0.15945 0.15994 0.16000 0.16004 0.16010 Eigenvalues --- 0.16038 0.16051 0.16239 0.16316 0.16354 Eigenvalues --- 0.16494 0.16886 0.17078 0.17368 0.17924 Eigenvalues --- 0.17991 0.18147 0.18786 0.19441 0.19900 Eigenvalues --- 0.20661 0.21403 0.22038 0.22980 0.23113 Eigenvalues --- 0.23169 0.23762 0.24214 0.24391 0.24419 Eigenvalues --- 0.24744 0.25159 0.25298 0.25456 0.25929 Eigenvalues --- 0.26015 0.26076 0.26795 0.26950 0.27558 Eigenvalues --- 0.28025 0.28089 0.28380 0.28552 0.28921 Eigenvalues --- 0.28944 0.29191 0.29853 0.30623 0.31754 Eigenvalues --- 0.32120 0.32477 0.33184 0.33529 0.34066 Eigenvalues --- 0.34199 0.34538 0.34639 0.34656 0.34712 Eigenvalues --- 0.34740 0.34766 0.34792 0.34798 0.34799 Eigenvalues --- 0.34811 0.34813 0.34814 0.34818 0.34821 Eigenvalues --- 0.34832 0.34843 0.34870 0.34895 0.34914 Eigenvalues --- 0.34991 0.35006 0.35102 0.35552 0.36073 Eigenvalues --- 0.36467 0.38284 0.38700 0.39517 0.39856 Eigenvalues --- 0.40279 0.40784 0.40866 0.41692 0.41798 Eigenvalues --- 0.41867 0.42009 0.42729 0.44737 0.46579 Eigenvalues --- 0.47589 0.51105 0.54249 0.60665 0.65477 Eigenvalues --- 0.77564 1.89206 Eigenvalue 1 is 5.31D-06 Eigenvector: D19 D21 D23 D20 D22 1 -0.40735 -0.40702 -0.39143 -0.37047 -0.37015 D24 D35 D37 D36 D38 1 -0.35455 0.09463 0.08614 0.08575 0.07726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-6.84697944D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73403 0.02069 0.24497 -0.00084 0.00115 Iteration 1 RMS(Cart)= 0.01243153 RMS(Int)= 0.00007644 Iteration 2 RMS(Cart)= 0.00012920 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90939 0.00000 0.00000 0.00055 0.00056 2.90994 R2 2.91234 0.00000 0.00001 -0.00026 -0.00025 2.91209 R3 2.87657 -0.00002 -0.00001 0.00017 0.00016 2.87673 R4 2.06810 -0.00002 -0.00002 0.00023 0.00020 2.06830 R5 2.07095 0.00000 0.00000 0.00001 0.00001 2.07096 R6 2.06710 0.00001 0.00000 0.00021 0.00022 2.06732 R7 2.07095 0.00000 -0.00001 0.00003 0.00002 2.07097 R8 2.07144 0.00000 0.00001 -0.00022 -0.00021 2.07123 R9 2.07101 0.00000 0.00000 0.00004 0.00004 2.07105 R10 2.06845 0.00000 0.00001 -0.00035 -0.00034 2.06811 R11 2.66844 0.00000 0.00004 -0.00023 -0.00019 2.66824 R12 2.53243 -0.00003 -0.00005 0.00041 0.00036 2.53280 R13 2.67995 0.00001 -0.00003 -0.00004 -0.00007 2.67988 R14 2.80178 -0.00001 -0.00003 -0.00031 -0.00033 2.80145 R15 2.53271 0.00004 0.00008 -0.00015 -0.00007 2.53264 R16 2.81827 0.00001 0.00002 -0.00004 -0.00001 2.81826 R17 2.52514 0.00003 0.00004 -0.00012 -0.00008 2.52506 R18 2.51990 0.00000 0.00004 0.00009 0.00012 2.52002 R19 2.64977 -0.00002 -0.00003 0.00012 0.00009 2.64986 R20 2.78161 -0.00002 0.00000 0.00011 0.00011 2.78172 R21 3.28600 -0.00003 -0.00001 -0.00036 -0.00037 3.28563 R22 2.06182 -0.00001 0.00000 -0.00006 -0.00006 2.06175 R23 2.05620 0.00001 0.00001 0.00007 0.00008 2.05628 R24 2.06886 -0.00001 -0.00002 -0.00004 -0.00006 2.06880 R25 3.39900 0.00000 0.00000 0.00006 0.00005 3.39906 R26 2.76230 -0.00004 -0.00008 0.00009 0.00002 2.76231 R27 2.76876 -0.00002 0.00002 -0.00032 -0.00030 2.76845 R28 2.06512 0.00000 0.00001 -0.00001 -0.00001 2.06511 R29 2.06178 0.00000 0.00000 0.00001 0.00001 2.06179 R30 2.05694 0.00000 0.00000 -0.00001 -0.00001 2.05692 R31 2.65183 -0.00001 -0.00001 -0.00017 -0.00018 2.65165 R32 2.65086 0.00001 0.00001 0.00005 0.00006 2.65092 R33 2.63247 0.00000 0.00001 0.00002 0.00003 2.63250 R34 2.05111 0.00000 0.00000 -0.00002 -0.00002 2.05109 R35 2.62662 0.00000 0.00000 -0.00011 -0.00011 2.62650 R36 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05033 R37 2.62709 0.00000 0.00000 0.00006 0.00005 2.62714 R38 2.54809 0.00000 -0.00001 0.00009 0.00008 2.54817 R39 2.63082 0.00000 0.00001 -0.00012 -0.00011 2.63070 R40 2.04965 0.00000 0.00000 0.00001 0.00001 2.04966 R41 2.04919 0.00000 0.00000 0.00001 0.00001 2.04920 R42 2.52762 -0.00007 -0.00010 0.00010 0.00000 2.52762 R43 2.06153 0.00001 0.00002 0.00019 0.00021 2.06174 R44 2.84258 -0.00001 0.00002 0.00019 0.00021 2.84279 R45 2.05766 0.00000 0.00001 0.00002 0.00003 2.05769 R46 2.91205 0.00000 -0.00001 0.00031 0.00030 2.91235 R47 2.70576 0.00000 -0.00002 0.00000 -0.00003 2.70573 R48 2.08539 0.00000 0.00001 0.00003 0.00004 2.08543 R49 2.89665 -0.00001 -0.00002 0.00020 0.00018 2.89683 R50 2.07136 0.00000 0.00000 -0.00002 -0.00002 2.07134 R51 2.07383 0.00000 0.00001 -0.00004 -0.00003 2.07380 R52 2.91153 -0.00001 0.00001 -0.00005 -0.00004 2.91149 R53 2.67617 0.00005 0.00006 0.00017 0.00023 2.67640 R54 2.09057 -0.00001 -0.00002 0.00006 0.00004 2.09061 R55 2.85776 -0.00002 -0.00003 0.00006 0.00003 2.85779 R56 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 R57 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 R58 2.54772 0.00000 -0.00001 -0.00003 -0.00004 2.54768 R59 2.30147 0.00004 0.00005 -0.00015 -0.00010 2.30137 R60 1.84589 0.00000 -0.00001 0.00005 0.00004 1.84593 R61 1.84284 0.00002 0.00002 -0.00002 0.00000 1.84284 R62 1.83284 0.00001 0.00001 -0.00009 -0.00008 1.83276 A1 1.93991 0.00000 -0.00002 -0.00004 -0.00006 1.93985 A2 1.93492 -0.00002 -0.00004 -0.00156 -0.00160 1.93331 A3 1.87998 0.00000 0.00002 -0.00019 -0.00018 1.87980 A4 1.92371 0.00001 -0.00002 0.00158 0.00156 1.92528 A5 1.89266 0.00000 0.00001 0.00004 0.00005 1.89271 A6 1.89097 0.00001 0.00007 0.00016 0.00023 1.89120 A7 1.94330 0.00001 0.00003 -0.00029 -0.00026 1.94304 A8 1.92985 0.00000 0.00001 -0.00032 -0.00031 1.92955 A9 1.92187 -0.00001 -0.00005 0.00034 0.00029 1.92217 A10 1.88734 0.00000 0.00000 0.00036 0.00036 1.88770 A11 1.88546 0.00000 -0.00001 0.00013 0.00012 1.88558 A12 1.89461 0.00000 0.00001 -0.00021 -0.00020 1.89441 A13 1.94765 0.00000 0.00000 -0.00025 -0.00025 1.94740 A14 1.92504 0.00000 0.00002 -0.00019 -0.00017 1.92487 A15 1.92609 0.00001 0.00003 -0.00038 -0.00035 1.92574 A16 1.88614 0.00000 -0.00002 -0.00002 -0.00004 1.88610 A17 1.88389 -0.00001 -0.00001 0.00037 0.00036 1.88425 A18 1.89345 -0.00001 -0.00002 0.00052 0.00049 1.89394 A19 2.14641 0.00004 0.00004 0.00029 0.00033 2.14674 A20 2.00574 -0.00005 -0.00003 0.00006 0.00003 2.00577 A21 2.13103 0.00001 -0.00001 -0.00035 -0.00036 2.13066 A22 2.01897 0.00000 0.00000 0.00012 0.00013 2.01910 A23 2.10185 0.00002 0.00004 0.00017 0.00021 2.10206 A24 2.16213 -0.00002 -0.00004 -0.00031 -0.00035 2.16178 A25 2.11942 -0.00001 0.00002 0.00022 0.00024 2.11966 A26 2.16660 0.00000 -0.00001 -0.00042 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0.88894 0.00000 -0.00035 -0.00277 -0.00312 0.88582 D123 2.95893 -0.00001 -0.00032 -0.00260 -0.00292 2.95601 D124 0.83607 0.00000 -0.00032 -0.00261 -0.00292 0.83315 D125 -1.22919 0.00000 -0.00034 -0.00265 -0.00299 -1.23218 D126 0.94748 0.00000 -0.00032 -0.00234 -0.00266 0.94482 D127 -1.17538 0.00000 -0.00032 -0.00234 -0.00266 -1.17804 D128 3.04254 0.00000 -0.00034 -0.00239 -0.00273 3.03981 D129 -3.13726 0.00000 -0.00016 -0.00033 -0.00049 -3.13776 D130 -1.06262 -0.00001 -0.00024 -0.00025 -0.00048 -1.06310 D131 1.00130 0.00000 -0.00021 -0.00026 -0.00048 1.00082 D132 -1.05634 0.00000 -0.00014 -0.00015 -0.00029 -1.05663 D133 1.01830 0.00000 -0.00021 -0.00006 -0.00028 1.01802 D134 3.08221 0.00000 -0.00019 -0.00008 -0.00027 3.08194 D135 1.03569 0.00001 -0.00009 -0.00030 -0.00039 1.03530 D136 3.11033 0.00000 -0.00017 -0.00021 -0.00038 3.10996 D137 -1.10894 0.00001 -0.00014 -0.00023 -0.00037 -1.10931 D138 -3.12602 0.00000 -0.00020 -0.00027 -0.00047 -3.12649 D139 1.01282 0.00001 -0.00017 -0.00037 -0.00054 1.01227 D140 -1.06208 0.00000 -0.00023 -0.00022 -0.00045 -1.06253 D141 -2.81485 0.00000 0.00049 0.00009 0.00058 -2.81427 D142 0.33750 0.00000 0.00046 0.00014 0.00060 0.33810 D143 1.37828 0.00000 0.00057 0.00033 0.00090 1.37918 D144 -1.75255 0.00000 0.00054 0.00038 0.00092 -1.75163 D145 -0.63253 0.00000 0.00053 0.00010 0.00063 -0.63190 D146 2.51982 0.00000 0.00050 0.00015 0.00065 2.52047 D147 -3.10769 0.00000 -0.00007 -0.00002 -0.00009 -3.10777 D148 0.02355 0.00000 -0.00004 -0.00006 -0.00011 0.02345 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.085867 0.001800 NO RMS Displacement 0.012441 0.001200 NO Predicted change in Energy=-4.100279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.162314 -3.206352 -0.406446 2 6 0 -0.259798 -4.122156 0.827658 3 1 0 0.068453 -3.603713 1.735661 4 1 0 -1.291035 -4.454558 0.978795 5 1 0 0.374855 -5.005390 0.693009 6 6 0 -0.561209 -3.959395 -1.690395 7 1 0 -0.442591 -3.330265 -2.580027 8 1 0 0.064202 -4.850248 -1.818279 9 1 0 -1.607938 -4.274373 -1.636954 10 6 0 -1.029363 -1.967698 -0.229363 11 6 0 -0.516711 -0.653887 -0.298346 12 6 0 -1.458027 0.385191 -0.085411 13 7 0 -2.738743 0.119412 0.206664 14 6 0 -3.116922 -1.162124 0.216396 15 7 0 -2.325893 -2.214512 0.004079 16 7 0 -4.462216 -1.429729 0.507710 17 6 0 -4.876939 -2.834243 0.656679 18 1 0 -4.221056 -3.304955 1.390574 19 1 0 -5.906062 -2.850818 1.009771 20 1 0 -4.800417 -3.386385 -0.285544 21 16 0 -5.681216 -0.322003 -0.049055 22 6 0 -5.574572 1.038156 1.123092 23 1 0 -6.358194 1.744125 0.837113 24 1 0 -5.759284 0.644195 2.123625 25 1 0 -4.584471 1.481937 1.036253 26 8 0 -5.338795 0.166903 -1.383386 27 8 0 -6.949726 -1.017080 0.183283 28 6 0 -1.129330 1.838306 -0.152990 29 6 0 -1.607677 2.698851 0.846812 30 6 0 -1.361106 4.068945 0.795269 31 6 0 -0.645095 4.574774 -0.283271 32 6 0 -0.169871 3.755295 -1.300786 33 6 0 -0.410403 2.386179 -1.225765 34 1 0 -0.043933 1.740639 -2.016258 35 1 0 0.378174 4.190743 -2.129316 36 9 0 -0.405320 5.900267 -0.345300 37 1 0 -1.713777 4.742078 1.569678 38 1 0 -2.169875 2.284352 1.677595 39 6 0 0.926043 -0.422843 -0.548904 40 6 0 1.744144 0.323380 0.201379 41 6 0 3.210066 0.508534 -0.081146 42 6 0 4.059885 -0.040428 1.081432 43 6 0 5.579583 0.020523 0.889861 44 6 0 6.081655 -0.954932 -0.191871 45 6 0 7.582079 -0.891366 -0.369812 46 8 0 7.982876 -1.412521 -1.546817 47 1 0 8.958051 -1.357044 -1.558855 48 8 0 8.371071 -0.439293 0.440270 49 1 0 5.828946 -1.981077 0.108901 50 1 0 5.606897 -0.783043 -1.163987 51 8 0 6.157437 -0.284001 2.146536 52 1 0 7.122176 -0.228385 2.015467 53 1 0 5.871251 1.043768 0.586857 54 1 0 3.824294 0.532821 1.985498 55 1 0 3.776171 -1.082084 1.278310 56 8 0 3.404986 1.914768 -0.267146 57 1 0 4.356958 2.081960 -0.347251 58 1 0 3.457222 -0.032491 -1.010694 59 1 0 1.369725 0.852050 1.076585 60 1 0 1.348988 -0.930201 -1.417264 61 1 0 0.880067 -2.886658 -0.502189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687524 0.0544908 0.0437997 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.3681581924 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000113 -0.000234 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634529 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076871 -0.000011976 -0.000027488 2 6 0.000030531 0.000042694 -0.000059849 3 1 0.000019222 -0.000019048 0.000027527 4 1 -0.000007132 -0.000000810 -0.000021858 5 1 0.000002412 0.000012010 -0.000010813 6 6 0.000077984 -0.000089583 -0.000041168 7 1 -0.000016502 0.000059971 -0.000035231 8 1 0.000023175 0.000010774 -0.000002748 9 1 -0.000016847 0.000053091 0.000073542 10 6 0.000121246 0.000082427 0.000067211 11 6 0.000055422 0.000008514 0.000039175 12 6 0.000162224 -0.000186818 -0.000150296 13 7 -0.000012132 0.000024697 -0.000040163 14 6 -0.000125125 0.000125197 0.000167441 15 7 -0.000060278 -0.000097179 0.000008796 16 7 -0.000011610 -0.000117675 0.000028880 17 6 0.000027520 -0.000085959 -0.000048105 18 1 -0.000013352 -0.000018512 0.000031666 19 1 -0.000022927 -0.000008445 -0.000025243 20 1 -0.000016507 0.000024386 -0.000026965 21 16 -0.000201030 0.000017793 -0.000157833 22 6 0.000017666 -0.000025008 0.000028632 23 1 0.000004672 0.000003116 -0.000001750 24 1 0.000003105 0.000007287 0.000003503 25 1 -0.000004961 0.000015245 0.000006215 26 8 0.000060542 0.000002494 0.000000017 27 8 0.000126669 0.000069418 0.000095592 28 6 -0.000113715 0.000088195 0.000103483 29 6 0.000045919 0.000053276 -0.000032095 30 6 0.000017327 -0.000010168 0.000010813 31 6 -0.000062289 -0.000079714 -0.000107863 32 6 0.000023608 0.000015665 -0.000029336 33 6 0.000023335 -0.000004806 -0.000002424 34 1 0.000007163 0.000009187 -0.000028562 35 1 -0.000001242 -0.000000331 0.000009872 36 9 0.000011973 0.000042667 0.000044798 37 1 0.000007248 -0.000011349 0.000009359 38 1 -0.000018442 -0.000025513 0.000005698 39 6 -0.000219798 -0.000074444 -0.000100351 40 6 -0.000047148 0.000033855 0.000062407 41 6 -0.000002751 -0.000061074 0.000018684 42 6 0.000014363 -0.000009720 -0.000028930 43 6 -0.000012928 0.000018963 -0.000071583 44 6 0.000017140 0.000008159 0.000009889 45 6 -0.000033449 0.000057350 0.000068280 46 8 -0.000029500 0.000028284 0.000022407 47 1 0.000020686 0.000015628 0.000013921 48 8 0.000072819 -0.000101015 -0.000077357 49 1 -0.000040658 0.000006980 0.000002338 50 1 0.000016262 0.000011891 0.000020238 51 8 0.000026939 0.000055187 0.000041557 52 1 -0.000015680 0.000013877 -0.000013759 53 1 0.000011071 -0.000020100 0.000021176 54 1 -0.000000950 -0.000005473 -0.000016490 55 1 0.000003970 0.000022104 0.000023081 56 8 0.000037109 0.000016343 0.000045218 57 1 -0.000033263 -0.000010384 -0.000028892 58 1 -0.000010212 -0.000009316 -0.000023141 59 1 0.000012357 0.000012793 0.000019564 60 1 0.000048253 -0.000002486 -0.000026715 61 1 0.000077368 0.000017386 0.000106027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219798 RMS 0.000056741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225860 RMS 0.000043729 Search for a local minimum. Step number 88 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 85 86 87 88 DE= 1.73D-06 DEPred=-4.10D-07 R=-4.21D+00 Trust test=-4.21D+00 RLast= 5.68D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 -1 -1 0 1 1 -1 0 -1 0 0 0 1 1 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 ITU= 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 0 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00066 0.00150 0.00155 0.00234 Eigenvalues --- 0.00249 0.00257 0.00264 0.00400 0.00472 Eigenvalues --- 0.00491 0.00497 0.00543 0.00602 0.00838 Eigenvalues --- 0.01176 0.01254 0.01363 0.01456 0.01571 Eigenvalues --- 0.01618 0.01694 0.01762 0.01764 0.01766 Eigenvalues --- 0.01770 0.01789 0.01808 0.01843 0.01922 Eigenvalues --- 0.01987 0.02311 0.02640 0.02740 0.02859 Eigenvalues --- 0.03187 0.03242 0.03699 0.04104 0.04313 Eigenvalues --- 0.04398 0.04495 0.04622 0.04718 0.04969 Eigenvalues --- 0.05064 0.05207 0.05246 0.05347 0.05428 Eigenvalues --- 0.05483 0.05505 0.05575 0.06095 0.06416 Eigenvalues --- 0.07035 0.07372 0.07450 0.07843 0.08768 Eigenvalues --- 0.09089 0.09193 0.09706 0.11530 0.12519 Eigenvalues --- 0.12967 0.13984 0.14822 0.15157 0.15236 Eigenvalues --- 0.15579 0.15724 0.15732 0.15842 0.15917 Eigenvalues --- 0.15967 0.15995 0.15999 0.16003 0.16009 Eigenvalues --- 0.16040 0.16063 0.16164 0.16283 0.16419 Eigenvalues --- 0.16624 0.16963 0.17337 0.17385 0.17682 Eigenvalues --- 0.17937 0.18096 0.18551 0.19411 0.20127 Eigenvalues --- 0.20843 0.21394 0.22057 0.23018 0.23084 Eigenvalues --- 0.23459 0.23746 0.24199 0.24302 0.24590 Eigenvalues --- 0.24768 0.25249 0.25351 0.25535 0.25829 Eigenvalues --- 0.25944 0.26042 0.26851 0.26968 0.27423 Eigenvalues --- 0.28034 0.28334 0.28504 0.28595 0.28863 Eigenvalues --- 0.29130 0.29662 0.29813 0.30824 0.31474 Eigenvalues --- 0.31704 0.32708 0.33092 0.33542 0.34107 Eigenvalues --- 0.34440 0.34549 0.34586 0.34693 0.34719 Eigenvalues --- 0.34760 0.34764 0.34793 0.34797 0.34804 Eigenvalues --- 0.34808 0.34813 0.34815 0.34822 0.34825 Eigenvalues --- 0.34827 0.34836 0.34857 0.34892 0.34929 Eigenvalues --- 0.34963 0.35033 0.35123 0.35366 0.35932 Eigenvalues --- 0.36134 0.38294 0.38683 0.39654 0.39849 Eigenvalues --- 0.40409 0.40487 0.41081 0.41597 0.41740 Eigenvalues --- 0.41834 0.42413 0.43167 0.44643 0.46117 Eigenvalues --- 0.47436 0.48976 0.51660 0.56428 0.61424 Eigenvalues --- 0.66148 0.79070 Eigenvalue 1 is 7.69D-05 Eigenvector: D19 D21 D20 D23 D22 1 0.41998 0.41522 0.39117 0.38761 0.38641 D24 D15 D13 D14 D44 1 0.35879 -0.07367 -0.07057 -0.06892 -0.05334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-1.26155832D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.08767 0.57548 -0.05281 0.31295 0.07671 Iteration 1 RMS(Cart)= 0.00583197 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90994 -0.00004 -0.00051 0.00059 0.00008 2.91002 R2 2.91209 -0.00002 0.00019 -0.00058 -0.00040 2.91169 R3 2.87673 -0.00011 -0.00014 0.00001 -0.00013 2.87660 R4 2.06830 -0.00013 -0.00017 -0.00004 -0.00021 2.06810 R5 2.07096 0.00001 0.00000 0.00001 0.00001 2.07096 R6 2.06732 -0.00002 -0.00016 0.00022 0.00006 2.06738 R7 2.07097 -0.00001 -0.00003 0.00002 -0.00001 2.07095 R8 2.07123 0.00007 0.00022 -0.00006 0.00017 2.07139 R9 2.07105 -0.00002 -0.00004 -0.00001 -0.00005 2.07100 R10 2.06811 0.00007 0.00032 -0.00018 0.00013 2.06825 R11 2.66824 0.00007 0.00017 -0.00015 0.00002 2.66826 R12 2.53280 -0.00019 -0.00038 0.00019 -0.00019 2.53261 R13 2.67988 0.00006 0.00005 0.00011 0.00016 2.68004 R14 2.80145 0.00012 0.00029 0.00027 0.00056 2.80202 R15 2.53264 0.00005 0.00013 0.00004 0.00017 2.53281 R16 2.81826 0.00002 0.00002 -0.00005 -0.00003 2.81824 R17 2.52506 0.00012 0.00009 0.00005 0.00014 2.52520 R18 2.52002 -0.00012 -0.00007 -0.00014 -0.00021 2.51981 R19 2.64986 -0.00010 -0.00012 0.00021 0.00009 2.64995 R20 2.78172 -0.00004 -0.00013 -0.00003 -0.00016 2.78156 R21 3.28563 0.00009 0.00031 0.00019 0.00050 3.28612 R22 2.06175 0.00002 0.00006 0.00010 0.00016 2.06192 R23 2.05628 -0.00003 -0.00005 -0.00005 -0.00011 2.05617 R24 2.06880 0.00001 0.00002 0.00001 0.00003 2.06883 R25 3.39906 -0.00002 -0.00004 0.00001 -0.00003 3.39903 R26 2.76231 -0.00004 -0.00006 0.00027 0.00021 2.76252 R27 2.76845 0.00016 0.00030 0.00023 0.00053 2.76898 R28 2.06511 0.00001 0.00001 -0.00002 0.00000 2.06511 R29 2.06179 0.00000 -0.00001 0.00002 0.00001 2.06179 R30 2.05692 -0.00001 0.00000 0.00000 0.00000 2.05693 R31 2.65165 0.00004 0.00017 0.00004 0.00022 2.65187 R32 2.65092 0.00003 -0.00006 -0.00002 -0.00008 2.65084 R33 2.63250 0.00001 -0.00002 -0.00003 -0.00006 2.63244 R34 2.05109 0.00000 0.00002 -0.00002 0.00000 2.05110 R35 2.62650 0.00003 0.00010 0.00002 0.00012 2.62663 R36 2.05033 0.00000 0.00001 -0.00001 0.00000 2.05033 R37 2.62714 -0.00001 -0.00005 -0.00004 -0.00008 2.62706 R38 2.54817 -0.00003 -0.00009 -0.00003 -0.00012 2.54805 R39 2.63070 0.00004 0.00010 0.00003 0.00013 2.63083 R40 2.04966 0.00000 -0.00001 0.00001 0.00000 2.04966 R41 2.04920 -0.00002 -0.00001 0.00002 0.00001 2.04921 R42 2.52762 -0.00012 -0.00004 -0.00006 -0.00011 2.52751 R43 2.06174 -0.00005 -0.00019 -0.00009 -0.00028 2.06146 R44 2.84279 -0.00006 -0.00022 -0.00004 -0.00025 2.84253 R45 2.05769 0.00000 -0.00004 0.00000 -0.00005 2.05765 R46 2.91235 -0.00009 -0.00024 0.00004 -0.00020 2.91215 R47 2.70573 -0.00001 0.00008 0.00001 0.00009 2.70582 R48 2.08543 0.00000 -0.00004 0.00001 -0.00003 2.08540 R49 2.89683 -0.00009 -0.00019 0.00004 -0.00015 2.89668 R50 2.07134 0.00001 0.00001 0.00000 0.00001 2.07135 R51 2.07380 0.00001 0.00003 -0.00002 0.00001 2.07381 R52 2.91149 0.00000 -0.00001 -0.00006 -0.00007 2.91142 R53 2.67640 -0.00006 -0.00003 -0.00011 -0.00014 2.67626 R54 2.09061 -0.00003 -0.00005 0.00002 -0.00004 2.09058 R55 2.85779 -0.00003 -0.00004 -0.00005 -0.00009 2.85770 R56 2.07638 0.00000 0.00000 0.00000 -0.00001 2.07637 R57 2.07005 0.00001 0.00002 0.00003 0.00005 2.07010 R58 2.54768 0.00003 0.00004 -0.00001 0.00002 2.54771 R59 2.30137 0.00014 0.00014 0.00002 0.00015 2.30152 R60 1.84593 -0.00003 -0.00002 -0.00001 -0.00003 1.84590 R61 1.84284 0.00001 0.00004 -0.00003 0.00001 1.84285 R62 1.83276 0.00004 0.00008 -0.00004 0.00003 1.83280 A1 1.93985 0.00006 0.00002 0.00040 0.00042 1.94027 A2 1.93331 -0.00005 0.00148 -0.00222 -0.00075 1.93257 A3 1.87980 -0.00001 0.00023 -0.00062 -0.00039 1.87942 A4 1.92528 -0.00002 -0.00150 0.00186 0.00037 1.92564 A5 1.89271 0.00000 -0.00004 0.00032 0.00028 1.89298 A6 1.89120 0.00004 -0.00018 0.00024 0.00006 1.89127 A7 1.94304 0.00006 0.00024 0.00017 0.00042 1.94346 A8 1.92955 -0.00002 0.00037 -0.00040 -0.00002 1.92952 A9 1.92217 -0.00002 -0.00035 0.00023 -0.00012 1.92204 A10 1.88770 -0.00002 -0.00033 0.00025 -0.00008 1.88762 A11 1.88558 -0.00001 -0.00013 -0.00005 -0.00019 1.88539 A12 1.89441 0.00001 0.00019 -0.00020 -0.00002 1.89439 A13 1.94740 -0.00001 0.00028 -0.00020 0.00008 1.94748 A14 1.92487 -0.00002 0.00018 -0.00026 -0.00008 1.92479 A15 1.92574 0.00009 0.00032 0.00042 0.00074 1.92648 A16 1.88610 0.00001 0.00005 0.00005 0.00010 1.88621 A17 1.88425 -0.00004 -0.00039 -0.00018 -0.00058 1.88368 A18 1.89394 -0.00004 -0.00048 0.00018 -0.00030 1.89364 A19 2.14674 0.00011 -0.00031 0.00065 0.00034 2.14708 A20 2.00577 -0.00023 -0.00001 -0.00066 -0.00066 2.00511 A21 2.13066 0.00012 0.00032 -0.00001 0.00032 2.13098 A22 2.01910 -0.00004 -0.00012 -0.00005 -0.00017 2.01893 A23 2.10206 0.00006 -0.00014 0.00062 0.00048 2.10254 A24 2.16178 -0.00002 0.00028 -0.00057 -0.00029 2.16149 A25 2.11966 -0.00009 -0.00019 0.00008 -0.00011 2.11955 A26 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0.00002 0.00248 0.00103 0.00351 -1.20566 D121 2.95115 0.00002 0.00248 0.00099 0.00346 2.95461 D122 0.88582 0.00002 0.00251 0.00093 0.00344 0.88926 D123 2.95601 0.00001 0.00232 0.00046 0.00279 2.95880 D124 0.83315 0.00001 0.00232 0.00042 0.00274 0.83589 D125 -1.23218 0.00001 0.00235 0.00036 0.00271 -1.22947 D126 0.94482 -0.00001 0.00211 0.00057 0.00268 0.94750 D127 -1.17804 -0.00002 0.00211 0.00053 0.00264 -1.17541 D128 3.03981 -0.00001 0.00214 0.00047 0.00261 3.04242 D129 -3.13776 0.00002 0.00006 0.00028 0.00034 -3.13742 D130 -1.06310 0.00000 0.00002 0.00045 0.00047 -1.06263 D131 1.00082 0.00001 0.00001 0.00046 0.00047 1.00129 D132 -1.05663 0.00000 -0.00009 0.00034 0.00025 -1.05638 D133 1.01802 -0.00002 -0.00013 0.00052 0.00039 1.01841 D134 3.08194 -0.00002 -0.00014 0.00052 0.00038 3.08233 D135 1.03530 0.00002 0.00005 0.00025 0.00029 1.03560 D136 3.10996 0.00000 0.00001 0.00042 0.00043 3.11039 D137 -1.10931 0.00000 0.00000 0.00042 0.00043 -1.10888 D138 -3.12649 -0.00002 0.00029 -0.00030 -0.00001 -3.12650 D139 1.01227 0.00003 0.00039 -0.00035 0.00005 1.01232 D140 -1.06253 0.00000 0.00024 -0.00017 0.00007 -1.06246 D141 -2.81427 0.00001 0.00003 0.00079 0.00082 -2.81345 D142 0.33810 0.00001 -0.00003 0.00038 0.00034 0.33845 D143 1.37918 -0.00001 -0.00022 0.00046 0.00024 1.37942 D144 -1.75163 -0.00001 -0.00028 0.00005 -0.00023 -1.75186 D145 -0.63190 0.00000 0.00002 0.00056 0.00058 -0.63132 D146 2.52047 0.00000 -0.00004 0.00015 0.00011 2.52059 D147 -3.10777 0.00000 0.00001 -0.00086 -0.00085 -3.10863 D148 0.02345 0.00000 0.00006 -0.00047 -0.00040 0.02305 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.026420 0.001800 NO RMS Displacement 0.005838 0.001200 NO Predicted change in Energy=-1.890291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.171075 -3.211825 -0.401668 2 6 0 -0.272500 -4.125083 0.834056 3 1 0 0.054909 -3.605842 1.741912 4 1 0 -1.304622 -4.455466 0.983806 5 1 0 0.360882 -5.009640 0.702200 6 6 0 -0.571316 -3.965248 -1.684722 7 1 0 -0.449152 -3.338033 -2.575334 8 1 0 0.050672 -4.858795 -1.810269 9 1 0 -1.619398 -4.276212 -1.632865 10 6 0 -1.034200 -1.970268 -0.226335 11 6 0 -0.517571 -0.658010 -0.295392 12 6 0 -1.455919 0.383815 -0.082226 13 7 0 -2.738001 0.121536 0.207413 14 6 0 -3.119952 -1.158962 0.216242 15 7 0 -2.331609 -2.213515 0.005391 16 7 0 -4.466187 -1.423206 0.506495 17 6 0 -4.883634 -2.826804 0.655652 18 1 0 -4.229559 -3.299008 1.390328 19 1 0 -5.913150 -2.841203 1.007518 20 1 0 -4.807219 -3.379028 -0.286551 21 16 0 -5.681984 -0.312709 -0.052570 22 6 0 -5.574352 1.046647 1.120396 23 1 0 -6.355884 1.754543 0.833472 24 1 0 -5.761692 0.652646 2.120429 25 1 0 -4.583115 1.488235 1.035339 26 8 0 -5.336258 0.175725 -1.386344 27 8 0 -6.952784 -1.004916 0.177585 28 6 0 -1.123794 1.836074 -0.151144 29 6 0 -1.597561 2.697746 0.850027 30 6 0 -1.347137 4.067116 0.798655 31 6 0 -0.632068 4.571471 -0.281283 32 6 0 -0.161652 3.751051 -1.300213 33 6 0 -0.405852 2.382511 -1.225255 34 1 0 -0.042579 1.736540 -2.016879 35 1 0 0.385657 4.185084 -2.129968 36 9 0 -0.389699 5.896404 -0.343855 37 1 0 -1.696177 4.740727 1.574296 38 1 0 -2.158567 2.284283 1.682134 39 6 0 0.925845 -0.430580 -0.547213 40 6 0 1.744004 0.318403 0.200150 41 6 0 3.209709 0.503640 -0.082739 42 6 0 4.059844 -0.041344 1.081338 43 6 0 5.579369 0.019338 0.888941 44 6 0 6.080559 -0.955989 -0.193265 45 6 0 7.580923 -0.892792 -0.371460 46 8 0 7.981072 -1.412783 -1.549214 47 1 0 8.956203 -1.356942 -1.561735 48 8 0 8.370167 -0.441473 0.438918 49 1 0 5.827660 -1.982346 0.106610 50 1 0 5.605546 -0.783397 -1.165161 51 8 0 6.157691 -0.285509 2.145239 52 1 0 7.122382 -0.230085 2.013704 53 1 0 5.871175 1.042518 0.585919 54 1 0 3.824303 0.534118 1.984015 55 1 0 3.776574 -1.082622 1.280878 56 8 0 3.403032 1.909575 -0.272976 57 1 0 4.354674 2.077506 -0.355626 58 1 0 3.457375 -0.039802 -1.010720 59 1 0 1.369087 0.850542 1.073007 60 1 0 1.347905 -0.940995 -1.414021 61 1 0 0.872351 -2.895710 -0.496644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1688753 0.0544921 0.0438079 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5324244459 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 -0.000001 0.000599 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634619 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062684 -0.000092679 -0.000108005 2 6 -0.000008538 0.000035504 0.000043138 3 1 0.000004023 0.000009221 -0.000004379 4 1 -0.000015931 -0.000009783 -0.000036224 5 1 -0.000003991 0.000011547 0.000012233 6 6 0.000004961 0.000022338 0.000028533 7 1 -0.000012676 -0.000005041 -0.000033980 8 1 -0.000013209 0.000011829 -0.000009581 9 1 0.000019947 -0.000020305 0.000026999 10 6 -0.000039973 0.000112720 0.000060495 11 6 -0.000035949 -0.000066697 -0.000029605 12 6 -0.000086707 0.000217279 0.000062084 13 7 0.000048013 -0.000054578 -0.000068754 14 6 0.000030212 0.000006701 0.000086275 15 7 -0.000035296 -0.000080106 -0.000020854 16 7 -0.000039902 -0.000060254 -0.000109833 17 6 0.000004522 0.000024121 0.000014465 18 1 0.000001428 0.000046385 -0.000026047 19 1 0.000021523 0.000012004 0.000007105 20 1 0.000001753 -0.000010955 0.000019420 21 16 -0.000072605 0.000079323 0.000123590 22 6 -0.000011836 -0.000000300 -0.000009448 23 1 -0.000000216 0.000008003 -0.000003704 24 1 -0.000015715 0.000005638 0.000003949 25 1 -0.000003505 -0.000008952 -0.000012043 26 8 0.000139952 -0.000116279 0.000046283 27 8 -0.000074008 -0.000035666 -0.000127102 28 6 0.000080890 -0.000019687 -0.000035424 29 6 -0.000043412 -0.000021149 0.000016493 30 6 0.000001976 0.000007137 -0.000013410 31 6 0.000006155 -0.000007803 0.000003974 32 6 -0.000001888 0.000005709 0.000023631 33 6 -0.000025565 -0.000017748 -0.000016030 34 1 0.000015441 0.000000598 0.000003297 35 1 0.000010325 0.000001337 -0.000002076 36 9 0.000005628 0.000000975 -0.000018630 37 1 0.000002705 0.000004449 -0.000001954 38 1 0.000011403 0.000002326 0.000005273 39 6 0.000114494 0.000012097 -0.000036026 40 6 -0.000009828 0.000003850 0.000027576 41 6 0.000002710 0.000008425 0.000010865 42 6 -0.000026786 0.000003188 -0.000006052 43 6 0.000007486 0.000013309 -0.000044058 44 6 -0.000021439 0.000012207 0.000022073 45 6 0.000015683 0.000062832 -0.000000961 46 8 -0.000010874 -0.000034937 -0.000032612 47 1 -0.000015939 0.000001218 0.000022462 48 8 -0.000032389 -0.000009140 0.000006689 49 1 0.000011189 -0.000012074 0.000000924 50 1 -0.000003297 -0.000018495 -0.000003605 51 8 0.000038125 0.000009744 0.000034767 52 1 -0.000007028 0.000008249 -0.000009949 53 1 0.000022932 0.000008872 0.000020071 54 1 -0.000002887 0.000017483 -0.000013960 55 1 0.000007749 0.000001494 0.000016818 56 8 0.000004813 -0.000023584 0.000008624 57 1 -0.000025690 -0.000028778 -0.000008213 58 1 -0.000001841 -0.000010022 -0.000010461 59 1 0.000008471 -0.000027086 0.000015249 60 1 -0.000010566 -0.000010794 0.000038477 61 1 0.000002295 0.000014781 0.000041148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217279 RMS 0.000040913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000184579 RMS 0.000029371 Search for a local minimum. Step number 89 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 85 86 87 88 89 DE= -9.05D-07 DEPred=-1.89D-06 R= 4.79D-01 Trust test= 4.79D-01 RLast= 1.89D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 -1 0 -1 -1 0 1 1 -1 0 -1 0 0 0 1 1 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 ITU= 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 -1 ITU= 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00128 0.00149 0.00157 0.00231 Eigenvalues --- 0.00248 0.00261 0.00267 0.00413 0.00487 Eigenvalues --- 0.00495 0.00512 0.00542 0.00617 0.00829 Eigenvalues --- 0.01232 0.01273 0.01380 0.01461 0.01584 Eigenvalues --- 0.01654 0.01760 0.01763 0.01766 0.01769 Eigenvalues --- 0.01778 0.01803 0.01825 0.01875 0.01973 Eigenvalues --- 0.02092 0.02266 0.02602 0.02754 0.03052 Eigenvalues --- 0.03186 0.03318 0.03704 0.04113 0.04319 Eigenvalues --- 0.04397 0.04511 0.04602 0.04718 0.05002 Eigenvalues --- 0.05073 0.05203 0.05248 0.05347 0.05426 Eigenvalues --- 0.05495 0.05509 0.05578 0.06093 0.06413 Eigenvalues --- 0.07036 0.07366 0.07443 0.07828 0.08775 Eigenvalues --- 0.09023 0.09178 0.09776 0.11609 0.12675 Eigenvalues --- 0.13094 0.13890 0.14584 0.14976 0.15158 Eigenvalues --- 0.15568 0.15717 0.15731 0.15835 0.15916 Eigenvalues --- 0.15955 0.15996 0.16001 0.16006 0.16015 Eigenvalues --- 0.16029 0.16056 0.16179 0.16283 0.16408 Eigenvalues --- 0.16513 0.16933 0.17343 0.17412 0.17578 Eigenvalues --- 0.17950 0.18076 0.18598 0.19517 0.20272 Eigenvalues --- 0.20911 0.21460 0.22092 0.23010 0.23028 Eigenvalues --- 0.23534 0.23781 0.24238 0.24422 0.24590 Eigenvalues --- 0.24943 0.25246 0.25370 0.25681 0.25847 Eigenvalues --- 0.26001 0.26075 0.26855 0.27021 0.27426 Eigenvalues --- 0.28040 0.28291 0.28496 0.28619 0.28869 Eigenvalues --- 0.29171 0.29683 0.29956 0.30675 0.31436 Eigenvalues --- 0.32044 0.32738 0.33028 0.33454 0.34241 Eigenvalues --- 0.34457 0.34548 0.34609 0.34706 0.34742 Eigenvalues --- 0.34761 0.34768 0.34789 0.34794 0.34803 Eigenvalues --- 0.34809 0.34813 0.34814 0.34820 0.34823 Eigenvalues --- 0.34825 0.34845 0.34863 0.34893 0.34922 Eigenvalues --- 0.34975 0.35083 0.35221 0.35391 0.35929 Eigenvalues --- 0.36243 0.38297 0.38729 0.39523 0.39859 Eigenvalues --- 0.40346 0.40643 0.41016 0.41656 0.41832 Eigenvalues --- 0.42153 0.42681 0.43893 0.44972 0.45787 Eigenvalues --- 0.46997 0.49258 0.52052 0.56457 0.61499 Eigenvalues --- 0.66113 0.78973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-6.25163235D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.13235 0.07746 0.51332 0.06912 0.20775 Iteration 1 RMS(Cart)= 0.00798493 RMS(Int)= 0.00001504 Iteration 2 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91002 -0.00003 -0.00049 0.00012 -0.00037 2.90965 R2 2.91169 0.00001 0.00058 -0.00019 0.00038 2.91207 R3 2.87660 -0.00003 -0.00003 -0.00001 -0.00004 2.87656 R4 2.06810 -0.00004 -0.00003 -0.00010 -0.00013 2.06796 R5 2.07096 0.00000 -0.00001 0.00001 0.00000 2.07096 R6 2.06738 -0.00004 -0.00024 0.00001 -0.00023 2.06715 R7 2.07095 0.00000 -0.00001 -0.00001 -0.00002 2.07093 R8 2.07139 0.00002 0.00003 0.00004 0.00007 2.07147 R9 2.07100 0.00000 0.00001 -0.00002 -0.00001 2.07099 R10 2.06825 0.00002 0.00016 -0.00001 0.00015 2.06840 R11 2.66826 0.00000 0.00021 -0.00006 0.00015 2.66841 R12 2.53261 -0.00006 -0.00019 0.00000 -0.00018 2.53243 R13 2.68004 0.00003 -0.00013 0.00006 -0.00007 2.67997 R14 2.80202 -0.00008 -0.00027 0.00014 -0.00013 2.80189 R15 2.53281 -0.00006 -0.00001 -0.00006 -0.00007 2.53274 R16 2.81824 0.00003 0.00006 -0.00005 0.00001 2.81825 R17 2.52520 0.00003 0.00000 0.00002 0.00002 2.52522 R18 2.51981 0.00001 0.00013 -0.00003 0.00009 2.51990 R19 2.64995 -0.00010 -0.00019 -0.00003 -0.00023 2.64972 R20 2.78156 0.00000 0.00006 -0.00003 0.00003 2.78159 R21 3.28612 -0.00008 -0.00015 0.00002 -0.00013 3.28599 R22 2.06192 -0.00005 -0.00010 -0.00002 -0.00012 2.06180 R23 2.05617 0.00002 0.00003 0.00001 0.00004 2.05621 R24 2.06883 0.00000 0.00001 -0.00001 0.00000 2.06883 R25 3.39903 -0.00001 -0.00003 -0.00002 -0.00005 3.39898 R26 2.76252 -0.00018 -0.00027 0.00003 -0.00024 2.76229 R27 2.76898 -0.00015 -0.00021 -0.00014 -0.00034 2.76864 R28 2.06511 0.00001 0.00001 0.00001 0.00002 2.06513 R29 2.06179 -0.00001 -0.00002 -0.00001 -0.00003 2.06177 R30 2.05693 0.00001 0.00001 -0.00001 -0.00001 2.05692 R31 2.65187 -0.00002 -0.00008 0.00005 -0.00002 2.65185 R32 2.65084 0.00000 0.00004 -0.00001 0.00003 2.65087 R33 2.63244 0.00002 0.00004 -0.00002 0.00001 2.63245 R34 2.05110 0.00001 0.00001 0.00000 0.00001 2.05111 R35 2.62663 -0.00001 -0.00002 0.00002 0.00000 2.62663 R36 2.05033 0.00000 0.00000 0.00000 0.00001 2.05034 R37 2.62706 0.00001 0.00003 -0.00001 0.00002 2.62707 R38 2.54805 0.00002 0.00003 -0.00003 0.00000 2.54805 R39 2.63083 0.00000 -0.00001 0.00000 0.00000 2.63083 R40 2.04966 -0.00001 -0.00001 0.00000 -0.00001 2.04965 R41 2.04921 -0.00001 -0.00003 -0.00001 -0.00003 2.04918 R42 2.52751 -0.00002 -0.00005 -0.00001 -0.00006 2.52745 R43 2.06146 0.00002 0.00010 -0.00006 0.00005 2.06151 R44 2.84253 0.00001 0.00010 -0.00009 0.00001 2.84254 R45 2.05765 0.00001 0.00003 0.00001 0.00005 2.05769 R46 2.91215 -0.00006 -0.00009 -0.00003 -0.00012 2.91203 R47 2.70582 -0.00002 -0.00013 0.00008 -0.00005 2.70576 R48 2.08540 -0.00001 0.00001 -0.00001 0.00001 2.08541 R49 2.89668 -0.00003 -0.00002 -0.00008 -0.00011 2.89657 R50 2.07135 0.00000 0.00001 0.00000 0.00001 2.07136 R51 2.07381 0.00001 0.00002 0.00001 0.00004 2.07385 R52 2.91142 0.00005 0.00012 -0.00005 0.00007 2.91149 R53 2.67626 -0.00001 -0.00007 0.00011 0.00004 2.67630 R54 2.09058 -0.00002 -0.00003 -0.00002 -0.00004 2.09053 R55 2.85770 0.00002 0.00001 0.00001 0.00001 2.85772 R56 2.07637 0.00000 0.00001 -0.00001 0.00000 2.07637 R57 2.07010 -0.00002 -0.00005 0.00001 -0.00004 2.07006 R58 2.54771 0.00001 -0.00001 0.00000 -0.00001 2.54770 R59 2.30152 0.00000 0.00000 0.00000 0.00001 2.30152 R60 1.84590 0.00000 -0.00003 0.00001 -0.00002 1.84588 R61 1.84285 0.00001 0.00001 0.00002 0.00003 1.84288 R62 1.83280 0.00003 0.00004 0.00002 0.00006 1.83286 A1 1.94027 -0.00001 -0.00033 -0.00001 -0.00034 1.93993 A2 1.93257 0.00002 0.00185 -0.00069 0.00116 1.93373 A3 1.87942 0.00001 0.00045 -0.00001 0.00044 1.87986 A4 1.92564 -0.00002 -0.00153 0.00042 -0.00111 1.92453 A5 1.89298 0.00000 -0.00028 -0.00004 -0.00031 1.89267 A6 1.89127 0.00001 -0.00015 0.00033 0.00018 1.89145 A7 1.94346 -0.00001 -0.00011 0.00009 -0.00003 1.94343 A8 1.92952 -0.00001 0.00024 -0.00018 0.00006 1.92958 A9 1.92204 0.00000 -0.00016 0.00009 -0.00008 1.92197 A10 1.88762 0.00000 -0.00021 0.00004 -0.00018 1.88744 A11 1.88539 0.00001 0.00007 0.00004 0.00011 1.88550 A12 1.89439 0.00000 0.00018 -0.00007 0.00011 1.89451 A13 1.94748 -0.00003 0.00011 -0.00017 -0.00006 1.94742 A14 1.92479 0.00002 0.00021 -0.00011 0.00010 1.92489 A15 1.92648 -0.00002 -0.00031 0.00018 -0.00013 1.92634 A16 1.88621 0.00000 -0.00011 -0.00001 -0.00012 1.88609 A17 1.88368 0.00004 0.00024 0.00006 0.00030 1.88398 A18 1.89364 0.00000 -0.00014 0.00005 -0.00009 1.89355 A19 2.14708 -0.00003 -0.00047 0.00020 -0.00027 2.14681 A20 2.00511 0.00000 0.00048 -0.00025 0.00024 2.00535 A21 2.13098 0.00003 -0.00001 0.00004 0.00004 2.13102 A22 2.01893 0.00001 0.00005 0.00000 0.00006 2.01898 A23 2.10254 -0.00011 -0.00054 0.00008 -0.00045 2.10209 A24 2.16149 0.00009 0.00048 -0.00010 0.00038 2.16186 A25 2.11955 -0.00004 -0.00007 -0.00005 -0.00012 2.11943 A26 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-0.00093 -1.21244 D120 -1.20566 -0.00002 -0.00102 -0.00088 -0.00190 -1.20756 D121 2.95461 -0.00002 -0.00097 -0.00081 -0.00178 2.95283 D122 0.88926 -0.00001 -0.00092 -0.00085 -0.00177 0.88749 D123 2.95880 0.00001 -0.00049 -0.00069 -0.00118 2.95762 D124 0.83589 0.00000 -0.00044 -0.00062 -0.00106 0.83483 D125 -1.22947 0.00002 -0.00039 -0.00066 -0.00104 -1.23051 D126 0.94750 -0.00001 -0.00062 -0.00074 -0.00136 0.94614 D127 -1.17541 -0.00001 -0.00057 -0.00068 -0.00124 -1.17665 D128 3.04242 0.00000 -0.00051 -0.00071 -0.00123 3.04119 D129 -3.13742 0.00000 0.00003 -0.00017 -0.00014 -3.13756 D130 -1.06263 0.00001 -0.00020 -0.00021 -0.00041 -1.06304 D131 1.00129 0.00000 -0.00017 -0.00025 -0.00042 1.00087 D132 -1.05638 -0.00002 -0.00006 -0.00024 -0.00030 -1.05668 D133 1.01841 -0.00001 -0.00029 -0.00028 -0.00057 1.01784 D134 3.08233 -0.00002 -0.00025 -0.00032 -0.00058 3.08175 D135 1.03560 0.00001 0.00004 -0.00019 -0.00016 1.03544 D136 3.11039 0.00001 -0.00019 -0.00024 -0.00043 3.10995 D137 -1.10888 0.00000 -0.00016 -0.00028 -0.00044 -1.10932 D138 -3.12650 0.00001 0.00012 -0.00016 -0.00004 -3.12655 D139 1.01232 0.00001 0.00017 -0.00001 0.00016 1.01248 D140 -1.06246 -0.00001 0.00001 -0.00009 -0.00008 -1.06254 D141 -2.81345 -0.00002 -0.00070 -0.00068 -0.00138 -2.81483 D142 0.33845 0.00000 -0.00032 -0.00056 -0.00088 0.33757 D143 1.37942 -0.00001 -0.00035 -0.00065 -0.00100 1.37842 D144 -1.75186 0.00001 0.00003 -0.00053 -0.00050 -1.75237 D145 -0.63132 -0.00001 -0.00051 -0.00059 -0.00109 -0.63241 D146 2.52059 0.00002 -0.00013 -0.00046 -0.00060 2.51999 D147 -3.10863 0.00003 0.00078 -0.00018 0.00059 -3.10803 D148 0.02305 0.00000 0.00042 -0.00030 0.00011 0.02316 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.045240 0.001800 NO RMS Displacement 0.007989 0.001200 NO Predicted change in Energy=-1.375591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.163715 -3.207545 -0.404662 2 6 0 -0.272871 -4.130298 0.823079 3 1 0 0.048905 -3.618172 1.736971 4 1 0 -1.305829 -4.461569 0.963964 5 1 0 0.361237 -5.013860 0.688163 6 6 0 -0.554335 -3.951949 -1.696162 7 1 0 -0.429422 -3.317012 -2.580947 8 1 0 0.071449 -4.842267 -1.825684 9 1 0 -1.601619 -4.267091 -1.652385 10 6 0 -1.029687 -1.968199 -0.227918 11 6 0 -0.516149 -0.654699 -0.298041 12 6 0 -1.456742 0.385078 -0.084995 13 7 0 -2.737689 0.119886 0.206834 14 6 0 -3.116638 -1.161506 0.216887 15 7 0 -2.326126 -2.214401 0.005556 16 7 0 -4.461703 -1.428450 0.509497 17 6 0 -4.876307 -2.832720 0.660416 18 1 0 -4.219859 -3.303089 1.394062 19 1 0 -5.905102 -2.848737 1.014378 20 1 0 -4.800745 -3.385540 -0.281508 21 16 0 -5.680701 -0.321115 -0.048653 22 6 0 -5.574156 1.039668 1.122717 23 1 0 -6.357716 1.745541 0.836298 24 1 0 -5.758993 0.646256 2.123432 25 1 0 -4.584038 1.483355 1.035603 26 8 0 -5.338218 0.166990 -1.383247 27 8 0 -6.949552 -1.015639 0.184105 28 6 0 -1.127752 1.838067 -0.153718 29 6 0 -1.604466 2.698748 0.846888 30 6 0 -1.357070 4.068682 0.795708 31 6 0 -0.641865 4.574562 -0.283428 32 6 0 -0.168380 3.755084 -1.301705 33 6 0 -0.409530 2.385996 -1.226900 34 1 0 -0.044013 1.740762 -2.018068 35 1 0 0.378836 4.190371 -2.130860 36 9 0 -0.402443 5.900037 -0.345857 37 1 0 -1.708590 4.741590 1.570846 38 1 0 -2.165568 2.284119 1.678356 39 6 0 0.926798 -0.424720 -0.549838 40 6 0 1.744258 0.323836 0.198661 41 6 0 3.210226 0.508995 -0.082938 42 6 0 4.058932 -0.036295 1.081954 43 6 0 5.578567 0.022529 0.890303 44 6 0 6.079313 -0.956018 -0.189254 45 6 0 7.579796 -0.894835 -0.367219 46 8 0 7.979947 -1.419775 -1.542771 47 1 0 8.955151 -1.365391 -1.555075 48 8 0 8.369234 -0.441479 0.441837 49 1 0 5.825465 -1.981281 0.113551 50 1 0 5.604697 -0.785717 -1.161724 51 8 0 6.155822 -0.279900 2.147700 52 1 0 7.120647 -0.225700 2.016523 53 1 0 5.871471 1.044709 0.585061 54 1 0 3.823593 0.540614 1.983765 55 1 0 3.774144 -1.076979 1.282540 56 8 0 3.404609 1.914839 -0.272551 57 1 0 4.356561 2.082200 -0.353160 58 1 0 3.458684 -0.034299 -1.010798 59 1 0 1.368861 0.854423 1.072288 60 1 0 1.349594 -0.934322 -1.416796 61 1 0 0.879917 -2.889725 -0.490442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687156 0.0545117 0.0438128 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5193487373 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 0.000048 -0.000461 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.75634703 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015923 0.000013613 0.000023111 2 6 -0.000003979 -0.000003505 -0.000007824 3 1 -0.000001328 0.000001783 -0.000004126 4 1 0.000001787 0.000005615 0.000009627 5 1 -0.000002983 -0.000004666 -0.000001146 6 6 0.000001516 0.000013531 -0.000001700 7 1 0.000001106 -0.000000600 0.000006798 8 1 -0.000003198 -0.000000137 0.000008566 9 1 -0.000003030 0.000004043 -0.000010253 10 6 0.000003658 -0.000020397 -0.000042104 11 6 -0.000018893 -0.000007042 0.000021778 12 6 -0.000010058 0.000006536 -0.000009893 13 7 0.000010947 0.000020502 -0.000000160 14 6 -0.000000430 -0.000018753 0.000014045 15 7 0.000001272 0.000019820 0.000005681 16 7 0.000003631 -0.000005728 -0.000013171 17 6 -0.000012669 0.000015864 -0.000005434 18 1 0.000004595 0.000004475 -0.000012229 19 1 0.000002899 0.000001343 0.000003413 20 1 0.000000199 -0.000001639 0.000011921 21 16 -0.000030684 0.000007933 -0.000054697 22 6 -0.000003521 -0.000004166 -0.000004883 23 1 -0.000000192 -0.000000716 0.000001417 24 1 -0.000000451 -0.000000909 -0.000000698 25 1 0.000004042 -0.000004604 -0.000006205 26 8 0.000013086 -0.000029106 0.000009224 27 8 0.000022157 0.000008449 0.000052197 28 6 0.000011921 -0.000016412 -0.000010640 29 6 -0.000003234 -0.000003381 0.000004115 30 6 -0.000003549 0.000002642 -0.000007033 31 6 0.000006619 -0.000008870 0.000007522 32 6 -0.000003853 0.000002753 0.000005573 33 6 0.000001467 0.000012909 -0.000003059 34 1 0.000002227 0.000000889 -0.000003026 35 1 -0.000000613 -0.000002457 0.000000281 36 9 0.000002143 0.000000504 -0.000008838 37 1 -0.000000371 -0.000001399 0.000000682 38 1 -0.000000757 0.000001201 0.000000293 39 6 0.000025622 0.000002323 0.000018479 40 6 0.000002438 -0.000024334 0.000000289 41 6 -0.000006485 0.000020196 0.000002442 42 6 0.000011249 -0.000005437 -0.000007876 43 6 -0.000009233 -0.000003164 -0.000005917 44 6 -0.000002082 -0.000014734 0.000001616 45 6 -0.000002696 -0.000002536 -0.000002571 46 8 -0.000004454 0.000013266 -0.000002588 47 1 0.000000268 -0.000004850 0.000005220 48 8 0.000006639 0.000002776 0.000007248 49 1 -0.000003298 0.000003915 0.000005790 50 1 0.000000876 -0.000002632 0.000001366 51 8 -0.000018445 0.000003684 0.000005674 52 1 0.000005373 0.000003076 -0.000004932 53 1 0.000002501 0.000002118 0.000006161 54 1 -0.000001397 -0.000000662 0.000003753 55 1 -0.000003478 0.000004109 -0.000000826 56 8 0.000002650 -0.000000325 -0.000000215 57 1 -0.000002523 -0.000001835 0.000002888 58 1 -0.000001491 -0.000004745 -0.000003630 59 1 0.000000732 0.000003160 0.000001406 60 1 -0.000012967 -0.000000309 0.000009038 61 1 0.000002796 -0.000002981 -0.000021942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054697 RMS 0.000010882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056851 RMS 0.000007358 Search for a local minimum. Step number 90 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= -8.34D-07 DEPred=-1.38D-06 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 8.4090D-02 9.5338D-02 Trust test= 6.06D-01 RLast= 3.18D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 1 -1 1 -1 0 -1 -1 0 1 1 -1 0 -1 0 0 0 1 ITU= 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 ITU= 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 0 ITU= -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00135 0.00149 0.00220 0.00234 Eigenvalues --- 0.00247 0.00262 0.00266 0.00407 0.00488 Eigenvalues --- 0.00495 0.00528 0.00549 0.00617 0.00842 Eigenvalues --- 0.01225 0.01371 0.01448 0.01555 0.01580 Eigenvalues --- 0.01674 0.01761 0.01764 0.01766 0.01769 Eigenvalues --- 0.01787 0.01809 0.01832 0.01887 0.01965 Eigenvalues --- 0.02176 0.02275 0.02674 0.02742 0.03166 Eigenvalues --- 0.03265 0.03407 0.03701 0.04085 0.04310 Eigenvalues --- 0.04368 0.04485 0.04637 0.04720 0.04992 Eigenvalues --- 0.05091 0.05179 0.05241 0.05359 0.05428 Eigenvalues --- 0.05467 0.05501 0.05594 0.06085 0.06418 Eigenvalues --- 0.07039 0.07381 0.07450 0.07887 0.08765 Eigenvalues --- 0.09069 0.09151 0.09763 0.11819 0.12698 Eigenvalues --- 0.13250 0.13826 0.14546 0.14978 0.15110 Eigenvalues --- 0.15583 0.15701 0.15718 0.15885 0.15907 Eigenvalues --- 0.15966 0.15997 0.16003 0.16005 0.16014 Eigenvalues --- 0.16040 0.16076 0.16180 0.16263 0.16400 Eigenvalues --- 0.16709 0.16954 0.17173 0.17312 0.17418 Eigenvalues --- 0.17984 0.18177 0.18518 0.19366 0.20067 Eigenvalues --- 0.20492 0.21273 0.22022 0.22908 0.23002 Eigenvalues --- 0.23408 0.23722 0.24228 0.24375 0.24475 Eigenvalues --- 0.24902 0.25161 0.25346 0.25642 0.25748 Eigenvalues --- 0.25876 0.26131 0.26646 0.26953 0.27432 Eigenvalues --- 0.28041 0.28402 0.28497 0.28641 0.28888 Eigenvalues --- 0.29066 0.29849 0.29935 0.30547 0.31630 Eigenvalues --- 0.32033 0.32708 0.33116 0.33538 0.34144 Eigenvalues --- 0.34289 0.34436 0.34612 0.34707 0.34721 Eigenvalues --- 0.34751 0.34759 0.34785 0.34796 0.34800 Eigenvalues --- 0.34807 0.34813 0.34814 0.34818 0.34820 Eigenvalues --- 0.34828 0.34842 0.34862 0.34882 0.34916 Eigenvalues --- 0.34988 0.35046 0.35265 0.35571 0.35923 Eigenvalues --- 0.36050 0.38292 0.38712 0.39207 0.39872 Eigenvalues --- 0.40378 0.40680 0.41078 0.41504 0.41829 Eigenvalues --- 0.41971 0.42452 0.43646 0.43911 0.45253 Eigenvalues --- 0.47134 0.48907 0.51508 0.56391 0.61729 Eigenvalues --- 0.66476 0.78301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-3.30497022D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59084 0.09621 0.05536 0.24740 0.01019 Iteration 1 RMS(Cart)= 0.00115060 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90965 0.00000 -0.00001 -0.00002 -0.00003 2.90962 R2 2.91207 0.00001 0.00004 0.00002 0.00006 2.91213 R3 2.87656 -0.00001 0.00001 -0.00006 -0.00004 2.87652 R4 2.06796 0.00002 0.00006 -0.00002 0.00004 2.06800 R5 2.07096 0.00000 0.00000 0.00001 0.00000 2.07097 R6 2.06715 0.00001 0.00001 0.00001 0.00002 2.06717 R7 2.07093 0.00000 0.00001 0.00000 0.00001 2.07094 R8 2.07147 -0.00001 -0.00003 0.00001 -0.00001 2.07145 R9 2.07099 0.00001 0.00001 0.00001 0.00002 2.07101 R10 2.06840 -0.00001 -0.00002 0.00001 -0.00001 2.06839 R11 2.66841 -0.00004 -0.00001 -0.00007 -0.00008 2.66834 R12 2.53243 0.00000 0.00004 -0.00003 0.00001 2.53244 R13 2.67997 0.00002 -0.00001 0.00005 0.00004 2.68001 R14 2.80189 -0.00002 -0.00004 -0.00003 -0.00008 2.80181 R15 2.53274 0.00002 0.00000 0.00001 0.00001 2.53275 R16 2.81825 0.00001 0.00001 0.00003 0.00003 2.81828 R17 2.52522 0.00001 -0.00003 0.00008 0.00005 2.52527 R18 2.51990 -0.00001 0.00000 -0.00003 -0.00003 2.51987 R19 2.64972 -0.00001 0.00004 -0.00006 -0.00003 2.64969 R20 2.78159 0.00000 0.00001 -0.00001 0.00000 2.78159 R21 3.28599 -0.00002 -0.00001 -0.00004 -0.00005 3.28594 R22 2.06180 -0.00001 0.00001 -0.00002 -0.00001 2.06179 R23 2.05621 0.00000 0.00000 0.00001 0.00001 2.05622 R24 2.06883 0.00000 0.00001 0.00000 0.00001 2.06884 R25 3.39898 0.00000 0.00001 0.00000 0.00001 3.39899 R26 2.76229 -0.00003 0.00002 -0.00009 -0.00006 2.76222 R27 2.76864 0.00006 0.00005 0.00004 0.00009 2.76873 R28 2.06513 0.00000 -0.00001 0.00000 0.00000 2.06513 R29 2.06177 0.00000 0.00001 -0.00001 0.00000 2.06177 R30 2.05692 0.00000 0.00000 0.00001 0.00001 2.05693 R31 2.65185 -0.00001 -0.00002 -0.00002 -0.00003 2.65181 R32 2.65087 0.00000 0.00000 0.00001 0.00001 2.65088 R33 2.63245 0.00000 0.00001 0.00001 0.00002 2.63247 R34 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R35 2.62663 -0.00001 -0.00001 -0.00001 -0.00002 2.62661 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62707 0.00000 0.00001 0.00001 0.00001 2.62709 R38 2.54805 0.00001 0.00002 0.00000 0.00002 2.54807 R39 2.63083 -0.00001 -0.00001 0.00000 -0.00001 2.63082 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04918 0.00000 0.00001 -0.00001 0.00000 2.04918 R42 2.52745 0.00001 0.00005 -0.00004 0.00000 2.52746 R43 2.06151 0.00001 0.00002 0.00003 0.00005 2.06155 R44 2.84254 0.00000 0.00003 -0.00001 0.00001 2.84256 R45 2.05769 0.00000 -0.00001 0.00001 0.00000 2.05769 R46 2.91203 0.00000 0.00003 -0.00002 0.00002 2.91204 R47 2.70576 0.00000 -0.00001 0.00001 0.00000 2.70577 R48 2.08541 0.00000 0.00000 -0.00001 -0.00001 2.08540 R49 2.89657 0.00001 0.00004 -0.00002 0.00002 2.89660 R50 2.07136 0.00000 0.00000 -0.00001 -0.00001 2.07135 R51 2.07385 0.00000 -0.00001 0.00001 0.00000 2.07385 R52 2.91149 0.00000 0.00001 0.00000 0.00001 2.91150 R53 2.67630 -0.00001 -0.00004 0.00002 -0.00003 2.67628 R54 2.09053 0.00000 0.00002 -0.00004 -0.00002 2.09052 R55 2.85772 -0.00001 0.00001 -0.00003 -0.00002 2.85770 R56 2.07637 0.00000 0.00000 0.00000 0.00001 2.07638 R57 2.07006 0.00000 0.00000 0.00000 0.00000 2.07005 R58 2.54770 0.00000 0.00000 0.00001 0.00001 2.54771 R59 2.30152 0.00000 -0.00002 0.00002 0.00000 2.30152 R60 1.84588 0.00000 0.00000 -0.00001 0.00000 1.84588 R61 1.84288 0.00000 -0.00001 0.00001 -0.00001 1.84287 R62 1.83286 0.00000 -0.00001 0.00001 0.00000 1.83286 A1 1.93993 0.00000 0.00002 0.00006 0.00008 1.94001 A2 1.93373 0.00001 0.00016 -0.00003 0.00014 1.93387 A3 1.87986 0.00000 -0.00002 -0.00003 -0.00005 1.87981 A4 1.92453 0.00000 -0.00006 -0.00001 -0.00006 1.92447 A5 1.89267 0.00001 0.00003 0.00004 0.00007 1.89273 A6 1.89145 -0.00001 -0.00015 -0.00004 -0.00019 1.89126 A7 1.94343 -0.00001 -0.00005 -0.00001 -0.00006 1.94338 A8 1.92958 0.00000 0.00006 0.00001 0.00006 1.92964 A9 1.92197 0.00000 -0.00001 -0.00001 -0.00001 1.92195 A10 1.88744 0.00000 0.00001 0.00000 0.00000 1.88744 A11 1.88550 0.00000 -0.00002 0.00001 -0.00001 1.88549 A12 1.89451 0.00000 0.00001 0.00001 0.00002 1.89452 A13 1.94742 0.00001 0.00006 -0.00001 0.00005 1.94747 A14 1.92489 0.00000 0.00003 0.00003 0.00006 1.92495 A15 1.92634 0.00000 -0.00008 0.00002 -0.00006 1.92628 A16 1.88609 0.00000 0.00002 -0.00001 0.00001 1.88610 A17 1.88398 0.00000 -0.00003 -0.00002 -0.00005 1.88393 A18 1.89355 0.00000 0.00001 -0.00002 -0.00002 1.89353 A19 2.14681 -0.00001 -0.00007 0.00007 0.00000 2.14681 A20 2.00535 0.00000 0.00009 -0.00011 -0.00002 2.00533 A21 2.13102 0.00001 -0.00002 0.00004 0.00002 2.13104 A22 2.01898 0.00000 0.00000 0.00000 0.00000 2.01898 A23 2.10209 -0.00003 -0.00002 -0.00002 -0.00004 2.10205 A24 2.16186 0.00003 0.00002 0.00002 0.00005 2.16191 A25 2.11943 -0.00001 0.00002 -0.00002 0.00000 2.11944 A26 2.16649 0.00002 0.00000 0.00003 0.00003 2.16652 A27 1.99725 -0.00001 -0.00003 -0.00001 -0.00003 1.99721 A28 2.05150 -0.00001 -0.00002 -0.00002 -0.00003 2.05147 A29 2.19919 0.00001 0.00001 0.00001 0.00001 2.19920 A30 2.04447 0.00000 0.00004 -0.00004 0.00000 2.04447 A31 2.03916 -0.00001 -0.00004 0.00003 -0.00001 2.03915 A32 2.04435 0.00000 0.00001 -0.00002 -0.00001 2.04434 A33 2.06374 0.00000 -0.00005 0.00002 -0.00003 2.06371 A34 2.07631 0.00000 0.00003 -0.00002 0.00001 2.07633 A35 2.02972 0.00000 0.00007 -0.00005 0.00002 2.02974 A36 1.88679 -0.00002 -0.00005 -0.00005 -0.00010 1.88669 A37 1.88990 0.00000 0.00001 0.00000 0.00001 1.88991 A38 1.95421 0.00002 0.00006 0.00002 0.00009 1.95430 A39 1.92174 0.00000 -0.00002 0.00000 -0.00002 1.92172 A40 1.89580 0.00000 0.00000 0.00002 0.00002 1.89582 A41 1.91528 -0.00001 -0.00001 0.00000 -0.00001 1.91527 A42 1.80412 0.00000 -0.00001 -0.00002 -0.00003 1.80410 A43 1.91927 -0.00001 -0.00004 0.00000 -0.00004 1.91923 A44 1.82787 -0.00001 0.00001 -0.00005 -0.00004 1.82783 A45 1.90508 0.00000 0.00001 0.00002 0.00003 1.90511 A46 1.88229 0.00001 0.00002 0.00002 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1.96207 A103 2.18957 -0.00001 0.00001 -0.00003 -0.00002 2.18954 A104 2.13150 0.00001 0.00000 0.00002 0.00001 2.13152 A105 1.86046 -0.00001 -0.00003 0.00000 -0.00003 1.86043 A106 1.84623 0.00000 -0.00003 0.00004 0.00001 1.84624 A107 1.88986 -0.00001 0.00001 -0.00005 -0.00004 1.88982 D1 3.09526 0.00000 0.00053 0.00036 0.00088 3.09615 D2 -1.08931 0.00000 0.00054 0.00035 0.00089 -1.08841 D3 1.00415 0.00001 0.00058 0.00036 0.00094 1.00509 D4 -1.04167 0.00000 0.00059 0.00037 0.00096 -1.04070 D5 1.05695 0.00001 0.00060 0.00037 0.00097 1.05792 D6 -3.13278 0.00001 0.00065 0.00038 0.00102 -3.13176 D7 1.02429 0.00000 0.00049 0.00029 0.00079 1.02507 D8 3.12290 0.00000 0.00050 0.00029 0.00079 3.12370 D9 -1.06683 0.00000 0.00055 0.00030 0.00085 -1.06598 D10 -3.09013 0.00000 0.00047 0.00049 0.00097 -3.08916 D11 -0.99373 0.00001 0.00055 0.00050 0.00105 -0.99268 D12 1.09835 0.00001 0.00052 0.00050 0.00103 1.09938 D13 1.04152 0.00000 0.00028 0.00049 0.00078 1.04230 D14 3.13792 0.00000 0.00036 0.00049 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-3.08067 0.00000 -0.00031 0.00012 -0.00020 -3.08087 D34 0.05490 0.00000 -0.00019 -0.00001 -0.00020 0.05470 D35 -2.21244 0.00000 -0.00081 0.00016 -0.00065 -2.21310 D36 0.90734 0.00000 -0.00065 0.00009 -0.00056 0.90678 D37 0.90399 0.00000 -0.00055 0.00013 -0.00042 0.90357 D38 -2.25941 0.00000 -0.00039 0.00006 -0.00033 -2.25974 D39 -0.06381 0.00000 0.00001 -0.00004 -0.00003 -0.06384 D40 3.08325 0.00000 -0.00011 0.00008 -0.00003 3.08322 D41 -2.35033 0.00000 0.00030 0.00023 0.00053 -2.34980 D42 0.84790 0.00001 0.00046 0.00029 0.00075 0.84865 D43 0.78562 0.00000 0.00042 0.00011 0.00053 0.78616 D44 -2.29934 0.00001 0.00058 0.00017 0.00076 -2.29858 D45 0.04131 0.00000 0.00000 -0.00006 -0.00006 0.04124 D46 -3.13027 0.00001 0.00015 -0.00008 0.00007 -3.13020 D47 0.01011 0.00001 0.00005 0.00011 0.00017 0.01028 D48 -3.10158 0.00000 -0.00010 0.00013 0.00003 -3.10154 D49 -3.03630 -0.00001 -0.00016 -0.00008 -0.00024 -3.03654 D50 0.61671 -0.00001 -0.00030 0.00003 -0.00027 0.61644 D51 0.07810 0.00000 -0.00002 -0.00010 -0.00012 0.07799 D52 -2.55207 0.00000 -0.00016 0.00002 -0.00014 -2.55221 D53 0.92815 0.00000 0.00022 0.00012 0.00034 0.92850 D54 3.00983 0.00000 0.00018 0.00010 0.00028 3.01011 D55 -1.15947 0.00000 0.00022 0.00011 0.00033 -1.15915 D56 -2.71138 0.00000 0.00035 0.00002 0.00036 -2.71102 D57 -0.62971 0.00000 0.00030 0.00000 0.00030 -0.62941 D58 1.48417 0.00000 0.00034 0.00001 0.00035 1.48452 D59 -1.36143 0.00000 0.00010 -0.00017 -0.00007 -1.36150 D60 0.67069 0.00000 0.00008 -0.00015 -0.00007 0.67062 D61 2.95229 -0.00001 0.00007 -0.00017 -0.00010 2.95219 D62 2.28185 0.00000 0.00000 -0.00008 -0.00008 2.28177 D63 -1.96921 0.00000 -0.00002 -0.00006 -0.00008 -1.96929 D64 0.31238 -0.00001 -0.00003 -0.00007 -0.00011 0.31228 D65 -3.09883 0.00000 -0.00005 0.00000 -0.00005 -3.09888 D66 -1.02680 0.00000 -0.00005 -0.00002 -0.00007 -1.02687 D67 1.09444 0.00000 -0.00007 0.00001 -0.00006 1.09438 D68 1.14222 0.00001 0.00000 0.00000 0.00000 1.14222 D69 -3.06893 0.00001 0.00000 -0.00002 -0.00002 -3.06895 D70 -0.94770 0.00001 -0.00002 0.00001 -0.00001 -0.94771 D71 -1.16933 0.00000 -0.00003 -0.00006 -0.00008 -1.16941 D72 0.90271 -0.00001 -0.00003 -0.00008 -0.00011 0.90260 D73 3.02394 -0.00001 -0.00005 -0.00005 -0.00010 3.02384 D74 -3.10404 0.00000 0.00010 0.00005 0.00015 -3.10388 D75 0.04936 0.00000 0.00005 0.00003 0.00008 0.04944 D76 -0.01723 0.00000 -0.00006 -0.00001 -0.00007 -0.01729 D77 3.13616 0.00000 -0.00011 -0.00003 -0.00013 3.13603 D78 3.08808 0.00000 -0.00008 -0.00007 -0.00015 3.08793 D79 -0.04143 0.00000 -0.00014 -0.00005 -0.00019 -0.04162 D80 0.00276 0.00000 0.00008 -0.00001 0.00007 0.00283 D81 -3.12674 0.00000 0.00002 0.00001 0.00003 -3.12671 D82 0.01739 0.00000 0.00001 0.00000 0.00001 0.01740 D83 -3.12620 0.00000 0.00001 -0.00002 -0.00001 -3.12621 D84 -3.13607 0.00000 0.00006 0.00002 0.00008 -3.13599 D85 0.00353 0.00000 0.00006 0.00000 0.00006 0.00359 D86 -0.00311 0.00000 0.00002 0.00002 0.00004 -0.00307 D87 3.13613 0.00000 0.00006 -0.00004 0.00002 3.13615 D88 3.14043 0.00000 0.00002 0.00004 0.00006 3.14049 D89 -0.00351 0.00000 0.00006 -0.00002 0.00004 -0.00347 D90 -0.01091 0.00000 0.00000 -0.00004 -0.00003 -0.01094 D91 3.13294 0.00000 0.00002 -0.00002 0.00000 3.13294 D92 3.13303 0.00000 -0.00004 0.00003 -0.00001 3.13302 D93 -0.00630 0.00000 -0.00002 0.00004 0.00002 -0.00628 D94 0.01098 0.00000 -0.00005 0.00003 -0.00002 0.01095 D95 3.14056 0.00000 0.00001 0.00001 0.00002 3.14058 D96 -3.13291 0.00000 -0.00007 0.00001 -0.00006 -3.13297 D97 -0.00333 0.00000 -0.00001 0.00000 -0.00002 -0.00334 D98 3.12194 0.00001 0.00040 0.00007 0.00047 3.12240 D99 -0.02545 0.00000 0.00013 0.00000 0.00013 -0.02532 D100 0.00253 0.00001 0.00023 0.00014 0.00037 0.00290 D101 3.13832 0.00000 -0.00004 0.00008 0.00004 3.13836 D102 -2.06035 0.00000 0.00014 -0.00003 0.00011 -2.06024 D103 2.10137 0.00000 0.00009 0.00003 0.00012 2.10149 D104 0.03997 0.00000 0.00012 0.00001 0.00013 0.04010 D105 1.08675 0.00000 0.00040 0.00003 0.00043 1.08718 D106 -1.03471 0.00000 0.00035 0.00009 0.00044 -1.03427 D107 -3.09611 0.00000 0.00038 0.00007 0.00045 -3.09566 D108 3.08698 0.00000 0.00034 0.00011 0.00045 3.08743 D109 -1.09055 0.00000 0.00043 0.00008 0.00051 -1.09004 D110 0.94117 0.00000 0.00041 0.00011 0.00052 0.94170 D111 -1.13509 0.00000 0.00033 0.00007 0.00040 -1.13469 D112 0.97057 0.00000 0.00041 0.00004 0.00046 0.97103 D113 3.00229 0.00000 0.00039 0.00008 0.00047 3.00277 D114 1.00009 0.00000 0.00033 0.00005 0.00038 1.00046 D115 3.10575 0.00000 0.00041 0.00002 0.00043 3.10618 D116 -1.14571 0.00000 0.00039 0.00005 0.00044 -1.14527 D117 3.02715 0.00000 -0.00021 0.00086 0.00065 3.02780 D118 0.92025 0.00000 -0.00027 0.00088 0.00061 0.92087 D119 -1.21244 0.00000 -0.00024 0.00091 0.00067 -1.21178 D120 -1.20756 0.00000 0.00044 -0.00025 0.00019 -1.20737 D121 2.95283 0.00000 0.00041 -0.00021 0.00020 2.95303 D122 0.88749 0.00000 0.00043 -0.00020 0.00023 0.88772 D123 2.95762 0.00000 0.00034 -0.00023 0.00011 2.95773 D124 0.83483 0.00000 0.00031 -0.00019 0.00012 0.83495 D125 -1.23051 0.00000 0.00033 -0.00018 0.00014 -1.23037 D126 0.94614 0.00000 0.00038 -0.00028 0.00010 0.94624 D127 -1.17665 0.00000 0.00035 -0.00024 0.00011 -1.17655 D128 3.04119 0.00000 0.00037 -0.00024 0.00013 3.04132 D129 -3.13756 0.00000 0.00009 -0.00013 -0.00004 -3.13760 D130 -1.06304 0.00000 0.00015 -0.00014 0.00001 -1.06303 D131 1.00087 0.00000 0.00016 -0.00014 0.00001 1.00089 D132 -1.05668 0.00000 0.00013 -0.00015 -0.00002 -1.05670 D133 1.01784 0.00000 0.00019 -0.00016 0.00003 1.01787 D134 3.08175 0.00000 0.00019 -0.00016 0.00004 3.08179 D135 1.03544 0.00000 0.00008 -0.00010 -0.00001 1.03543 D136 3.10995 0.00000 0.00014 -0.00011 0.00004 3.10999 D137 -1.10932 0.00000 0.00015 -0.00011 0.00004 -1.10928 D138 -3.12655 0.00001 0.00012 0.00021 0.00034 -3.12621 D139 1.01248 0.00000 0.00004 0.00023 0.00027 1.01275 D140 -1.06254 0.00000 0.00011 0.00015 0.00025 -1.06229 D141 -2.81483 0.00000 0.00017 0.00027 0.00044 -2.81439 D142 0.33757 0.00001 0.00011 0.00032 0.00043 0.33800 D143 1.37842 0.00000 0.00012 0.00026 0.00038 1.37880 D144 -1.75237 0.00000 0.00006 0.00031 0.00037 -1.75199 D145 -0.63241 0.00000 0.00011 0.00029 0.00040 -0.63201 D146 2.51999 0.00000 0.00005 0.00034 0.00039 2.52038 D147 -3.10803 0.00001 0.00005 0.00012 0.00018 -3.10786 D148 0.02316 0.00001 0.00011 0.00007 0.00018 0.02335 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006265 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-7.377291D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.164708 -3.208133 -0.403757 2 6 0 -0.275446 -4.131794 0.823139 3 1 0 0.044712 -3.620147 1.737868 4 1 0 -1.308490 -4.463600 0.962213 5 1 0 0.359260 -5.014991 0.688602 6 6 0 -0.554210 -3.951309 -1.696335 7 1 0 -0.427230 -3.316022 -2.580565 8 1 0 0.070667 -4.842335 -1.825458 9 1 0 -1.601940 -4.265190 -1.654327 10 6 0 -1.030297 -1.968537 -0.227095 11 6 0 -0.516354 -0.655235 -0.297182 12 6 0 -1.456709 0.384859 -0.084510 13 7 0 -2.737826 0.120083 0.206981 14 6 0 -3.117140 -1.161231 0.217013 15 7 0 -2.326897 -2.214352 0.005911 16 7 0 -4.462369 -1.427773 0.509173 17 6 0 -4.877442 -2.831940 0.659755 18 1 0 -4.221532 -3.302430 1.393798 19 1 0 -5.906445 -2.847715 1.013136 20 1 0 -4.801481 -3.384807 -0.282115 21 16 0 -5.680830 -0.319969 -0.049137 22 6 0 -5.574239 1.040506 1.122594 23 1 0 -6.357460 1.746697 0.836035 24 1 0 -5.759596 0.646918 2.123142 25 1 0 -4.583937 1.483896 1.035980 26 8 0 -5.337714 0.168284 -1.383479 27 8 0 -6.949979 -1.014245 0.183038 28 6 0 -1.127308 1.837771 -0.153282 29 6 0 -1.603519 2.698584 0.847425 30 6 0 -1.355860 4.068475 0.796077 31 6 0 -0.640926 4.574143 -0.283325 32 6 0 -0.167988 3.754520 -1.301749 33 6 0 -0.409395 2.385492 -1.226783 34 1 0 -0.044302 1.740129 -2.018041 35 1 0 0.379033 4.189647 -2.131114 36 9 0 -0.401240 5.899575 -0.345902 37 1 0 -1.707000 4.741500 1.571283 38 1 0 -2.164485 2.284126 1.679071 39 6 0 0.926661 -0.425777 -0.548829 40 6 0 1.744313 0.323029 0.199215 41 6 0 3.210245 0.507951 -0.082763 42 6 0 4.059245 -0.037046 1.082063 43 6 0 5.578852 0.022178 0.890219 44 6 0 6.079801 -0.956070 -0.189520 45 6 0 7.580239 -0.894335 -0.367594 46 8 0 7.980447 -1.418484 -1.543486 47 1 0 8.955641 -1.363933 -1.555751 48 8 0 8.369597 -0.441187 0.441655 49 1 0 5.826297 -1.981472 0.113115 50 1 0 5.605064 -0.785764 -1.161927 51 8 0 6.156349 -0.280285 2.147479 52 1 0 7.121133 -0.225524 2.016265 53 1 0 5.871383 1.044495 0.585114 54 1 0 3.823863 0.539777 1.983914 55 1 0 3.774765 -1.077814 1.282644 56 8 0 3.404630 1.913736 -0.272814 57 1 0 4.356537 2.080932 -0.354275 58 1 0 3.458488 -0.035614 -1.010515 59 1 0 1.369068 0.854253 1.072517 60 1 0 1.349402 -0.936033 -1.415460 61 1 0 0.879130 -2.890531 -0.488100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687372 0.0545063 0.0438108 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5010284431 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000006 0.000054 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1968.75634717 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007724 0.000001172 -0.000004934 2 6 0.000000507 0.000003487 0.000000547 3 1 -0.000001866 0.000000237 0.000000229 4 1 0.000000775 0.000001768 0.000001674 5 1 -0.000000507 0.000001005 0.000000335 6 6 0.000006575 -0.000001587 0.000000385 7 1 0.000001760 0.000000872 -0.000000791 8 1 0.000000256 0.000001971 0.000000960 9 1 -0.000000909 0.000001054 -0.000000920 10 6 0.000002366 0.000002473 0.000001713 11 6 0.000001210 0.000000175 0.000001118 12 6 0.000000411 -0.000001263 -0.000002999 13 7 0.000001630 0.000002365 0.000005968 14 6 0.000001453 0.000000960 -0.000003788 15 7 0.000005510 0.000004856 0.000002023 16 7 -0.000000363 -0.000003559 -0.000002756 17 6 -0.000000127 0.000002051 -0.000003342 18 1 0.000000175 0.000000659 -0.000001338 19 1 0.000000259 0.000000433 -0.000000430 20 1 0.000001041 0.000000249 0.000001465 21 16 0.000003386 -0.000005433 0.000001710 22 6 -0.000000312 -0.000000508 -0.000000824 23 1 0.000002160 -0.000001395 -0.000002270 24 1 0.000000336 -0.000000595 -0.000000349 25 1 0.000001109 -0.000000885 -0.000001695 26 8 -0.000002114 0.000002353 -0.000003922 27 8 0.000002694 0.000001407 -0.000000585 28 6 -0.000001917 -0.000003976 0.000000855 29 6 0.000002208 -0.000000839 -0.000002197 30 6 -0.000000091 -0.000001521 -0.000000119 31 6 0.000000912 -0.000003091 -0.000000595 32 6 0.000000091 -0.000000981 0.000000586 33 6 0.000001970 -0.000000050 -0.000000581 34 1 -0.000000501 0.000000303 -0.000000766 35 1 -0.000000192 -0.000000985 -0.000000321 36 9 0.000000722 -0.000000969 -0.000002002 37 1 0.000000363 -0.000002101 -0.000000233 38 1 -0.000000054 -0.000000999 -0.000000294 39 6 -0.000007006 0.000007298 0.000009539 40 6 0.000002759 -0.000009403 -0.000006366 41 6 -0.000000598 0.000005869 0.000000651 42 6 0.000000675 -0.000002994 0.000002946 43 6 -0.000000883 -0.000002091 0.000000660 44 6 -0.000001838 0.000001769 0.000000252 45 6 0.000000014 -0.000001747 0.000002231 46 8 -0.000000351 0.000003707 -0.000001031 47 1 -0.000003423 -0.000001895 0.000001626 48 8 -0.000002995 0.000001879 0.000002283 49 1 -0.000000255 0.000000577 0.000001162 50 1 0.000000545 0.000000893 0.000002196 51 8 -0.000002147 -0.000001335 0.000001778 52 1 -0.000000816 0.000000238 0.000001053 53 1 -0.000001958 0.000001942 0.000001166 54 1 -0.000002149 -0.000000342 0.000000852 55 1 -0.000000173 0.000001236 0.000000934 56 8 -0.000000744 0.000000103 -0.000002716 57 1 -0.000000603 -0.000000980 -0.000000127 58 1 0.000000132 -0.000001446 0.000000378 59 1 -0.000000182 0.000000494 0.000001025 60 1 0.000001598 0.000000279 -0.000000322 61 1 -0.000002806 -0.000003165 -0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009539 RMS 0.000002387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010271 RMS 0.000001432 Search for a local minimum. Step number 91 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= -1.41D-07 DEPred=-7.38D-08 R= 1.91D+00 Trust test= 1.91D+00 RLast= 5.80D-03 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 1 -1 1 -1 0 -1 -1 0 1 1 -1 0 -1 0 0 0 ITU= 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 0 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00136 0.00148 0.00218 0.00241 Eigenvalues --- 0.00245 0.00262 0.00268 0.00402 0.00487 Eigenvalues --- 0.00495 0.00523 0.00550 0.00620 0.00836 Eigenvalues --- 0.01212 0.01358 0.01447 0.01551 0.01582 Eigenvalues --- 0.01676 0.01761 0.01764 0.01766 0.01769 Eigenvalues --- 0.01784 0.01809 0.01830 0.01894 0.01967 Eigenvalues --- 0.02221 0.02268 0.02678 0.02721 0.03150 Eigenvalues --- 0.03253 0.03418 0.03697 0.04092 0.04327 Eigenvalues --- 0.04368 0.04473 0.04633 0.04711 0.04980 Eigenvalues --- 0.05085 0.05190 0.05239 0.05348 0.05430 Eigenvalues --- 0.05462 0.05500 0.05587 0.06090 0.06414 Eigenvalues --- 0.07037 0.07366 0.07450 0.07862 0.08754 Eigenvalues --- 0.09059 0.09181 0.09788 0.11885 0.12681 Eigenvalues --- 0.13228 0.13943 0.14517 0.14878 0.15138 Eigenvalues --- 0.15570 0.15682 0.15729 0.15885 0.15905 Eigenvalues --- 0.15969 0.16001 0.16002 0.16004 0.16020 Eigenvalues --- 0.16038 0.16079 0.16180 0.16263 0.16405 Eigenvalues --- 0.16674 0.16718 0.17177 0.17386 0.17432 Eigenvalues --- 0.18014 0.18198 0.18517 0.19222 0.20153 Eigenvalues --- 0.20576 0.21310 0.22012 0.22885 0.23016 Eigenvalues --- 0.23331 0.23715 0.24146 0.24312 0.24490 Eigenvalues --- 0.24915 0.25123 0.25311 0.25582 0.25847 Eigenvalues --- 0.25915 0.26198 0.26767 0.26959 0.27416 Eigenvalues --- 0.28046 0.28398 0.28476 0.28621 0.28884 Eigenvalues --- 0.28986 0.29863 0.29972 0.30574 0.31639 Eigenvalues --- 0.32162 0.32718 0.33021 0.33556 0.34072 Eigenvalues --- 0.34126 0.34481 0.34609 0.34710 0.34729 Eigenvalues --- 0.34753 0.34767 0.34782 0.34800 0.34804 Eigenvalues --- 0.34807 0.34813 0.34814 0.34817 0.34819 Eigenvalues --- 0.34832 0.34844 0.34867 0.34887 0.34912 Eigenvalues --- 0.35003 0.35039 0.35284 0.35570 0.35832 Eigenvalues --- 0.35950 0.38289 0.38671 0.38984 0.39862 Eigenvalues --- 0.40302 0.40538 0.41103 0.41459 0.41814 Eigenvalues --- 0.41913 0.42263 0.43288 0.45084 0.45774 Eigenvalues --- 0.46704 0.48573 0.51076 0.56403 0.62073 Eigenvalues --- 0.66025 0.78070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-1.26998431D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96317 0.02652 0.00755 0.00442 -0.00166 Iteration 1 RMS(Cart)= 0.00039205 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90962 0.00000 0.00001 0.00000 0.00001 2.90963 R2 2.91213 -0.00001 -0.00001 -0.00002 -0.00003 2.91210 R3 2.87652 0.00000 0.00000 0.00001 0.00001 2.87653 R4 2.06800 0.00000 0.00000 0.00001 0.00001 2.06801 R5 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R6 2.06717 0.00000 0.00000 0.00000 0.00000 2.06718 R7 2.07094 0.00000 0.00000 0.00000 0.00000 2.07095 R8 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R9 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R10 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R11 2.66834 0.00000 0.00000 -0.00001 -0.00001 2.66833 R12 2.53244 0.00000 0.00000 0.00001 0.00001 2.53245 R13 2.68001 0.00000 0.00000 0.00000 0.00000 2.68001 R14 2.80181 0.00000 0.00000 0.00000 0.00000 2.80181 R15 2.53275 0.00000 0.00000 0.00000 0.00000 2.53275 R16 2.81828 0.00000 0.00000 -0.00001 -0.00001 2.81827 R17 2.52527 0.00000 0.00000 0.00000 -0.00001 2.52527 R18 2.51987 0.00000 0.00000 0.00000 0.00000 2.51987 R19 2.64969 0.00000 0.00000 -0.00002 -0.00001 2.64968 R20 2.78159 0.00000 0.00000 0.00000 0.00000 2.78158 R21 3.28594 0.00000 0.00000 0.00000 0.00000 3.28595 R22 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R23 2.05622 0.00000 0.00000 0.00000 0.00000 2.05622 R24 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R25 3.39899 0.00000 0.00000 0.00000 0.00000 3.39899 R26 2.76222 0.00000 0.00000 0.00000 0.00000 2.76223 R27 2.76873 0.00000 0.00000 0.00001 0.00000 2.76874 R28 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R29 2.06177 0.00000 0.00000 0.00000 0.00000 2.06176 R30 2.05693 0.00000 0.00000 0.00000 0.00000 2.05694 R31 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R32 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R33 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R34 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R35 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62709 0.00000 0.00000 0.00000 0.00000 2.62709 R38 2.54807 0.00000 0.00000 0.00000 0.00000 2.54808 R39 2.63082 0.00000 0.00000 0.00000 0.00000 2.63081 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R42 2.52746 0.00001 0.00000 0.00002 0.00002 2.52748 R43 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R44 2.84256 0.00000 0.00000 0.00000 0.00000 2.84255 R45 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R46 2.91204 0.00000 0.00000 0.00001 0.00001 2.91205 R47 2.70577 0.00000 0.00000 0.00001 0.00001 2.70578 R48 2.08540 0.00000 0.00000 0.00000 0.00000 2.08540 R49 2.89660 0.00000 0.00000 0.00000 0.00000 2.89660 R50 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R51 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 R52 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R53 2.67628 0.00000 0.00000 0.00000 0.00000 2.67628 R54 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 R55 2.85770 0.00000 0.00000 0.00000 0.00000 2.85770 R56 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 R57 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 R58 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R59 2.30152 0.00000 0.00000 0.00000 0.00000 2.30152 R60 1.84588 0.00000 0.00000 0.00000 0.00001 1.84588 R61 1.84287 0.00000 0.00000 0.00000 0.00000 1.84287 R62 1.83286 0.00000 0.00000 0.00000 0.00000 1.83286 A1 1.94001 0.00000 0.00000 -0.00002 -0.00002 1.93999 A2 1.93387 0.00000 -0.00002 -0.00005 -0.00007 1.93380 A3 1.87981 0.00000 0.00000 0.00000 -0.00001 1.87981 A4 1.92447 0.00000 0.00002 0.00000 0.00002 1.92449 A5 1.89273 0.00000 0.00000 0.00003 0.00003 1.89276 A6 1.89126 0.00000 0.00001 0.00004 0.00005 1.89131 A7 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A8 1.92964 0.00000 0.00000 -0.00001 -0.00001 1.92962 A9 1.92195 0.00000 0.00000 0.00000 0.00000 1.92196 A10 1.88744 0.00000 0.00000 0.00002 0.00002 1.88746 A11 1.88549 0.00000 0.00000 -0.00001 -0.00001 1.88549 A12 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A13 1.94747 0.00000 0.00000 -0.00002 -0.00002 1.94744 A14 1.92495 0.00000 0.00000 0.00001 0.00000 1.92496 A15 1.92628 0.00000 0.00000 0.00001 0.00001 1.92630 A16 1.88610 0.00000 0.00000 0.00000 0.00000 1.88610 A17 1.88393 0.00000 0.00000 0.00001 0.00001 1.88394 A18 1.89353 0.00000 0.00000 0.00000 0.00000 1.89353 A19 2.14681 -0.00001 0.00000 -0.00001 -0.00001 2.14679 A20 2.00533 0.00001 0.00000 0.00001 0.00001 2.00535 A21 2.13104 0.00000 0.00000 0.00000 0.00000 2.13104 A22 2.01898 0.00000 0.00000 0.00001 0.00001 2.01899 A23 2.10205 0.00000 0.00001 0.00000 0.00000 2.10205 A24 2.16191 0.00000 -0.00001 -0.00001 -0.00001 2.16190 A25 2.11944 0.00000 0.00000 0.00000 0.00000 2.11943 A26 2.16652 0.00000 0.00000 -0.00001 -0.00002 2.16651 A27 1.99721 0.00000 0.00000 0.00002 0.00002 1.99723 A28 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 A29 2.19920 0.00000 0.00000 0.00001 0.00001 2.19921 A30 2.04447 0.00000 0.00000 -0.00001 -0.00001 2.04446 A31 2.03915 0.00000 0.00000 0.00000 0.00000 2.03915 A32 2.04434 0.00000 0.00000 -0.00001 -0.00001 2.04433 A33 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 A34 2.07633 0.00000 0.00000 -0.00001 0.00000 2.07632 A35 2.02974 0.00000 0.00000 0.00001 0.00001 2.02975 A36 1.88669 0.00000 0.00000 -0.00001 -0.00001 1.88669 A37 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A38 1.95430 0.00000 0.00000 0.00002 0.00002 1.95431 A39 1.92172 0.00000 0.00000 0.00000 0.00000 1.92172 A40 1.89582 0.00000 0.00000 -0.00001 -0.00001 1.89581 A41 1.91527 0.00000 0.00000 0.00000 0.00000 1.91526 A42 1.80410 0.00000 0.00000 -0.00001 -0.00001 1.80409 A43 1.91923 0.00000 0.00000 0.00000 0.00000 1.91922 A44 1.82783 0.00000 0.00000 0.00001 0.00001 1.82784 A45 1.90511 0.00000 0.00000 0.00000 0.00000 1.90510 A46 1.88233 0.00000 0.00000 0.00000 0.00000 1.88233 A47 2.10166 0.00000 0.00000 0.00000 0.00000 2.10166 A48 1.84989 0.00000 0.00000 0.00001 0.00001 1.84990 A49 1.89071 0.00000 0.00000 -0.00001 -0.00001 1.89070 A50 1.88619 0.00000 0.00000 0.00001 0.00001 1.88619 A51 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A52 1.94760 0.00000 0.00000 -0.00001 -0.00001 1.94760 A53 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A54 2.08263 0.00000 0.00000 0.00000 0.00001 2.08263 A55 2.12788 0.00000 0.00000 0.00000 -0.00001 2.12787 A56 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A57 2.11369 0.00000 0.00000 0.00000 0.00000 2.11369 A58 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A59 2.08935 0.00000 0.00000 0.00000 0.00000 2.08936 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.12483 0.00000 0.00000 0.00000 0.00000 2.12483 A62 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A63 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A64 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 A65 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A66 2.07297 0.00000 0.00000 0.00000 0.00000 2.07298 A67 2.08888 0.00000 0.00000 0.00000 0.00000 2.08889 A68 2.12133 0.00000 0.00000 -0.00001 -0.00001 2.12132 A69 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A70 2.09247 0.00000 0.00000 0.00000 0.00000 2.09248 A71 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 A72 2.19779 0.00000 0.00000 -0.00002 -0.00002 2.19777 A73 2.02594 0.00000 0.00000 0.00001 0.00001 2.02595 A74 2.05926 0.00000 0.00000 0.00001 0.00001 2.05927 A75 2.16490 0.00000 0.00000 -0.00001 -0.00001 2.16489 A76 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A77 2.01110 0.00000 0.00000 0.00002 0.00002 2.01112 A78 1.93023 0.00000 0.00000 -0.00001 -0.00001 1.93022 A79 1.85239 0.00000 0.00000 0.00003 0.00003 1.85241 A80 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A81 1.95279 0.00000 0.00000 -0.00001 -0.00001 1.95278 A82 1.91489 0.00000 0.00000 -0.00001 -0.00001 1.91488 A83 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 A84 2.02409 0.00000 0.00000 -0.00002 -0.00002 2.02407 A85 1.89389 0.00000 0.00000 -0.00001 -0.00001 1.89388 A86 1.90789 0.00000 0.00000 0.00001 0.00001 1.90790 A87 1.87081 0.00000 0.00000 0.00000 0.00000 1.87081 A88 1.89284 0.00000 0.00000 0.00002 0.00001 1.89286 A89 1.86819 0.00000 0.00000 0.00000 0.00000 1.86819 A90 1.96657 0.00000 0.00000 0.00000 0.00000 1.96656 A91 1.85970 0.00000 0.00000 0.00001 0.00001 1.85971 A92 1.90962 0.00000 0.00000 -0.00001 -0.00001 1.90962 A93 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A94 1.88336 0.00000 0.00000 -0.00001 -0.00001 1.88335 A95 1.91174 0.00000 0.00000 0.00001 0.00001 1.91176 A96 1.95974 0.00000 0.00000 0.00000 0.00000 1.95974 A97 1.90128 0.00000 0.00000 -0.00002 -0.00002 1.90126 A98 1.96328 0.00000 0.00000 0.00000 0.00000 1.96328 A99 1.87491 0.00000 0.00000 -0.00001 -0.00001 1.87490 A100 1.89560 0.00000 0.00000 0.00002 0.00002 1.89562 A101 1.86460 0.00000 0.00000 0.00000 0.00000 1.86461 A102 1.96207 0.00000 0.00000 0.00001 0.00001 1.96208 A103 2.18954 0.00000 0.00000 0.00000 0.00000 2.18954 A104 2.13152 0.00000 0.00000 -0.00001 -0.00001 2.13151 A105 1.86043 0.00000 0.00000 0.00000 0.00000 1.86043 A106 1.84624 0.00000 0.00000 0.00000 0.00000 1.84624 A107 1.88982 0.00000 0.00000 -0.00001 -0.00001 1.88981 D1 3.09615 0.00000 -0.00003 -0.00010 -0.00013 3.09602 D2 -1.08841 0.00000 -0.00003 -0.00009 -0.00011 -1.08853 D3 1.00509 0.00000 -0.00003 -0.00009 -0.00012 1.00497 D4 -1.04070 0.00000 -0.00002 -0.00014 -0.00017 -1.04087 D5 1.05792 0.00000 -0.00002 -0.00013 -0.00015 1.05777 D6 -3.13176 0.00000 -0.00002 -0.00014 -0.00016 -3.13192 D7 1.02507 0.00000 -0.00003 -0.00012 -0.00015 1.02492 D8 3.12370 0.00000 -0.00003 -0.00011 -0.00013 3.12356 D9 -1.06598 0.00000 -0.00003 -0.00011 -0.00014 -1.06613 D10 -3.08916 0.00000 0.00000 -0.00002 -0.00002 -3.08919 D11 -0.99268 0.00000 -0.00001 -0.00003 -0.00004 -0.99272 D12 1.09938 0.00000 0.00000 -0.00002 -0.00002 1.09935 D13 1.04230 0.00000 0.00001 0.00006 0.00006 1.04236 D14 3.13878 0.00000 0.00001 0.00005 0.00005 3.13883 D15 -1.05235 0.00000 0.00001 0.00006 0.00006 -1.05229 D16 -1.02587 0.00000 -0.00001 -0.00002 -0.00002 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D35 -2.21310 0.00000 0.00002 0.00005 0.00007 -2.21303 D36 0.90678 0.00000 0.00003 0.00006 0.00008 0.90686 D37 0.90357 0.00000 0.00001 0.00003 0.00004 0.90361 D38 -2.25974 0.00000 0.00002 0.00003 0.00005 -2.25969 D39 -0.06384 0.00000 0.00001 0.00003 0.00003 -0.06381 D40 3.08322 0.00000 0.00000 0.00003 0.00003 3.08325 D41 -2.34980 0.00000 -0.00002 0.00007 0.00005 -2.34974 D42 0.84865 0.00000 -0.00002 0.00009 0.00007 0.84872 D43 0.78616 0.00000 -0.00001 0.00007 0.00006 0.78621 D44 -2.29858 0.00000 -0.00001 0.00008 0.00007 -2.29851 D45 0.04124 0.00000 0.00000 0.00001 0.00001 0.04125 D46 -3.13020 0.00000 0.00000 -0.00001 -0.00001 -3.13021 D47 0.01028 0.00000 0.00000 -0.00002 -0.00003 0.01025 D48 -3.10154 0.00000 -0.00001 -0.00001 -0.00002 -3.10156 D49 -3.03654 0.00000 0.00000 -0.00005 -0.00005 -3.03659 D50 0.61644 0.00000 0.00000 -0.00006 -0.00006 0.61639 D51 0.07799 0.00000 0.00001 -0.00006 -0.00006 0.07793 D52 -2.55221 0.00000 0.00000 -0.00007 -0.00007 -2.55228 D53 0.92850 0.00000 -0.00001 0.00005 0.00004 0.92854 D54 3.01011 0.00000 -0.00001 0.00004 0.00003 3.01014 D55 -1.15915 0.00000 -0.00001 0.00005 0.00004 -1.15910 D56 -2.71102 0.00000 -0.00001 0.00005 0.00004 -2.71098 D57 -0.62941 0.00000 0.00000 0.00004 0.00004 -0.62937 D58 1.48452 0.00000 -0.00001 0.00005 0.00005 1.48457 D59 -1.36150 0.00000 0.00001 -0.00001 0.00000 -1.36150 D60 0.67062 0.00000 0.00001 -0.00001 -0.00001 0.67062 D61 2.95219 0.00000 0.00001 -0.00001 0.00000 2.95219 D62 2.28177 0.00000 0.00001 -0.00001 0.00000 2.28177 D63 -1.96929 0.00000 0.00001 -0.00002 -0.00001 -1.96930 D64 0.31228 0.00000 0.00001 -0.00001 -0.00001 0.31227 D65 -3.09888 0.00000 0.00000 0.00001 0.00001 -3.09887 D66 -1.02687 0.00000 0.00000 0.00001 0.00001 -1.02686 D67 1.09438 0.00000 0.00000 0.00001 0.00001 1.09438 D68 1.14222 0.00000 0.00000 0.00002 0.00002 1.14224 D69 -3.06895 0.00000 0.00000 0.00001 0.00002 -3.06894 D70 -0.94771 0.00000 0.00000 0.00001 0.00001 -0.94770 D71 -1.16941 0.00000 0.00000 0.00002 0.00002 -1.16939 D72 0.90260 0.00000 0.00000 0.00001 0.00002 0.90262 D73 3.02384 0.00000 0.00000 0.00001 0.00002 3.02386 D74 -3.10388 0.00000 0.00000 0.00000 0.00000 -3.10388 D75 0.04944 0.00000 0.00000 0.00000 0.00000 0.04944 D76 -0.01729 0.00000 0.00000 -0.00001 -0.00001 -0.01731 D77 3.13603 0.00000 0.00000 -0.00002 -0.00002 3.13601 D78 3.08793 0.00000 0.00000 -0.00001 0.00000 3.08793 D79 -0.04162 0.00000 0.00000 0.00000 0.00000 -0.04162 D80 0.00283 0.00000 0.00000 0.00001 0.00001 0.00285 D81 -3.12671 0.00000 0.00000 0.00002 0.00002 -3.12670 D82 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D83 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D84 -3.13599 0.00000 0.00000 0.00001 0.00001 -3.13598 D85 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D86 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00307 D87 3.13615 0.00000 0.00000 -0.00001 -0.00001 3.13614 D88 3.14049 0.00000 0.00000 0.00001 0.00001 3.14051 D89 -0.00347 0.00000 0.00000 -0.00001 0.00000 -0.00347 D90 -0.01094 0.00000 0.00000 -0.00001 -0.00001 -0.01095 D91 3.13294 0.00000 0.00000 -0.00001 -0.00001 3.13293 D92 3.13302 0.00000 0.00000 0.00001 0.00001 3.13303 D93 -0.00628 0.00000 0.00000 0.00001 0.00001 -0.00627 D94 0.01095 0.00000 0.00000 0.00000 0.00000 0.01095 D95 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D96 -3.13297 0.00000 0.00000 0.00000 0.00000 -3.13297 D97 -0.00334 0.00000 0.00000 0.00000 0.00000 -0.00335 D98 3.12240 0.00000 0.00000 0.00001 0.00001 3.12241 D99 -0.02532 0.00000 0.00000 -0.00001 -0.00001 -0.02533 D100 0.00290 0.00000 -0.00001 0.00001 0.00000 0.00290 D101 3.13836 0.00000 -0.00001 -0.00001 -0.00002 3.13834 D102 -2.06024 0.00000 0.00000 -0.00006 -0.00006 -2.06030 D103 2.10149 0.00000 0.00000 -0.00006 -0.00006 2.10143 D104 0.04010 0.00000 0.00000 -0.00007 -0.00008 0.04003 D105 1.08718 0.00000 0.00000 -0.00004 -0.00005 1.08713 D106 -1.03427 0.00000 0.00000 -0.00004 -0.00005 -1.03432 D107 -3.09566 0.00000 0.00000 -0.00006 -0.00006 -3.09572 D108 3.08743 0.00000 0.00000 -0.00021 -0.00021 3.08722 D109 -1.09004 0.00000 0.00000 -0.00022 -0.00022 -1.09026 D110 0.94170 0.00000 0.00000 -0.00022 -0.00022 0.94148 D111 -1.13469 0.00000 0.00000 -0.00019 -0.00018 -1.13487 D112 0.97103 0.00000 0.00000 -0.00020 -0.00020 0.97083 D113 3.00277 0.00000 0.00000 -0.00020 -0.00020 3.00257 D114 1.00046 0.00000 0.00000 -0.00020 -0.00020 1.00027 D115 3.10618 0.00000 0.00001 -0.00022 -0.00021 3.10597 D116 -1.14527 0.00000 0.00001 -0.00021 -0.00021 -1.14548 D117 3.02780 0.00000 -0.00002 -0.00012 -0.00014 3.02766 D118 0.92087 0.00000 -0.00002 -0.00012 -0.00014 0.92072 D119 -1.21178 0.00000 -0.00002 -0.00010 -0.00013 -1.21190 D120 -1.20737 0.00000 0.00000 -0.00018 -0.00018 -1.20755 D121 2.95303 0.00000 0.00000 -0.00018 -0.00019 2.95285 D122 0.88772 0.00000 0.00000 -0.00020 -0.00021 0.88751 D123 2.95773 0.00000 0.00000 -0.00016 -0.00016 2.95757 D124 0.83495 0.00000 -0.00001 -0.00016 -0.00016 0.83478 D125 -1.23037 0.00000 -0.00001 -0.00018 -0.00018 -1.23055 D126 0.94624 0.00000 0.00000 -0.00017 -0.00017 0.94607 D127 -1.17655 0.00000 0.00000 -0.00017 -0.00018 -1.17672 D128 3.04132 0.00000 0.00000 -0.00019 -0.00020 3.04113 D129 -3.13760 0.00000 0.00000 -0.00005 -0.00004 -3.13764 D130 -1.06303 0.00000 0.00000 -0.00007 -0.00006 -1.06310 D131 1.00089 0.00000 0.00000 -0.00008 -0.00008 1.00081 D132 -1.05670 0.00000 0.00000 -0.00004 -0.00003 -1.05673 D133 1.01787 0.00000 0.00000 -0.00006 -0.00005 1.01781 D134 3.08179 0.00000 0.00000 -0.00007 -0.00007 3.08172 D135 1.03543 0.00000 0.00000 -0.00003 -0.00002 1.03540 D136 3.10999 0.00000 0.00000 -0.00005 -0.00004 3.10995 D137 -1.10928 0.00000 0.00000 -0.00006 -0.00006 -1.10933 D138 -3.12621 0.00000 -0.00001 -0.00003 -0.00004 -3.12626 D139 1.01275 0.00000 -0.00001 -0.00003 -0.00005 1.01271 D140 -1.06229 0.00000 -0.00001 -0.00003 -0.00004 -1.06233 D141 -2.81439 0.00000 0.00000 0.00024 0.00024 -2.81415 D142 0.33800 0.00000 -0.00001 0.00025 0.00024 0.33824 D143 1.37880 0.00000 0.00000 0.00027 0.00026 1.37906 D144 -1.75199 0.00000 -0.00001 0.00027 0.00027 -1.75173 D145 -0.63201 0.00000 0.00000 0.00026 0.00025 -0.63176 D146 2.52038 0.00000 -0.00001 0.00026 0.00026 2.52063 D147 -3.10786 0.00000 -0.00001 0.00009 0.00008 -3.10777 D148 0.02335 0.00000 -0.00001 0.00009 0.00008 0.02343 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002487 0.001800 NO RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-3.119523D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.164486 -3.208048 -0.403708 2 6 0 -0.274644 -4.131187 0.823640 3 1 0 0.045966 -3.619155 1.737996 4 1 0 -1.307629 -4.462922 0.963336 5 1 0 0.359987 -5.014450 0.689178 6 6 0 -0.554455 -3.951842 -1.695775 7 1 0 -0.427912 -3.316919 -2.580328 8 1 0 0.070471 -4.842851 -1.824774 9 1 0 -1.602127 -4.265822 -1.653191 10 6 0 -1.030186 -1.968505 -0.227162 11 6 0 -0.516321 -0.655178 -0.297260 12 6 0 -1.456725 0.384868 -0.084565 13 7 0 -2.737831 0.120024 0.206907 14 6 0 -3.117072 -1.161308 0.216933 15 7 0 -2.326779 -2.214393 0.005851 16 7 0 -4.462284 -1.427913 0.509080 17 6 0 -4.877302 -2.832101 0.659597 18 1 0 -4.221394 -3.302582 1.393648 19 1 0 -5.906316 -2.847935 1.012944 20 1 0 -4.801287 -3.384948 -0.282280 21 16 0 -5.680782 -0.320119 -0.049172 22 6 0 -5.574224 1.040292 1.122637 23 1 0 -6.357470 1.746481 0.836138 24 1 0 -5.759560 0.646631 2.123161 25 1 0 -4.583938 1.483723 1.036044 26 8 0 -5.337674 0.168221 -1.383484 27 8 0 -6.949917 -1.014439 0.182960 28 6 0 -1.127367 1.837786 -0.153298 29 6 0 -1.603550 2.698556 0.847461 30 6 0 -1.355928 4.068455 0.796142 31 6 0 -0.641064 4.574175 -0.283282 32 6 0 -0.168168 3.754595 -1.301761 33 6 0 -0.409536 2.385561 -1.226826 34 1 0 -0.044476 1.740235 -2.018133 35 1 0 0.378792 4.189758 -2.131149 36 9 0 -0.401423 5.899618 -0.345836 37 1 0 -1.707047 4.741444 1.571389 38 1 0 -2.164465 2.284055 1.679119 39 6 0 0.926678 -0.425632 -0.548914 40 6 0 1.744287 0.323182 0.199186 41 6 0 3.210204 0.508218 -0.082790 42 6 0 4.059239 -0.036732 1.082040 43 6 0 5.578837 0.022357 0.890068 44 6 0 6.079647 -0.956225 -0.189430 45 6 0 7.580071 -0.894581 -0.367678 46 8 0 7.980128 -1.418824 -1.543581 47 1 0 8.955331 -1.364392 -1.555920 48 8 0 8.369543 -0.441428 0.441453 49 1 0 5.826157 -1.981525 0.113562 50 1 0 5.604791 -0.786216 -1.161830 51 8 0 6.156425 -0.279776 2.147369 52 1 0 7.121201 -0.225143 2.016048 53 1 0 5.871393 1.044569 0.584629 54 1 0 3.823969 0.540220 1.983836 55 1 0 3.774681 -1.077450 1.282762 56 8 0 3.404518 1.914019 -0.272834 57 1 0 4.356427 2.081275 -0.354164 58 1 0 3.458492 -0.035332 -1.010537 59 1 0 1.368995 0.854326 1.072516 60 1 0 1.349439 -0.935801 -1.415585 61 1 0 0.879290 -2.890378 -0.488599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687345 0.0545079 0.0438114 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5117197891 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000005 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1968.75634715 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0080 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000106 0.000002415 0.000002460 2 6 0.000000032 -0.000000129 -0.000000283 3 1 -0.000000355 0.000000802 0.000000837 4 1 0.000000302 0.000000882 0.000001057 5 1 -0.000000522 0.000001127 0.000000731 6 6 0.000000120 0.000000460 -0.000001818 7 1 0.000000653 0.000002060 0.000000453 8 1 0.000000308 0.000001748 0.000000259 9 1 0.000000551 0.000001542 -0.000000529 10 6 0.000001318 0.000001160 -0.000000589 11 6 0.000001031 -0.000000451 0.000000559 12 6 -0.000001653 -0.000000857 -0.000000142 13 7 0.000000872 -0.000000267 -0.000000761 14 6 0.000000738 -0.000000525 -0.000001750 15 7 -0.000001500 0.000000120 -0.000001399 16 7 0.000001624 0.000000326 0.000001943 17 6 0.000001227 -0.000000054 -0.000001824 18 1 0.000000366 0.000000467 -0.000000317 19 1 0.000000893 0.000000606 -0.000000525 20 1 0.000000892 0.000001199 -0.000000507 21 16 0.000003982 -0.000001854 0.000000472 22 6 0.000001087 -0.000000857 -0.000000948 23 1 0.000001418 -0.000001212 -0.000001337 24 1 0.000000810 -0.000000967 -0.000000806 25 1 0.000000922 -0.000000844 -0.000000836 26 8 -0.000001370 0.000002378 -0.000002283 27 8 0.000000574 -0.000000779 -0.000002424 28 6 0.000001457 -0.000000590 -0.000000741 29 6 0.000000406 -0.000001133 -0.000000524 30 6 0.000000178 -0.000001383 -0.000000876 31 6 0.000000130 -0.000001525 -0.000000705 32 6 0.000000894 -0.000000907 -0.000001314 33 6 0.000000162 -0.000000507 -0.000000349 34 1 0.000000509 -0.000000321 -0.000000667 35 1 0.000000457 -0.000001008 -0.000000609 36 9 0.000000445 -0.000001865 -0.000000832 37 1 0.000000318 -0.000002052 -0.000000531 38 1 0.000000325 -0.000001275 -0.000000432 39 6 -0.000001758 0.000000203 -0.000000607 40 6 -0.000000504 -0.000000366 -0.000000184 41 6 0.000000075 0.000001538 -0.000001035 42 6 -0.000000633 -0.000001356 0.000002168 43 6 0.000001269 -0.000003458 0.000000469 44 6 -0.000003611 0.000002371 0.000001383 45 6 -0.000002177 0.000002294 0.000003470 46 8 -0.000000807 0.000000902 0.000000767 47 1 -0.000001541 0.000000793 0.000001363 48 8 -0.000000748 -0.000000583 0.000000698 49 1 -0.000000528 -0.000000132 0.000001161 50 1 0.000000033 0.000000255 0.000000788 51 8 -0.000001430 0.000002657 0.000001126 52 1 -0.000002374 -0.000001122 0.000001440 53 1 -0.000001384 0.000000254 0.000000369 54 1 -0.000001061 -0.000000553 0.000000871 55 1 -0.000000731 0.000000780 0.000000870 56 8 -0.000001092 -0.000000879 0.000002000 57 1 -0.000000207 -0.000000414 0.000000585 58 1 -0.000000715 0.000000152 0.000000191 59 1 -0.000000470 -0.000000469 0.000000582 60 1 0.000000590 0.000000160 -0.000000380 61 1 0.000000099 0.000001042 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003982 RMS 0.000001195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003786 RMS 0.000000520 Search for a local minimum. Step number 92 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 47 48 49 46 51 50 52 53 56 54 58 60 62 65 66 67 64 68 69 70 71 73 72 75 74 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= 1.73D-08 DEPred=-3.12D-09 R=-5.54D+00 Trust test=-5.54D+00 RLast= 1.89D-03 DXMaxT set to 5.00D-02 ITU= -1 0 1 0 -1 1 -1 1 -1 0 -1 -1 0 1 1 -1 0 -1 0 0 ITU= 0 1 1 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 0 0 0 0 0 1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 -1 1 -1 0 -1 0 0 0 -1 1 1 0 1 1 ITU= 0 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00132 0.00136 0.00217 0.00242 Eigenvalues --- 0.00243 0.00263 0.00270 0.00398 0.00486 Eigenvalues --- 0.00495 0.00527 0.00554 0.00620 0.00835 Eigenvalues --- 0.01223 0.01386 0.01444 0.01561 0.01583 Eigenvalues --- 0.01675 0.01761 0.01764 0.01766 0.01769 Eigenvalues --- 0.01789 0.01810 0.01830 0.01891 0.01965 Eigenvalues --- 0.02210 0.02245 0.02689 0.02718 0.03143 Eigenvalues --- 0.03256 0.03405 0.03701 0.04282 0.04311 Eigenvalues --- 0.04357 0.04493 0.04639 0.04707 0.04980 Eigenvalues --- 0.05098 0.05208 0.05235 0.05340 0.05439 Eigenvalues --- 0.05471 0.05493 0.05597 0.06089 0.06410 Eigenvalues --- 0.07045 0.07376 0.07453 0.07843 0.08745 Eigenvalues --- 0.09072 0.09191 0.09803 0.11872 0.12696 Eigenvalues --- 0.13258 0.13969 0.14511 0.14885 0.15151 Eigenvalues --- 0.15573 0.15662 0.15719 0.15883 0.15907 Eigenvalues --- 0.15964 0.15994 0.16001 0.16005 0.16026 Eigenvalues --- 0.16039 0.16083 0.16175 0.16278 0.16403 Eigenvalues --- 0.16705 0.16745 0.17183 0.17402 0.17410 Eigenvalues --- 0.18061 0.18219 0.18499 0.19209 0.20204 Eigenvalues --- 0.20561 0.21322 0.22012 0.22808 0.22981 Eigenvalues --- 0.23322 0.23765 0.24064 0.24298 0.24544 Eigenvalues --- 0.24909 0.25132 0.25261 0.25566 0.25860 Eigenvalues --- 0.25971 0.26277 0.26800 0.26957 0.27443 Eigenvalues --- 0.27992 0.28388 0.28475 0.28735 0.28893 Eigenvalues --- 0.29018 0.29873 0.30016 0.30557 0.31630 Eigenvalues --- 0.32258 0.32805 0.33105 0.33550 0.34102 Eigenvalues --- 0.34155 0.34526 0.34616 0.34717 0.34738 Eigenvalues --- 0.34754 0.34770 0.34782 0.34797 0.34803 Eigenvalues --- 0.34807 0.34813 0.34815 0.34816 0.34819 Eigenvalues --- 0.34835 0.34843 0.34865 0.34892 0.34914 Eigenvalues --- 0.35010 0.35143 0.35298 0.35591 0.35807 Eigenvalues --- 0.36025 0.38292 0.38675 0.38985 0.39873 Eigenvalues --- 0.40306 0.40609 0.41254 0.41447 0.41818 Eigenvalues --- 0.41908 0.42300 0.43307 0.45228 0.46023 Eigenvalues --- 0.46850 0.48634 0.51679 0.56485 0.62340 Eigenvalues --- 0.65307 0.78051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-1.54369447D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97661 0.02308 -0.00126 0.00132 0.00025 Iteration 1 RMS(Cart)= 0.00004049 RMS(Int)= 0.00000000 Iteration 2 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 2.90963 0.00000 0.00000 0.00000 0.00000 2.90963 R2 2.91210 0.00000 0.00000 0.00000 0.00000 2.91210 R3 2.87653 0.00000 0.00000 0.00000 0.00000 2.87653 R4 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R5 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R6 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R7 2.07095 0.00000 0.00000 0.00000 0.00000 2.07095 R8 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R9 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R10 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R11 2.66833 0.00000 0.00000 0.00000 0.00000 2.66833 R12 2.53245 0.00000 0.00000 0.00000 0.00000 2.53245 R13 2.68001 0.00000 0.00000 0.00000 0.00000 2.68001 R14 2.80181 0.00000 0.00000 0.00000 0.00000 2.80182 R15 2.53275 0.00000 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0.00000 0.00000 0.00000 -3.10388 D75 0.04944 0.00000 0.00000 0.00000 0.00000 0.04944 D76 -0.01731 0.00000 0.00000 0.00000 0.00000 -0.01731 D77 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D78 3.08793 0.00000 0.00000 0.00000 0.00000 3.08792 D79 -0.04162 0.00000 0.00000 -0.00001 -0.00001 -0.04162 D80 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D81 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12669 D82 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D83 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D84 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D85 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D86 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D87 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D88 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D89 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D90 -0.01095 0.00000 0.00000 0.00000 0.00000 -0.01095 D91 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D92 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D93 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D94 0.01095 0.00000 0.00000 0.00000 0.00000 0.01095 D95 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D96 -3.13297 0.00000 0.00000 0.00000 0.00000 -3.13298 D97 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D98 3.12241 0.00000 0.00000 0.00000 0.00000 3.12242 D99 -0.02533 0.00000 0.00000 0.00000 0.00000 -0.02533 D100 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D101 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D102 -2.06030 0.00000 0.00000 -0.00001 0.00000 -2.06031 D103 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 D104 0.04003 0.00000 0.00000 -0.00001 -0.00001 0.04002 D105 1.08713 0.00000 0.00000 -0.00001 0.00000 1.08713 D106 -1.03432 0.00000 0.00000 -0.00001 0.00000 -1.03432 D107 -3.09572 0.00000 0.00000 -0.00001 0.00000 -3.09573 D108 3.08722 0.00000 0.00001 -0.00003 -0.00002 3.08720 D109 -1.09026 0.00000 0.00001 -0.00004 -0.00003 -1.09029 D110 0.94148 0.00000 0.00001 -0.00003 -0.00003 0.94145 D111 -1.13487 0.00000 0.00001 -0.00003 -0.00002 -1.13489 D112 0.97083 0.00000 0.00001 -0.00003 -0.00003 0.97080 D113 3.00257 0.00000 0.00001 -0.00003 -0.00002 3.00254 D114 1.00027 0.00000 0.00001 -0.00003 -0.00003 1.00024 D115 3.10597 0.00000 0.00001 -0.00004 -0.00003 3.10594 D116 -1.14548 0.00000 0.00001 -0.00004 -0.00003 -1.14550 D117 3.02766 0.00000 0.00000 -0.00006 -0.00006 3.02761 D118 0.92072 0.00000 0.00000 -0.00006 -0.00006 0.92067 D119 -1.21190 0.00000 0.00000 -0.00006 -0.00005 -1.21195 D120 -1.20755 0.00000 0.00001 -0.00006 -0.00005 -1.20760 D121 2.95285 0.00000 0.00001 -0.00006 -0.00005 2.95279 D122 0.88751 0.00000 0.00001 -0.00007 -0.00006 0.88745 D123 2.95757 0.00000 0.00000 -0.00005 -0.00004 2.95753 D124 0.83478 0.00000 0.00000 -0.00005 -0.00005 0.83473 D125 -1.23055 0.00000 0.00001 -0.00006 -0.00006 -1.23061 D126 0.94607 0.00000 0.00001 -0.00006 -0.00005 0.94602 D127 -1.17672 0.00000 0.00001 -0.00006 -0.00006 -1.17678 D128 3.04113 0.00000 0.00001 -0.00007 -0.00006 3.04107 D129 -3.13764 0.00000 0.00000 -0.00003 -0.00003 -3.13768 D130 -1.06310 0.00000 0.00000 -0.00005 -0.00004 -1.06314 D131 1.00081 0.00000 0.00000 -0.00004 -0.00004 1.00077 D132 -1.05673 0.00000 0.00000 -0.00003 -0.00003 -1.05676 D133 1.01781 0.00000 0.00000 -0.00004 -0.00004 1.01778 D134 3.08172 0.00000 0.00000 -0.00004 -0.00004 3.08168 D135 1.03540 0.00000 0.00000 -0.00002 -0.00002 1.03538 D136 3.10995 0.00000 0.00000 -0.00004 -0.00003 3.10991 D137 -1.10933 0.00000 0.00000 -0.00004 -0.00003 -1.10936 D138 -3.12626 0.00000 0.00000 -0.00005 -0.00004 -3.12630 D139 1.01271 0.00000 0.00000 -0.00004 -0.00004 1.01266 D140 -1.06233 0.00000 0.00000 -0.00004 -0.00004 -1.06237 D141 -2.81415 0.00000 0.00000 0.00009 0.00009 -2.81407 D142 0.33824 0.00000 0.00000 0.00009 0.00009 0.33833 D143 1.37906 0.00000 0.00000 0.00011 0.00010 1.37916 D144 -1.75173 0.00000 -0.00001 0.00011 0.00010 -1.75163 D145 -0.63176 0.00000 0.00000 0.00009 0.00009 -0.63167 D146 2.52063 0.00000 -0.00001 0.00010 0.00009 2.52072 D147 -3.10777 0.00000 0.00000 0.00002 0.00001 -3.10776 D148 0.02343 0.00000 0.00000 0.00001 0.00001 0.02344 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-2.915435D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.541 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5222 -DE/DX = 0.0 ! ! R4 R(1,61) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0959 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0962 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0945 -DE/DX = 0.0 ! ! R11 R(10,11) 1.412 -DE/DX = 0.0 ! ! R12 R(10,15) 1.3401 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4182 -DE/DX = 0.0 ! ! R14 R(11,39) 1.4827 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3403 -DE/DX = 0.0 ! ! R16 R(12,28) 1.4914 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3363 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3335 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4021 -DE/DX = 0.0 ! ! R20 R(16,17) 1.472 -DE/DX = 0.0 ! ! R21 R(16,21) 1.7388 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0911 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0881 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0948 -DE/DX = 0.0 ! ! R25 R(21,22) 1.7987 -DE/DX = 0.0 ! ! R26 R(21,26) 1.4617 -DE/DX = 0.0 ! ! R27 R(21,27) 1.4652 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0928 -DE/DX = 0.0 ! ! R29 R(22,24) 1.091 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0885 -DE/DX = 0.0 ! ! R31 R(28,29) 1.4033 -DE/DX = 0.0 ! ! R32 R(28,33) 1.4028 -DE/DX = 0.0 ! ! R33 R(29,30) 1.393 -DE/DX = 0.0 ! ! R34 R(29,38) 1.0854 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3899 -DE/DX = 0.0 ! ! R36 R(30,37) 1.085 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3902 -DE/DX = 0.0 ! ! R38 R(31,36) 1.3484 -DE/DX = 0.0 ! ! R39 R(32,33) 1.3922 -DE/DX = 0.0 ! ! R40 R(32,35) 1.0846 -DE/DX = 0.0 ! ! R41 R(33,34) 1.0844 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3375 -DE/DX = 0.0 ! ! R43 R(39,60) 1.0909 -DE/DX = 0.0 ! ! R44 R(40,41) 1.5042 -DE/DX = 0.0 ! ! R45 R(40,59) 1.0889 -DE/DX = 0.0 ! ! R46 R(41,42) 1.541 -DE/DX = 0.0 ! ! R47 R(41,56) 1.4318 -DE/DX = 0.0 ! ! R48 R(41,58) 1.1035 -DE/DX = 0.0 ! ! R49 R(42,43) 1.5328 -DE/DX = 0.0 ! ! R50 R(42,54) 1.0961 -DE/DX = 0.0 ! ! R51 R(42,55) 1.0974 -DE/DX = 0.0 ! ! R52 R(43,44) 1.5407 -DE/DX = 0.0 ! ! R53 R(43,51) 1.4162 -DE/DX = 0.0 ! ! R54 R(43,53) 1.1063 -DE/DX = 0.0 ! ! R55 R(44,45) 1.5122 -DE/DX = 0.0 ! ! R56 R(44,49) 1.0988 -DE/DX = 0.0 ! ! R57 R(44,50) 1.0954 -DE/DX = 0.0 ! ! R58 R(45,46) 1.3482 -DE/DX = 0.0 ! ! R59 R(45,48) 1.2179 -DE/DX = 0.0 ! ! R60 R(46,47) 0.9768 -DE/DX = 0.0 ! ! R61 R(51,52) 0.9752 -DE/DX = 0.0 ! ! R62 R(56,57) 0.9699 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1533 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.7986 -DE/DX = 0.0 ! ! A3 A(2,1,61) 107.7049 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.2652 -DE/DX = 0.0 ! ! A5 A(6,1,61) 108.4474 -DE/DX = 0.0 ! ! A6 A(10,1,61) 108.364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3473 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5593 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.1201 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1436 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0303 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.548 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5804 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.292 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.3687 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0655 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9418 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4915 -DE/DX = 0.0 ! ! A19 A(1,10,11) 123.0022 -DE/DX = 0.0 ! ! A20 A(1,10,15) 114.8979 -DE/DX = 0.0 ! ! A21 A(11,10,15) 122.0996 -DE/DX = 0.0 ! ! A22 A(10,11,12) 115.6796 -DE/DX = 0.0 ! ! A23 A(10,11,39) 120.4386 -DE/DX = 0.0 ! ! A24 A(12,11,39) 123.8677 -DE/DX = 0.0 ! ! A25 A(11,12,13) 121.4346 -DE/DX = 0.0 ! ! A26 A(11,12,28) 124.1317 -DE/DX = 0.0 ! ! A27 A(13,12,28) 114.4329 -DE/DX = 0.0 ! ! A28 A(12,13,14) 117.5404 -DE/DX = 0.0 ! ! A29 A(13,14,15) 126.0055 -DE/DX = 0.0 ! ! A30 A(13,14,16) 117.1391 -DE/DX = 0.0 ! ! A31 A(15,14,16) 116.8348 -DE/DX = 0.0 ! ! A32 A(10,15,14) 117.1317 -DE/DX = 0.0 ! ! A33 A(14,16,17) 118.2419 -DE/DX = 0.0 ! ! A34 A(14,16,21) 118.9644 -DE/DX = 0.0 ! ! A35 A(17,16,21) 116.296 -DE/DX = 0.0 ! ! A36 A(16,17,18) 108.0991 -DE/DX = 0.0 ! ! A37 A(16,17,19) 108.284 -DE/DX = 0.0 ! ! A38 A(16,17,20) 111.9739 -DE/DX = 0.0 ! ! A39 A(18,17,19) 110.1066 -DE/DX = 0.0 ! ! A40 A(18,17,20) 108.622 -DE/DX = 0.0 ! ! A41 A(19,17,20) 109.7366 -DE/DX = 0.0 ! ! A42 A(16,21,22) 103.3667 -DE/DX = 0.0 ! ! A43 A(16,21,26) 109.9635 -DE/DX = 0.0 ! ! A44 A(16,21,27) 104.7277 -DE/DX = 0.0 ! ! A45 A(22,21,26) 109.1544 -DE/DX = 0.0 ! ! A46 A(22,21,27) 107.8497 -DE/DX = 0.0 ! ! A47 A(26,21,27) 120.416 -DE/DX = 0.0 ! ! A48 A(21,22,23) 105.9916 -DE/DX = 0.0 ! ! A49 A(21,22,24) 108.3291 -DE/DX = 0.0 ! ! A50 A(21,22,25) 108.0708 -DE/DX = 0.0 ! ! A51 A(23,22,24) 110.599 -DE/DX = 0.0 ! ! A52 A(23,22,25) 111.5892 -DE/DX = 0.0 ! ! A53 A(24,22,25) 111.9928 -DE/DX = 0.0 ! ! A54 A(12,28,29) 119.326 -DE/DX = 0.0 ! ! A55 A(12,28,33) 121.918 -DE/DX = 0.0 ! ! A56 A(29,28,33) 118.6779 -DE/DX = 0.0 ! ! A57 A(28,29,30) 121.1055 -DE/DX = 0.0 ! ! A58 A(28,29,38) 119.1797 -DE/DX = 0.0 ! ! A59 A(30,29,38) 119.7113 -DE/DX = 0.0 ! ! A60 A(29,30,31) 118.5437 -DE/DX = 0.0 ! ! A61 A(29,30,37) 121.7436 -DE/DX = 0.0 ! ! A62 A(31,30,37) 119.7126 -DE/DX = 0.0 ! ! A63 A(30,31,32) 121.9647 -DE/DX = 0.0 ! ! A64 A(30,31,36) 119.0181 -DE/DX = 0.0 ! ! A65 A(32,31,36) 119.0171 -DE/DX = 0.0 ! ! A66 A(31,32,33) 118.7728 -DE/DX = 0.0 ! ! A67 A(31,32,35) 119.6844 -DE/DX = 0.0 ! ! A68 A(33,32,35) 121.5427 -DE/DX = 0.0 ! ! A69 A(28,33,32) 120.925 -DE/DX = 0.0 ! ! A70 A(28,33,34) 119.8902 -DE/DX = 0.0 ! ! A71 A(32,33,34) 119.1813 -DE/DX = 0.0 ! ! A72 A(11,39,40) 125.923 -DE/DX = 0.0 ! ! A73 A(11,39,60) 116.0783 -DE/DX = 0.0 ! ! A74 A(40,39,60) 117.9876 -DE/DX = 0.0 ! ! A75 A(39,40,41) 124.0392 -DE/DX = 0.0 ! ! A76 A(39,40,59) 120.7315 -DE/DX = 0.0 ! ! A77 A(41,40,59) 115.2284 -DE/DX = 0.0 ! ! A78 A(40,41,42) 110.5937 -DE/DX = 0.0 ! ! A79 A(40,41,56) 106.1355 -DE/DX = 0.0 ! ! A80 A(40,41,58) 108.4374 -DE/DX = 0.0 ! ! A81 A(42,41,56) 111.8861 -DE/DX = 0.0 ! ! A82 A(42,41,58) 109.7146 -DE/DX = 0.0 ! ! A83 A(56,41,58) 109.9668 -DE/DX = 0.0 ! ! A84 A(41,42,43) 115.9708 -DE/DX = 0.0 ! ! A85 A(41,42,54) 108.5113 -DE/DX = 0.0 ! ! A86 A(41,42,55) 109.3144 -DE/DX = 0.0 ! ! A87 A(43,42,54) 107.1898 -DE/DX = 0.0 ! ! A88 A(43,42,55) 108.4528 -DE/DX = 0.0 ! ! A89 A(54,42,55) 107.0393 -DE/DX = 0.0 ! ! A90 A(42,43,44) 112.6759 -DE/DX = 0.0 ! ! A91 A(42,43,51) 106.5534 -DE/DX = 0.0 ! ! A92 A(42,43,53) 109.413 -DE/DX = 0.0 ! ! A93 A(44,43,51) 110.7297 -DE/DX = 0.0 ! ! A94 A(44,43,53) 107.9079 -DE/DX = 0.0 ! ! A95 A(51,43,53) 109.5356 -DE/DX = 0.0 ! ! A96 A(43,44,45) 112.2849 -DE/DX = 0.0 ! ! A97 A(43,44,49) 108.9343 -DE/DX = 0.0 ! ! A98 A(43,44,50) 112.4876 -DE/DX = 0.0 ! ! A99 A(45,44,49) 107.4241 -DE/DX = 0.0 ! ! A100 A(45,44,50) 108.6113 -DE/DX = 0.0 ! ! A101 A(49,44,50) 106.834 -DE/DX = 0.0 ! ! A102 A(44,45,46) 112.419 -DE/DX = 0.0 ! ! A103 A(44,45,48) 125.4516 -DE/DX = 0.0 ! ! A104 A(46,45,48) 122.1265 -DE/DX = 0.0 ! ! A105 A(45,46,47) 106.5947 -DE/DX = 0.0 ! ! A106 A(43,51,52) 105.7818 -DE/DX = 0.0 ! ! A107 A(41,56,57) 108.2782 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.389 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.3679 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.5807 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.6374 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.6057 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -179.4457 -DE/DX = 0.0 ! ! D7 D(61,1,2,3) 58.7238 -DE/DX = 0.0 ! ! D8 D(61,1,2,4) 178.9669 -DE/DX = 0.0 ! ! D9 D(61,1,2,5) -61.0845 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -176.9973 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -56.8785 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 62.9883 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 59.7229 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.8417 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.2915 -DE/DX = 0.0 ! ! D16 D(61,1,6,7) -58.7796 -DE/DX = 0.0 ! ! D17 D(61,1,6,8) 61.3392 -DE/DX = 0.0 ! ! D18 D(61,1,6,9) -178.794 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 123.2494 -DE/DX = 0.0 ! ! D20 D(2,1,10,15) -56.5562 -DE/DX = 0.0 ! ! D21 D(6,1,10,11) -113.2645 -DE/DX = 0.0 ! ! D22 D(6,1,10,15) 66.9299 -DE/DX = 0.0 ! ! D23 D(61,1,10,11) 5.2891 -DE/DX = 0.0 ! ! D24 D(61,1,10,15) -174.5165 -DE/DX = 0.0 ! ! D25 D(1,10,11,12) -178.8484 -DE/DX = 0.0 ! ! D26 D(1,10,11,39) -0.1656 -DE/DX = 0.0 ! ! D27 D(15,10,11,12) 0.9435 -DE/DX = 0.0 ! ! D28 D(15,10,11,39) 179.6263 -DE/DX = 0.0 ! ! D29 D(1,10,15,14) 177.5732 -DE/DX = 0.0 ! ! D30 D(11,10,15,14) -2.2344 -DE/DX = 0.0 ! ! D31 D(10,11,12,13) 2.1099 -DE/DX = 0.0 ! ! D32 D(10,11,12,28) -178.2347 -DE/DX = 0.0 ! ! D33 D(39,11,12,13) -176.5224 -DE/DX = 0.0 ! ! D34 D(39,11,12,28) 3.133 -DE/DX = 0.0 ! ! D35 D(10,11,39,40) -126.7972 -DE/DX = 0.0 ! ! D36 D(10,11,39,60) 51.9593 -DE/DX = 0.0 ! ! D37 D(12,11,39,40) 51.7731 -DE/DX = 0.0 ! ! D38 D(12,11,39,60) -129.4704 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) -3.6562 -DE/DX = 0.0 ! ! D40 D(28,12,13,14) 176.6572 -DE/DX = 0.0 ! ! D41 D(11,12,28,29) -134.6303 -DE/DX = 0.0 ! ! D42 D(11,12,28,33) 48.6281 -DE/DX = 0.0 ! ! D43 D(13,12,28,29) 45.0467 -DE/DX = 0.0 ! ! D44 D(13,12,28,33) -131.6949 -DE/DX = 0.0 ! ! D45 D(12,13,14,15) 2.3633 -DE/DX = 0.0 ! ! D46 D(12,13,14,16) -179.3477 -DE/DX = 0.0 ! ! D47 D(13,14,15,10) 0.5873 -DE/DX = 0.0 ! ! D48 D(16,14,15,10) -177.7063 -DE/DX = 0.0 ! ! D49 D(13,14,16,17) -173.9839 -DE/DX = 0.0 ! ! D50 D(13,14,16,21) 35.3164 -DE/DX = 0.0 ! ! D51 D(15,14,16,17) 4.4649 -DE/DX = 0.0 ! ! D52 D(15,14,16,21) -146.2348 -DE/DX = 0.0 ! ! D53 D(14,16,17,18) 53.2012 -DE/DX = 0.0 ! ! D54 D(14,16,17,19) 172.4683 -DE/DX = 0.0 ! ! D55 D(14,16,17,20) -66.4118 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) -155.3275 -DE/DX = 0.0 ! ! D57 D(21,16,17,19) -36.0604 -DE/DX = 0.0 ! ! D58 D(21,16,17,20) 85.0595 -DE/DX = 0.0 ! ! D59 D(14,16,21,22) -78.0081 -DE/DX = 0.0 ! ! D60 D(14,16,21,26) 38.4234 -DE/DX = 0.0 ! ! D61 D(14,16,21,27) 169.1481 -DE/DX = 0.0 ! ! D62 D(17,16,21,22) 130.7357 -DE/DX = 0.0 ! ! D63 D(17,16,21,26) -112.8328 -DE/DX = 0.0 ! ! D64 D(17,16,21,27) 17.8919 -DE/DX = 0.0 ! ! D65 D(16,21,22,23) -177.5521 -DE/DX = 0.0 ! ! D66 D(16,21,22,24) -58.8347 -DE/DX = 0.0 ! ! D67 D(16,21,22,25) 62.7035 -DE/DX = 0.0 ! ! D68 D(26,21,22,23) 65.4453 -DE/DX = 0.0 ! ! D69 D(26,21,22,24) -175.8373 -DE/DX = 0.0 ! ! D70 D(26,21,22,25) -54.2991 -DE/DX = 0.0 ! ! D71 D(27,21,22,23) -67.0013 -DE/DX = 0.0 ! ! D72 D(27,21,22,24) 51.7161 -DE/DX = 0.0 ! ! D73 D(27,21,22,25) 173.2543 -DE/DX = 0.0 ! ! D74 D(12,28,29,30) -177.8394 -DE/DX = 0.0 ! ! D75 D(12,28,29,38) 2.8327 -DE/DX = 0.0 ! ! D76 D(33,28,29,30) -0.9917 -DE/DX = 0.0 ! ! D77 D(33,28,29,38) 179.6804 -DE/DX = 0.0 ! ! D78 D(12,28,33,32) 176.9251 -DE/DX = 0.0 ! ! D79 D(12,28,33,34) -2.3844 -DE/DX = 0.0 ! ! D80 D(29,28,33,32) 0.1631 -DE/DX = 0.0 ! ! D81 D(29,28,33,34) -179.1465 -DE/DX = 0.0 ! ! D82 D(28,29,30,31) 0.997 -DE/DX = 0.0 ! ! D83 D(28,29,30,37) -179.1188 -DE/DX = 0.0 ! ! D84 D(38,29,30,31) -179.6786 -DE/DX = 0.0 ! ! D85 D(38,29,30,37) 0.2055 -DE/DX = 0.0 ! ! D86 D(29,30,31,32) -0.1757 -DE/DX = 0.0 ! ! D87 D(29,30,31,36) 179.6875 -DE/DX = 0.0 ! ! D88 D(37,30,31,32) 179.9377 -DE/DX = 0.0 ! ! D89 D(37,30,31,36) -0.1991 -DE/DX = 0.0 ! ! D90 D(30,31,32,33) -0.6272 -DE/DX = 0.0 ! ! D91 D(30,31,32,35) 179.5038 -DE/DX = 0.0 ! ! D92 D(36,31,32,33) 179.5096 -DE/DX = 0.0 ! ! D93 D(36,31,32,35) -0.3594 -DE/DX = 0.0 ! ! D94 D(31,32,33,28) 0.6274 -DE/DX = 0.0 ! ! D95 D(31,32,33,34) 179.9418 -DE/DX = 0.0 ! ! D96 D(35,32,33,28) -179.5062 -DE/DX = 0.0 ! ! D97 D(35,32,33,34) -0.1918 -DE/DX = 0.0 ! ! D98 D(11,39,40,41) 178.9011 -DE/DX = 0.0 ! ! D99 D(11,39,40,59) -1.4512 -DE/DX = 0.0 ! ! D100 D(60,39,40,41) 0.166 -DE/DX = 0.0 ! ! D101 D(60,39,40,59) 179.8137 -DE/DX = 0.0 ! ! D102 D(39,40,41,42) -118.0466 -DE/DX = 0.0 ! ! D103 D(39,40,41,56) 120.4031 -DE/DX = 0.0 ! ! D104 D(39,40,41,58) 2.2933 -DE/DX = 0.0 ! ! D105 D(59,40,41,42) 62.2882 -DE/DX = 0.0 ! ! D106 D(59,40,41,56) -59.2621 -DE/DX = 0.0 ! ! D107 D(59,40,41,58) -177.372 -DE/DX = 0.0 ! ! D108 D(40,41,42,43) 176.8848 -DE/DX = 0.0 ! ! D109 D(40,41,42,54) -62.4674 -DE/DX = 0.0 ! ! D110 D(40,41,42,55) 53.9426 -DE/DX = 0.0 ! ! D111 D(56,41,42,43) -65.0234 -DE/DX = 0.0 ! ! D112 D(56,41,42,54) 55.6245 -DE/DX = 0.0 ! ! D113 D(56,41,42,55) 172.0344 -DE/DX = 0.0 ! ! D114 D(58,41,42,43) 57.3112 -DE/DX = 0.0 ! ! D115 D(58,41,42,54) 177.9591 -DE/DX = 0.0 ! ! D116 D(58,41,42,55) -65.631 -DE/DX = 0.0 ! ! D117 D(40,41,56,57) 173.4723 -DE/DX = 0.0 ! ! D118 D(42,41,56,57) 52.7536 -DE/DX = 0.0 ! ! D119 D(58,41,56,57) -69.4368 -DE/DX = 0.0 ! ! D120 D(41,42,43,44) -69.1875 -DE/DX = 0.0 ! ! D121 D(41,42,43,51) 169.1857 -DE/DX = 0.0 ! ! D122 D(41,42,43,53) 50.8507 -DE/DX = 0.0 ! ! D123 D(54,42,43,44) 169.4563 -DE/DX = 0.0 ! ! D124 D(54,42,43,51) 47.8296 -DE/DX = 0.0 ! ! D125 D(54,42,43,53) -70.5054 -DE/DX = 0.0 ! ! D126 D(55,42,43,44) 54.2056 -DE/DX = 0.0 ! ! D127 D(55,42,43,51) -67.4212 -DE/DX = 0.0 ! ! D128 D(55,42,43,53) 174.2439 -DE/DX = 0.0 ! ! D129 D(42,43,44,45) -179.7737 -DE/DX = 0.0 ! ! D130 D(42,43,44,49) -60.911 -DE/DX = 0.0 ! ! D131 D(42,43,44,50) 57.3422 -DE/DX = 0.0 ! ! D132 D(51,43,44,45) -60.5464 -DE/DX = 0.0 ! ! D133 D(51,43,44,49) 58.3163 -DE/DX = 0.0 ! ! D134 D(51,43,44,50) 176.5696 -DE/DX = 0.0 ! ! D135 D(53,43,44,45) 59.3241 -DE/DX = 0.0 ! ! D136 D(53,43,44,49) 178.1868 -DE/DX = 0.0 ! ! D137 D(53,43,44,50) -63.56 -DE/DX = 0.0 ! ! D138 D(42,43,51,52) -179.1213 -DE/DX = 0.0 ! ! D139 D(44,43,51,52) 58.0238 -DE/DX = 0.0 ! ! D140 D(53,43,51,52) -60.8668 -DE/DX = 0.0 ! ! D141 D(43,44,45,46) -161.2392 -DE/DX = 0.0 ! ! D142 D(43,44,45,48) 19.3797 -DE/DX = 0.0 ! ! D143 D(49,44,45,46) 79.0145 -DE/DX = 0.0 ! ! D144 D(49,44,45,48) -100.3666 -DE/DX = 0.0 ! ! D145 D(50,44,45,46) -36.1972 -DE/DX = 0.0 ! ! D146 D(50,44,45,48) 144.4216 -DE/DX = 0.0 ! ! D147 D(44,45,46,47) -178.0624 -DE/DX = 0.0 ! ! D148 D(48,45,46,47) 1.3423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.164486 -3.208048 -0.403708 2 6 0 -0.274644 -4.131187 0.823640 3 1 0 0.045966 -3.619155 1.737996 4 1 0 -1.307629 -4.462922 0.963336 5 1 0 0.359987 -5.014450 0.689178 6 6 0 -0.554455 -3.951842 -1.695775 7 1 0 -0.427912 -3.316919 -2.580328 8 1 0 0.070471 -4.842851 -1.824774 9 1 0 -1.602127 -4.265822 -1.653191 10 6 0 -1.030186 -1.968505 -0.227162 11 6 0 -0.516321 -0.655178 -0.297260 12 6 0 -1.456725 0.384868 -0.084565 13 7 0 -2.737831 0.120024 0.206907 14 6 0 -3.117072 -1.161308 0.216933 15 7 0 -2.326779 -2.214393 0.005851 16 7 0 -4.462284 -1.427913 0.509080 17 6 0 -4.877302 -2.832101 0.659597 18 1 0 -4.221394 -3.302582 1.393648 19 1 0 -5.906316 -2.847935 1.012944 20 1 0 -4.801287 -3.384948 -0.282280 21 16 0 -5.680782 -0.320119 -0.049172 22 6 0 -5.574224 1.040292 1.122637 23 1 0 -6.357470 1.746481 0.836138 24 1 0 -5.759560 0.646631 2.123161 25 1 0 -4.583938 1.483723 1.036044 26 8 0 -5.337674 0.168221 -1.383484 27 8 0 -6.949917 -1.014439 0.182960 28 6 0 -1.127367 1.837786 -0.153298 29 6 0 -1.603550 2.698556 0.847461 30 6 0 -1.355928 4.068455 0.796142 31 6 0 -0.641064 4.574175 -0.283282 32 6 0 -0.168168 3.754595 -1.301761 33 6 0 -0.409536 2.385561 -1.226826 34 1 0 -0.044476 1.740235 -2.018133 35 1 0 0.378792 4.189758 -2.131149 36 9 0 -0.401423 5.899618 -0.345836 37 1 0 -1.707047 4.741444 1.571389 38 1 0 -2.164465 2.284055 1.679119 39 6 0 0.926678 -0.425632 -0.548914 40 6 0 1.744287 0.323182 0.199186 41 6 0 3.210204 0.508218 -0.082790 42 6 0 4.059239 -0.036732 1.082040 43 6 0 5.578837 0.022357 0.890068 44 6 0 6.079647 -0.956225 -0.189430 45 6 0 7.580071 -0.894581 -0.367678 46 8 0 7.980128 -1.418824 -1.543581 47 1 0 8.955331 -1.364392 -1.555920 48 8 0 8.369543 -0.441428 0.441453 49 1 0 5.826157 -1.981525 0.113562 50 1 0 5.604791 -0.786216 -1.161830 51 8 0 6.156425 -0.279776 2.147369 52 1 0 7.121201 -0.225143 2.016048 53 1 0 5.871393 1.044569 0.584629 54 1 0 3.823969 0.540220 1.983836 55 1 0 3.774681 -1.077450 1.282762 56 8 0 3.404518 1.914019 -0.272834 57 1 0 4.356427 2.081275 -0.354164 58 1 0 3.458492 -0.035332 -1.010537 59 1 0 1.368995 0.854326 1.072516 60 1 0 1.349439 -0.935801 -1.415585 61 1 0 0.879290 -2.890378 -0.488599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687345 0.0545079 0.0438114 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.11148 -24.70598 -19.22258 -19.16932 -19.15246 Alpha occ. eigenvalues -- -19.14292 -19.14118 -19.13992 -14.38086 -14.33926 Alpha occ. eigenvalues -- -14.33691 -10.34962 -10.29879 -10.27576 -10.25781 Alpha occ. eigenvalues -- -10.25588 -10.25314 -10.24830 -10.22079 -10.21959 Alpha occ. eigenvalues -- -10.21622 -10.21408 -10.20678 -10.20677 -10.20472 Alpha occ. eigenvalues -- -10.20443 -10.20351 -10.20001 -10.19981 -10.19883 Alpha occ. eigenvalues -- -10.19380 -10.18227 -10.18081 -8.13713 -6.10250 Alpha occ. eigenvalues -- -6.10105 -6.09981 -1.21777 -1.13302 -1.10850 Alpha occ. eigenvalues -- -1.04413 -1.02671 -1.02013 -1.01090 -0.99834 Alpha occ. eigenvalues -- -0.92873 -0.90550 -0.86575 -0.83268 -0.81250 Alpha occ. eigenvalues -- -0.79877 -0.78116 -0.77365 -0.76138 -0.75917 Alpha occ. eigenvalues -- -0.74096 -0.70961 -0.68881 -0.68534 -0.66578 Alpha occ. eigenvalues -- -0.65695 -0.63284 -0.63004 -0.62013 -0.59229 Alpha occ. eigenvalues -- -0.58570 -0.57926 -0.56801 -0.54573 -0.53738 Alpha occ. eigenvalues -- -0.53478 -0.53119 -0.52392 -0.51601 -0.50129 Alpha occ. eigenvalues -- -0.49637 -0.48924 -0.48440 -0.48328 -0.47772 Alpha occ. eigenvalues -- -0.47174 -0.46623 -0.46111 -0.45932 -0.45560 Alpha occ. eigenvalues -- -0.45233 -0.44840 -0.44601 -0.43884 -0.43512 Alpha occ. eigenvalues -- -0.43251 -0.42614 -0.42354 -0.42097 -0.42035 Alpha occ. eigenvalues -- -0.40761 -0.40251 -0.39985 -0.39643 -0.39388 Alpha occ. eigenvalues -- -0.38866 -0.38341 -0.37690 -0.37085 -0.36622 Alpha occ. eigenvalues -- -0.35353 -0.35239 -0.34941 -0.34832 -0.34518 Alpha occ. eigenvalues -- -0.34309 -0.34181 -0.33341 -0.32175 -0.31477 Alpha occ. eigenvalues -- -0.31074 -0.30825 -0.30359 -0.30037 -0.29591 Alpha occ. eigenvalues -- -0.28417 -0.27649 -0.27459 -0.26069 -0.25350 Alpha occ. eigenvalues -- -0.24645 -0.22589 Alpha virt. eigenvalues -- -0.05170 -0.03724 -0.01769 -0.01228 0.00629 Alpha virt. eigenvalues -- 0.01400 0.05161 0.05418 0.05910 0.07747 Alpha virt. eigenvalues -- 0.07980 0.08774 0.09311 0.09754 0.10155 Alpha virt. eigenvalues -- 0.10632 0.11290 0.11434 0.12294 0.12712 Alpha virt. eigenvalues -- 0.13172 0.13566 0.13867 0.14218 0.14758 Alpha virt. eigenvalues -- 0.15041 0.15243 0.15329 0.15786 0.16306 Alpha virt. eigenvalues -- 0.16814 0.17268 0.17515 0.17725 0.17982 Alpha virt. eigenvalues -- 0.18177 0.18604 0.18956 0.19212 0.19795 Alpha virt. eigenvalues -- 0.20279 0.20723 0.21062 0.21481 0.22019 Alpha virt. eigenvalues -- 0.22901 0.23505 0.24301 0.25019 0.25207 Alpha virt. eigenvalues -- 0.25671 0.26359 0.26648 0.27890 0.29543 Alpha virt. eigenvalues -- 0.30523 0.31127 0.31694 0.32265 0.33362 Alpha virt. eigenvalues -- 0.34282 0.35090 0.35521 0.36088 0.37502 Alpha virt. eigenvalues -- 0.38162 0.39677 0.41082 0.41428 0.43923 Alpha virt. eigenvalues -- 0.47662 0.47896 0.48153 0.48654 0.49422 Alpha virt. eigenvalues -- 0.49826 0.50395 0.50993 0.51037 0.51567 Alpha virt. eigenvalues -- 0.51765 0.52587 0.52834 0.53444 0.53701 Alpha virt. eigenvalues -- 0.53764 0.54530 0.54862 0.55269 0.55667 Alpha virt. eigenvalues -- 0.56184 0.57414 0.57553 0.57923 0.58422 Alpha virt. eigenvalues -- 0.58957 0.59588 0.59740 0.60047 0.60523 Alpha virt. eigenvalues -- 0.60864 0.61070 0.61641 0.63301 0.63765 Alpha virt. eigenvalues -- 0.64489 0.64697 0.64919 0.65682 0.66230 Alpha virt. eigenvalues -- 0.66675 0.66940 0.67238 0.68077 0.69562 Alpha virt. eigenvalues -- 0.69759 0.70623 0.71792 0.72157 0.72529 Alpha virt. eigenvalues -- 0.73729 0.74501 0.75283 0.75403 0.76129 Alpha virt. eigenvalues -- 0.77650 0.78505 0.78684 0.78927 0.79796 Alpha virt. eigenvalues -- 0.80174 0.80853 0.81296 0.81483 0.82185 Alpha virt. eigenvalues -- 0.82547 0.83249 0.83602 0.83723 0.84227 Alpha virt. eigenvalues -- 0.84941 0.85071 0.85547 0.86150 0.86819 Alpha virt. eigenvalues -- 0.86940 0.87200 0.87623 0.87742 0.88054 Alpha virt. eigenvalues -- 0.88323 0.89120 0.89274 0.89692 0.90100 Alpha virt. eigenvalues -- 0.90224 0.90538 0.91142 0.91670 0.92034 Alpha virt. eigenvalues -- 0.92949 0.93415 0.93973 0.94658 0.94924 Alpha virt. eigenvalues -- 0.95448 0.95881 0.96798 0.97053 0.97684 Alpha virt. eigenvalues -- 0.98048 0.98294 0.98893 0.99493 1.00048 Alpha virt. eigenvalues -- 1.00885 1.01899 1.02163 1.02987 1.03470 Alpha virt. eigenvalues -- 1.04051 1.04341 1.05208 1.06616 1.06688 Alpha virt. eigenvalues -- 1.07033 1.07572 1.08546 1.09390 1.10252 Alpha virt. eigenvalues -- 1.11461 1.11878 1.12136 1.14097 1.14849 Alpha virt. eigenvalues -- 1.16214 1.16569 1.17949 1.18406 1.18908 Alpha virt. eigenvalues -- 1.20007 1.20766 1.21800 1.22684 1.23231 Alpha virt. eigenvalues -- 1.23744 1.25792 1.26470 1.26612 1.27635 Alpha virt. eigenvalues -- 1.28943 1.30387 1.33349 1.34243 1.35322 Alpha virt. eigenvalues -- 1.35820 1.37210 1.37616 1.38254 1.39741 Alpha virt. eigenvalues -- 1.40125 1.40684 1.41498 1.43040 1.43343 Alpha virt. eigenvalues -- 1.44831 1.45021 1.45897 1.46225 1.46939 Alpha virt. eigenvalues -- 1.48415 1.49418 1.49938 1.50140 1.50760 Alpha virt. eigenvalues -- 1.51621 1.53313 1.55030 1.55863 1.56896 Alpha virt. eigenvalues -- 1.57716 1.58802 1.60269 1.61399 1.62254 Alpha virt. eigenvalues -- 1.64091 1.65847 1.67336 1.68086 1.68831 Alpha virt. eigenvalues -- 1.69382 1.71134 1.71884 1.72032 1.72388 Alpha virt. eigenvalues -- 1.74294 1.75745 1.75971 1.76459 1.77535 Alpha virt. eigenvalues -- 1.77624 1.78322 1.78813 1.79123 1.79629 Alpha virt. eigenvalues -- 1.79845 1.80249 1.80949 1.81636 1.82427 Alpha virt. eigenvalues -- 1.82938 1.83474 1.84659 1.85484 1.85773 Alpha virt. eigenvalues -- 1.86580 1.87133 1.87680 1.88878 1.89499 Alpha virt. eigenvalues -- 1.89809 1.90580 1.91103 1.91892 1.92352 Alpha virt. eigenvalues -- 1.92623 1.94535 1.95614 1.95863 1.96432 Alpha virt. eigenvalues -- 1.97326 1.97991 1.98537 1.99113 1.99993 Alpha virt. eigenvalues -- 2.01021 2.01891 2.03019 2.03845 2.04360 Alpha virt. eigenvalues -- 2.04847 2.05302 2.05828 2.06969 2.07359 Alpha virt. eigenvalues -- 2.07992 2.08674 2.10713 2.11541 2.12352 Alpha virt. eigenvalues -- 2.13179 2.14257 2.14531 2.15689 2.15909 Alpha virt. eigenvalues -- 2.16755 2.18349 2.19347 2.20148 2.21211 Alpha virt. eigenvalues -- 2.21271 2.22210 2.23711 2.24604 2.24938 Alpha virt. eigenvalues -- 2.25438 2.26151 2.26874 2.27671 2.28812 Alpha virt. eigenvalues -- 2.29510 2.29826 2.30548 2.31113 2.32468 Alpha virt. eigenvalues -- 2.34019 2.34085 2.34678 2.35198 2.36836 Alpha virt. eigenvalues -- 2.38642 2.40414 2.41204 2.42439 2.43268 Alpha virt. eigenvalues -- 2.44588 2.45985 2.47296 2.48096 2.48903 Alpha virt. eigenvalues -- 2.49759 2.51043 2.51928 2.53129 2.53863 Alpha virt. eigenvalues -- 2.55225 2.56505 2.56660 2.59002 2.59320 Alpha virt. eigenvalues -- 2.62814 2.63068 2.64213 2.64800 2.66693 Alpha virt. eigenvalues -- 2.67012 2.69380 2.70589 2.72507 2.72822 Alpha virt. eigenvalues -- 2.73662 2.74478 2.75052 2.76025 2.77163 Alpha virt. eigenvalues -- 2.81586 2.81921 2.82444 2.85006 2.85591 Alpha virt. eigenvalues -- 2.86321 2.88817 2.90517 2.91899 2.94602 Alpha virt. eigenvalues -- 2.99747 3.00239 3.05768 3.07313 3.08621 Alpha virt. eigenvalues -- 3.10508 3.17673 3.30040 3.38207 3.47797 Alpha virt. eigenvalues -- 3.77735 3.81012 3.81262 3.83785 3.96997 Alpha virt. eigenvalues -- 3.98762 4.07810 4.08905 4.10872 4.12531 Alpha virt. eigenvalues -- 4.13377 4.14342 4.15247 4.18014 4.20585 Alpha virt. eigenvalues -- 4.23707 4.24870 4.27967 4.28362 4.29272 Alpha virt. eigenvalues -- 4.32145 4.35913 4.36601 4.40246 4.41505 Alpha virt. eigenvalues -- 4.43505 4.50116 4.54033 4.57342 4.61688 Alpha virt. eigenvalues -- 4.63093 4.74610 5.30987 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.133132 2 C -0.444204 3 H 0.145834 4 H 0.167418 5 H 0.142836 6 C -0.445137 7 H 0.144763 8 H 0.144694 9 H 0.169843 10 C 0.283742 11 C 0.054847 12 C 0.191702 13 N -0.533846 14 C 0.688288 15 N -0.534071 16 N -0.663731 17 C -0.303160 18 H 0.174165 19 H 0.200636 20 H 0.174277 21 S 1.231318 22 C -0.639094 23 H 0.210839 24 H 0.200743 25 H 0.239763 26 O -0.506718 27 O -0.535775 28 C 0.090309 29 C -0.153226 30 C -0.204168 31 C 0.386886 32 C -0.194576 33 C -0.134984 34 H 0.146348 35 H 0.151202 36 F -0.294763 37 H 0.148353 38 H 0.144391 39 C -0.238540 40 C -0.049066 41 C 0.077173 42 C -0.292144 43 C 0.141759 44 C -0.378407 45 C 0.593454 46 O -0.557826 47 H 0.415987 48 O -0.477803 49 H 0.194641 50 H 0.175194 51 O -0.646961 52 H 0.417807 53 H 0.100826 54 H 0.167638 55 H 0.145336 56 O -0.628577 57 H 0.393047 58 H 0.113598 59 H 0.147730 60 H 0.142622 61 H 0.129900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003233 2 C 0.011884 6 C 0.014164 10 C 0.283742 11 C 0.054847 12 C 0.191702 13 N -0.533846 14 C 0.688288 15 N -0.534071 16 N -0.663731 17 C 0.245919 21 S 1.231318 22 C 0.012251 26 O -0.506718 27 O -0.535775 28 C 0.090309 29 C -0.008835 30 C -0.055815 31 C 0.386886 32 C -0.043374 33 C 0.011364 36 F -0.294763 39 C -0.095918 40 C 0.098664 41 C 0.190771 42 C 0.020830 43 C 0.242585 44 C -0.008572 45 C 0.593454 46 O -0.141839 48 O -0.477803 51 O -0.229154 56 O -0.235530 Electronic spatial extent (au): = 22980.9900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9985 Y= -1.8239 Z= 0.2007 Tot= 6.2729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.9545 YY= -197.8257 ZZ= -199.5917 XY= -12.8274 XZ= -36.8428 YZ= 4.1651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8305 YY= 3.2983 ZZ= 1.5322 XY= -12.8274 XZ= -36.8428 YZ= 4.1651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 477.6179 YYY= -47.3749 ZZZ= -7.9499 XYY= 4.6384 XXY= 15.4059 XXZ= -55.9109 XZZ= -2.3182 YZZ= 24.2809 YYZ= 8.9150 XYZ= -6.8727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20694.6176 YYYY= -6836.0119 ZZZZ= -1159.1290 XXXY= -965.7551 XXXZ= -1675.0829 YYYX= -1.1667 YYYZ= 31.4505 ZZZX= -98.5674 ZZZY= -16.1713 XXYY= -4301.1870 XXZZ= -3758.7872 YYZZ= -1230.8370 XXYZ= 131.4439 YYXZ= -61.8144 ZZXY= 12.3344 N-N= 3.612511719789D+03 E-N=-1.183358603280D+04 KE= 1.953038992174D+03 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C22H28F1N3O6S1\BESSELMAN\10- Oct-2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C22H28O6N3FS \\0,1\C,-1.0142146992,1.0354766205,0.1728924417\C,-0.4098979533,-0.099 3192967,1.0200890798\H,0.1822845764,-0.785305367,0.403844404\H,0.24163 91428,0.3077782815,1.7988015839\H,-1.2077120129,-0.6773286374,1.500076 8076\C,-1.8985215762,1.9602368309,1.0317058356\H,-2.3746689131,2.73965 49862,0.4255977241\H,-2.6889171477,1.3814887563,1.5230268545\H,-1.2982 143533,2.4526842161,1.8031593413\C,0.0809844634,1.8405252171,-0.512313 8264\C,0.1411176819,2.0221800155,-1.91130684\C,1.2425218656,2.77908268 39,-2.3859656393\N,2.1808019805,3.2469887551,-1.551086038\C,2.00325581 02,3.0389644402,-0.2430566883\N,0.9954849503,2.366557892,0.3140565145\ N,2.9827886306,3.5442375232,0.6236831314\C,2.883613852,3.2144674045,2. 054785405\H,2.8064824939,2.1301604523,2.1482061734\H,3.7850566145,3.56 94066923,2.5501560408\H,2.0028534172,3.6689514702,2.5198193903\S,3.757 217755,5.0511033625,0.2322670827\C,4.9484728886,4.5898066196,-1.033957 8696\H,5.4939532667,5.5038447103,-1.2814329343\H,5.6229895242,3.841951 8885,-0.6143071237\H,4.3983632456,4.2070330536,-1.8916637032\O,2.78346 56061,5.9786645593,-0.3404679454\O,4.5031737476,5.4114569867,1.4407224 298\C,1.4694481263,3.1170479584,-3.820697731\C,2.7520746778,2.96264734 71,-4.3686248214\C,3.0159040866,3.3092278027,-5.6918210125\C,1.9829662 085,3.8343169381,-6.4594548254\C,0.7040961118,4.017337511,-5.945998036 6\C,0.4527299502,3.6501232192,-4.6268707333\H,-0.5422312808,3.79087667 75,-4.2192915054\H,-0.072473858,4.4377507107,-6.5757657406\F,2.2293432 499,4.1789979707,-7.7395454935\H,4.0001100128,3.1810360185,-6.13012628 32\H,3.5461329872,2.5558570337,-3.7504938778\C,-0.8861549059,1.4164335 904,-2.7922448519\C,-0.6495776005,0.6323841161,-3.8496740336\C,-1.7273 660932,0.020065725,-4.7017887067\C,-1.658418703,-1.5181625702,-4.64047 21664\C,-2.7512692276,-2.2702029495,-5.4083492519\C,-4.1433026635,-2.1 126911359,-4.7671146204\C,-5.2135011858,-2.8623563822,-5.5283781179\O, -6.4544773148,-2.4224995719,-5.2383298662\H,-7.0741899824,-2.980207530 6,-5.7473023896\O,-5.0159105723,-3.7727068711,-6.3129344066\H,-4.11516 31451,-2.5235851551,-3.7484510642\H,-4.4472917,-1.0640784324,-4.677925 1335\O,-2.3622963165,-3.6317251001,-5.4339422946\H,-3.0568802714,-4.09 660346,-5.9364002998\H,-2.8073390876,-1.8819911389,-6.4427323383\H,-0. 6942992521,-1.8399384333,-5.0508320905\H,-1.6855872487,-1.8412175703,- 3.5920185764\O,-1.5123216832,0.5114795568,-6.0293498056\H,-2.126559578 8,0.0556062994,-6.6256804977\H,-2.7065125218,0.3640648151,-4.326627199 4\H,0.3700403752,0.399974934,-4.1530362793\H,-1.9248158171,1.622541695 5,-2.5299085021\H,-1.6398101582,0.5773598129,-0.5993436429\\Version=EM 64L-G09RevD.01\State=1-A\HF=-1968.7563471\RMSD=3.672e-09\RMSF=1.195e-0 6\Dipole=-1.709512,-1.7125944,-0.4851259\Quadrupole=29.1359483,-21.986 5803,-7.149368,0.6654788,0.9983368,-12.9537023\PG=C01 [X(C22H28F1N3O6S 1)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 1 days 3 hours 54 minutes 30.1 seconds. File lengths (MBytes): RWF= 192 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 10:49:58 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" ------------ C22H28O6N3FS ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0142146992,1.0354766205,0.1728924417 C,0,-0.4098979533,-0.0993192967,1.0200890798 H,0,0.1822845764,-0.785305367,0.403844404 H,0,0.2416391428,0.3077782815,1.7988015839 H,0,-1.2077120129,-0.6773286374,1.5000768076 C,0,-1.8985215762,1.9602368309,1.0317058356 H,0,-2.3746689131,2.7396549862,0.4255977241 H,0,-2.6889171477,1.3814887563,1.5230268545 H,0,-1.2982143533,2.4526842161,1.8031593413 C,0,0.0809844634,1.8405252171,-0.5123138264 C,0,0.1411176819,2.0221800155,-1.91130684 C,0,1.2425218656,2.7790826839,-2.3859656393 N,0,2.1808019805,3.2469887551,-1.551086038 C,0,2.0032558102,3.0389644402,-0.2430566883 N,0,0.9954849503,2.366557892,0.3140565145 N,0,2.9827886306,3.5442375232,0.6236831314 C,0,2.883613852,3.2144674045,2.054785405 H,0,2.8064824939,2.1301604523,2.1482061734 H,0,3.7850566145,3.5694066923,2.5501560408 H,0,2.0028534172,3.6689514702,2.5198193903 S,0,3.757217755,5.0511033625,0.2322670827 C,0,4.9484728886,4.5898066196,-1.0339578696 H,0,5.4939532667,5.5038447103,-1.2814329343 H,0,5.6229895242,3.8419518885,-0.6143071237 H,0,4.3983632456,4.2070330536,-1.8916637032 O,0,2.7834656061,5.9786645593,-0.3404679454 O,0,4.5031737476,5.4114569867,1.4407224298 C,0,1.4694481263,3.1170479584,-3.820697731 C,0,2.7520746778,2.9626473471,-4.3686248214 C,0,3.0159040866,3.3092278027,-5.6918210125 C,0,1.9829662085,3.8343169381,-6.4594548254 C,0,0.7040961118,4.017337511,-5.9459980366 C,0,0.4527299502,3.6501232192,-4.6268707333 H,0,-0.5422312808,3.7908766775,-4.2192915054 H,0,-0.072473858,4.4377507107,-6.5757657406 F,0,2.2293432499,4.1789979707,-7.7395454935 H,0,4.0001100128,3.1810360185,-6.1301262832 H,0,3.5461329872,2.5558570337,-3.7504938778 C,0,-0.8861549059,1.4164335904,-2.7922448519 C,0,-0.6495776005,0.6323841161,-3.8496740336 C,0,-1.7273660932,0.020065725,-4.7017887067 C,0,-1.658418703,-1.5181625702,-4.6404721664 C,0,-2.7512692276,-2.2702029495,-5.4083492519 C,0,-4.1433026635,-2.1126911359,-4.7671146204 C,0,-5.2135011858,-2.8623563822,-5.5283781179 O,0,-6.4544773148,-2.4224995719,-5.2383298662 H,0,-7.0741899824,-2.9802075306,-5.7473023896 O,0,-5.0159105723,-3.7727068711,-6.3129344066 H,0,-4.1151631451,-2.5235851551,-3.7484510642 H,0,-4.4472917,-1.0640784324,-4.6779251335 O,0,-2.3622963165,-3.6317251001,-5.4339422946 H,0,-3.0568802714,-4.09660346,-5.9364002998 H,0,-2.8073390876,-1.8819911389,-6.4427323383 H,0,-0.6942992521,-1.8399384333,-5.0508320905 H,0,-1.6855872487,-1.8412175703,-3.5920185764 O,0,-1.5123216832,0.5114795568,-6.0293498056 H,0,-2.1265595788,0.0556062994,-6.6256804977 H,0,-2.7065125218,0.3640648151,-4.3266271994 H,0,0.3700403752,0.399974934,-4.1530362793 H,0,-1.9248158171,1.6225416955,-2.5299085021 H,0,-1.6398101582,0.5773598129,-0.5993436429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5222 calculate D2E/DX2 analytically ! ! R4 R(1,61) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0959 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0962 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.412 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.3401 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4182 calculate D2E/DX2 analytically ! ! R14 R(11,39) 1.4827 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3403 calculate D2E/DX2 analytically ! ! R16 R(12,28) 1.4914 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3363 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3335 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.4021 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.472 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.7388 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0911 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0881 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0948 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.7987 calculate D2E/DX2 analytically ! ! R26 R(21,26) 1.4617 calculate D2E/DX2 analytically ! ! R27 R(21,27) 1.4652 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0928 calculate D2E/DX2 analytically ! ! R29 R(22,24) 1.091 calculate D2E/DX2 analytically ! ! R30 R(22,25) 1.0885 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.4033 calculate D2E/DX2 analytically ! ! R32 R(28,33) 1.4028 calculate D2E/DX2 analytically ! ! R33 R(29,30) 1.393 calculate D2E/DX2 analytically ! ! R34 R(29,38) 1.0854 calculate D2E/DX2 analytically ! ! R35 R(30,31) 1.3899 calculate D2E/DX2 analytically ! ! R36 R(30,37) 1.085 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.3902 calculate D2E/DX2 analytically ! ! R38 R(31,36) 1.3484 calculate D2E/DX2 analytically ! ! R39 R(32,33) 1.3922 calculate D2E/DX2 analytically ! ! R40 R(32,35) 1.0846 calculate D2E/DX2 analytically ! ! R41 R(33,34) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.3375 calculate D2E/DX2 analytically ! ! R43 R(39,60) 1.0909 calculate D2E/DX2 analytically ! ! R44 R(40,41) 1.5042 calculate D2E/DX2 analytically ! ! R45 R(40,59) 1.0889 calculate D2E/DX2 analytically ! ! R46 R(41,42) 1.541 calculate D2E/DX2 analytically ! ! R47 R(41,56) 1.4318 calculate D2E/DX2 analytically ! ! R48 R(41,58) 1.1035 calculate D2E/DX2 analytically ! ! R49 R(42,43) 1.5328 calculate D2E/DX2 analytically ! ! R50 R(42,54) 1.0961 calculate D2E/DX2 analytically ! ! R51 R(42,55) 1.0974 calculate D2E/DX2 analytically ! ! R52 R(43,44) 1.5407 calculate D2E/DX2 analytically ! ! R53 R(43,51) 1.4162 calculate D2E/DX2 analytically ! ! R54 R(43,53) 1.1063 calculate D2E/DX2 analytically ! ! R55 R(44,45) 1.5122 calculate D2E/DX2 analytically ! ! R56 R(44,49) 1.0988 calculate D2E/DX2 analytically ! ! R57 R(44,50) 1.0954 calculate D2E/DX2 analytically ! ! R58 R(45,46) 1.3482 calculate D2E/DX2 analytically ! ! R59 R(45,48) 1.2179 calculate D2E/DX2 analytically ! ! R60 R(46,47) 0.9768 calculate D2E/DX2 analytically ! ! R61 R(51,52) 0.9752 calculate D2E/DX2 analytically ! ! R62 R(56,57) 0.9699 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.1533 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.7986 calculate D2E/DX2 analytically ! ! A3 A(2,1,61) 107.7049 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.2652 calculate D2E/DX2 analytically ! ! A5 A(6,1,61) 108.4474 calculate D2E/DX2 analytically ! ! A6 A(10,1,61) 108.364 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3473 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.5593 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.1201 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.1436 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.0303 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.548 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.5804 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 110.292 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.3687 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.0655 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.9418 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.4915 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 123.0022 calculate D2E/DX2 analytically ! ! A20 A(1,10,15) 114.8979 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 122.0996 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 115.6796 calculate D2E/DX2 analytically ! ! A23 A(10,11,39) 120.4386 calculate D2E/DX2 analytically ! ! A24 A(12,11,39) 123.8677 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 121.4346 calculate D2E/DX2 analytically ! ! A26 A(11,12,28) 124.1317 calculate D2E/DX2 analytically ! ! A27 A(13,12,28) 114.4329 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 117.5404 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 126.0055 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 117.1391 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 116.8348 calculate D2E/DX2 analytically ! ! A32 A(10,15,14) 117.1317 calculate D2E/DX2 analytically ! ! A33 A(14,16,17) 118.2419 calculate D2E/DX2 analytically ! ! A34 A(14,16,21) 118.9644 calculate D2E/DX2 analytically ! ! A35 A(17,16,21) 116.296 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 108.0991 calculate D2E/DX2 analytically ! ! A37 A(16,17,19) 108.284 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 111.9739 calculate D2E/DX2 analytically ! ! A39 A(18,17,19) 110.1066 calculate D2E/DX2 analytically ! ! A40 A(18,17,20) 108.622 calculate D2E/DX2 analytically ! ! A41 A(19,17,20) 109.7366 calculate D2E/DX2 analytically ! ! A42 A(16,21,22) 103.3667 calculate D2E/DX2 analytically ! ! A43 A(16,21,26) 109.9635 calculate D2E/DX2 analytically ! ! A44 A(16,21,27) 104.7277 calculate D2E/DX2 analytically ! ! A45 A(22,21,26) 109.1544 calculate D2E/DX2 analytically ! ! A46 A(22,21,27) 107.8497 calculate D2E/DX2 analytically ! ! A47 A(26,21,27) 120.416 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 105.9916 calculate D2E/DX2 analytically ! ! A49 A(21,22,24) 108.3291 calculate D2E/DX2 analytically ! ! A50 A(21,22,25) 108.0708 calculate D2E/DX2 analytically ! ! A51 A(23,22,24) 110.599 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 111.5892 calculate D2E/DX2 analytically ! ! A53 A(24,22,25) 111.9928 calculate D2E/DX2 analytically ! ! A54 A(12,28,29) 119.326 calculate D2E/DX2 analytically ! ! A55 A(12,28,33) 121.918 calculate D2E/DX2 analytically ! ! A56 A(29,28,33) 118.6779 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 121.1055 calculate D2E/DX2 analytically ! ! A58 A(28,29,38) 119.1797 calculate D2E/DX2 analytically ! ! A59 A(30,29,38) 119.7113 calculate D2E/DX2 analytically ! ! A60 A(29,30,31) 118.5437 calculate D2E/DX2 analytically ! ! A61 A(29,30,37) 121.7436 calculate D2E/DX2 analytically ! ! A62 A(31,30,37) 119.7126 calculate D2E/DX2 analytically ! ! A63 A(30,31,32) 121.9647 calculate D2E/DX2 analytically ! ! A64 A(30,31,36) 119.0181 calculate D2E/DX2 analytically ! ! A65 A(32,31,36) 119.0171 calculate D2E/DX2 analytically ! ! A66 A(31,32,33) 118.7728 calculate D2E/DX2 analytically ! ! A67 A(31,32,35) 119.6844 calculate D2E/DX2 analytically ! ! A68 A(33,32,35) 121.5427 calculate D2E/DX2 analytically ! ! A69 A(28,33,32) 120.925 calculate D2E/DX2 analytically ! ! A70 A(28,33,34) 119.8902 calculate D2E/DX2 analytically ! ! A71 A(32,33,34) 119.1813 calculate D2E/DX2 analytically ! ! A72 A(11,39,40) 125.923 calculate D2E/DX2 analytically ! ! A73 A(11,39,60) 116.0783 calculate D2E/DX2 analytically ! ! A74 A(40,39,60) 117.9876 calculate D2E/DX2 analytically ! ! A75 A(39,40,41) 124.0392 calculate D2E/DX2 analytically ! ! A76 A(39,40,59) 120.7315 calculate D2E/DX2 analytically ! ! A77 A(41,40,59) 115.2284 calculate D2E/DX2 analytically ! ! A78 A(40,41,42) 110.5937 calculate D2E/DX2 analytically ! ! A79 A(40,41,56) 106.1355 calculate D2E/DX2 analytically ! ! A80 A(40,41,58) 108.4374 calculate D2E/DX2 analytically ! ! A81 A(42,41,56) 111.8861 calculate D2E/DX2 analytically ! ! A82 A(42,41,58) 109.7146 calculate D2E/DX2 analytically ! ! A83 A(56,41,58) 109.9668 calculate D2E/DX2 analytically ! ! A84 A(41,42,43) 115.9708 calculate D2E/DX2 analytically ! ! A85 A(41,42,54) 108.5113 calculate D2E/DX2 analytically ! ! A86 A(41,42,55) 109.3144 calculate D2E/DX2 analytically ! ! A87 A(43,42,54) 107.1898 calculate D2E/DX2 analytically ! ! A88 A(43,42,55) 108.4528 calculate D2E/DX2 analytically ! ! A89 A(54,42,55) 107.0393 calculate D2E/DX2 analytically ! ! A90 A(42,43,44) 112.6759 calculate D2E/DX2 analytically ! ! A91 A(42,43,51) 106.5534 calculate D2E/DX2 analytically ! ! A92 A(42,43,53) 109.413 calculate D2E/DX2 analytically ! ! A93 A(44,43,51) 110.7297 calculate D2E/DX2 analytically ! ! A94 A(44,43,53) 107.9079 calculate D2E/DX2 analytically ! ! A95 A(51,43,53) 109.5356 calculate D2E/DX2 analytically ! ! A96 A(43,44,45) 112.2849 calculate D2E/DX2 analytically ! ! A97 A(43,44,49) 108.9343 calculate D2E/DX2 analytically ! ! A98 A(43,44,50) 112.4876 calculate D2E/DX2 analytically ! ! A99 A(45,44,49) 107.4241 calculate D2E/DX2 analytically ! ! A100 A(45,44,50) 108.6113 calculate D2E/DX2 analytically ! ! A101 A(49,44,50) 106.834 calculate D2E/DX2 analytically ! ! A102 A(44,45,46) 112.419 calculate D2E/DX2 analytically ! ! A103 A(44,45,48) 125.4516 calculate D2E/DX2 analytically ! ! A104 A(46,45,48) 122.1265 calculate D2E/DX2 analytically ! ! A105 A(45,46,47) 106.5947 calculate D2E/DX2 analytically ! ! A106 A(43,51,52) 105.7818 calculate D2E/DX2 analytically ! ! A107 A(41,56,57) 108.2782 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.389 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.3679 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 57.5807 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -59.6374 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 60.6057 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -179.4457 calculate D2E/DX2 analytically ! ! D7 D(61,1,2,3) 58.7238 calculate D2E/DX2 analytically ! ! D8 D(61,1,2,4) 178.9669 calculate D2E/DX2 analytically ! ! D9 D(61,1,2,5) -61.0845 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -176.9973 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -56.8785 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 62.9883 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 59.7229 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 179.8417 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -60.2915 calculate D2E/DX2 analytically ! ! D16 D(61,1,6,7) -58.7796 calculate D2E/DX2 analytically ! ! D17 D(61,1,6,8) 61.3392 calculate D2E/DX2 analytically ! ! D18 D(61,1,6,9) -178.794 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 123.2494 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,15) -56.5562 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,11) -113.2645 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,15) 66.9299 calculate D2E/DX2 analytically ! ! D23 D(61,1,10,11) 5.2891 calculate D2E/DX2 analytically ! ! D24 D(61,1,10,15) -174.5165 calculate D2E/DX2 analytically ! ! D25 D(1,10,11,12) -178.8484 calculate D2E/DX2 analytically ! ! D26 D(1,10,11,39) -0.1656 calculate D2E/DX2 analytically ! ! D27 D(15,10,11,12) 0.9435 calculate D2E/DX2 analytically ! ! D28 D(15,10,11,39) 179.6263 calculate D2E/DX2 analytically ! ! D29 D(1,10,15,14) 177.5732 calculate D2E/DX2 analytically ! ! D30 D(11,10,15,14) -2.2344 calculate D2E/DX2 analytically ! ! D31 D(10,11,12,13) 2.1099 calculate D2E/DX2 analytically ! ! D32 D(10,11,12,28) -178.2347 calculate D2E/DX2 analytically ! ! D33 D(39,11,12,13) -176.5224 calculate D2E/DX2 analytically ! ! D34 D(39,11,12,28) 3.133 calculate D2E/DX2 analytically ! ! D35 D(10,11,39,40) -126.7972 calculate D2E/DX2 analytically ! ! D36 D(10,11,39,60) 51.9593 calculate D2E/DX2 analytically ! ! D37 D(12,11,39,40) 51.7731 calculate D2E/DX2 analytically ! ! D38 D(12,11,39,60) -129.4704 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,14) -3.6562 calculate D2E/DX2 analytically ! ! D40 D(28,12,13,14) 176.6572 calculate D2E/DX2 analytically ! ! D41 D(11,12,28,29) -134.6303 calculate D2E/DX2 analytically ! ! D42 D(11,12,28,33) 48.6281 calculate D2E/DX2 analytically ! ! D43 D(13,12,28,29) 45.0467 calculate D2E/DX2 analytically ! ! D44 D(13,12,28,33) -131.6949 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,15) 2.3633 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,16) -179.3477 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,10) 0.5873 calculate D2E/DX2 analytically ! ! D48 D(16,14,15,10) -177.7063 calculate D2E/DX2 analytically ! ! D49 D(13,14,16,17) -173.9839 calculate D2E/DX2 analytically ! ! D50 D(13,14,16,21) 35.3164 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,17) 4.4649 calculate D2E/DX2 analytically ! ! D52 D(15,14,16,21) -146.2348 calculate D2E/DX2 analytically ! ! D53 D(14,16,17,18) 53.2012 calculate D2E/DX2 analytically ! ! D54 D(14,16,17,19) 172.4683 calculate D2E/DX2 analytically ! ! D55 D(14,16,17,20) -66.4118 calculate D2E/DX2 analytically ! ! D56 D(21,16,17,18) -155.3275 calculate D2E/DX2 analytically ! ! D57 D(21,16,17,19) -36.0604 calculate D2E/DX2 analytically ! ! D58 D(21,16,17,20) 85.0595 calculate D2E/DX2 analytically ! ! D59 D(14,16,21,22) -78.0081 calculate D2E/DX2 analytically ! ! D60 D(14,16,21,26) 38.4234 calculate D2E/DX2 analytically ! ! D61 D(14,16,21,27) 169.1481 calculate D2E/DX2 analytically ! ! D62 D(17,16,21,22) 130.7357 calculate D2E/DX2 analytically ! ! D63 D(17,16,21,26) -112.8328 calculate D2E/DX2 analytically ! ! D64 D(17,16,21,27) 17.8919 calculate D2E/DX2 analytically ! ! D65 D(16,21,22,23) -177.5521 calculate D2E/DX2 analytically ! ! D66 D(16,21,22,24) -58.8347 calculate D2E/DX2 analytically ! ! D67 D(16,21,22,25) 62.7035 calculate D2E/DX2 analytically ! ! D68 D(26,21,22,23) 65.4453 calculate D2E/DX2 analytically ! ! D69 D(26,21,22,24) -175.8373 calculate D2E/DX2 analytically ! ! D70 D(26,21,22,25) -54.2991 calculate D2E/DX2 analytically ! ! D71 D(27,21,22,23) -67.0013 calculate D2E/DX2 analytically ! ! D72 D(27,21,22,24) 51.7161 calculate D2E/DX2 analytically ! ! D73 D(27,21,22,25) 173.2543 calculate D2E/DX2 analytically ! ! D74 D(12,28,29,30) -177.8394 calculate D2E/DX2 analytically ! ! D75 D(12,28,29,38) 2.8327 calculate D2E/DX2 analytically ! ! D76 D(33,28,29,30) -0.9917 calculate D2E/DX2 analytically ! ! D77 D(33,28,29,38) 179.6804 calculate D2E/DX2 analytically ! ! D78 D(12,28,33,32) 176.9251 calculate D2E/DX2 analytically ! ! D79 D(12,28,33,34) -2.3844 calculate D2E/DX2 analytically ! ! D80 D(29,28,33,32) 0.1631 calculate D2E/DX2 analytically ! ! D81 D(29,28,33,34) -179.1465 calculate D2E/DX2 analytically ! ! D82 D(28,29,30,31) 0.997 calculate D2E/DX2 analytically ! ! D83 D(28,29,30,37) -179.1188 calculate D2E/DX2 analytically ! ! D84 D(38,29,30,31) -179.6786 calculate D2E/DX2 analytically ! ! D85 D(38,29,30,37) 0.2055 calculate D2E/DX2 analytically ! ! D86 D(29,30,31,32) -0.1757 calculate D2E/DX2 analytically ! ! D87 D(29,30,31,36) 179.6875 calculate D2E/DX2 analytically ! ! D88 D(37,30,31,32) 179.9377 calculate D2E/DX2 analytically ! ! D89 D(37,30,31,36) -0.1991 calculate D2E/DX2 analytically ! ! D90 D(30,31,32,33) -0.6272 calculate D2E/DX2 analytically ! ! D91 D(30,31,32,35) 179.5038 calculate D2E/DX2 analytically ! ! D92 D(36,31,32,33) 179.5096 calculate D2E/DX2 analytically ! ! D93 D(36,31,32,35) -0.3594 calculate D2E/DX2 analytically ! ! D94 D(31,32,33,28) 0.6274 calculate D2E/DX2 analytically ! ! D95 D(31,32,33,34) 179.9418 calculate D2E/DX2 analytically ! ! D96 D(35,32,33,28) -179.5062 calculate D2E/DX2 analytically ! ! D97 D(35,32,33,34) -0.1918 calculate D2E/DX2 analytically ! ! D98 D(11,39,40,41) 178.9011 calculate D2E/DX2 analytically ! ! D99 D(11,39,40,59) -1.4512 calculate D2E/DX2 analytically ! ! D100 D(60,39,40,41) 0.166 calculate D2E/DX2 analytically ! ! D101 D(60,39,40,59) 179.8137 calculate D2E/DX2 analytically ! ! D102 D(39,40,41,42) -118.0466 calculate D2E/DX2 analytically ! ! D103 D(39,40,41,56) 120.4031 calculate D2E/DX2 analytically ! ! D104 D(39,40,41,58) 2.2933 calculate D2E/DX2 analytically ! ! D105 D(59,40,41,42) 62.2882 calculate D2E/DX2 analytically ! ! D106 D(59,40,41,56) -59.2621 calculate D2E/DX2 analytically ! ! D107 D(59,40,41,58) -177.372 calculate D2E/DX2 analytically ! ! D108 D(40,41,42,43) 176.8848 calculate D2E/DX2 analytically ! ! D109 D(40,41,42,54) -62.4674 calculate D2E/DX2 analytically ! ! D110 D(40,41,42,55) 53.9426 calculate D2E/DX2 analytically ! ! D111 D(56,41,42,43) -65.0234 calculate D2E/DX2 analytically ! ! D112 D(56,41,42,54) 55.6245 calculate D2E/DX2 analytically ! ! D113 D(56,41,42,55) 172.0344 calculate D2E/DX2 analytically ! ! D114 D(58,41,42,43) 57.3112 calculate D2E/DX2 analytically ! ! D115 D(58,41,42,54) 177.9591 calculate D2E/DX2 analytically ! ! D116 D(58,41,42,55) -65.631 calculate D2E/DX2 analytically ! ! D117 D(40,41,56,57) 173.4723 calculate D2E/DX2 analytically ! ! D118 D(42,41,56,57) 52.7536 calculate D2E/DX2 analytically ! ! D119 D(58,41,56,57) -69.4368 calculate D2E/DX2 analytically ! ! D120 D(41,42,43,44) -69.1875 calculate D2E/DX2 analytically ! ! D121 D(41,42,43,51) 169.1857 calculate D2E/DX2 analytically ! ! D122 D(41,42,43,53) 50.8507 calculate D2E/DX2 analytically ! ! D123 D(54,42,43,44) 169.4563 calculate D2E/DX2 analytically ! ! D124 D(54,42,43,51) 47.8296 calculate D2E/DX2 analytically ! ! D125 D(54,42,43,53) -70.5054 calculate D2E/DX2 analytically ! ! D126 D(55,42,43,44) 54.2056 calculate D2E/DX2 analytically ! ! D127 D(55,42,43,51) -67.4212 calculate D2E/DX2 analytically ! ! D128 D(55,42,43,53) 174.2439 calculate D2E/DX2 analytically ! ! D129 D(42,43,44,45) -179.7737 calculate D2E/DX2 analytically ! ! D130 D(42,43,44,49) -60.911 calculate D2E/DX2 analytically ! ! D131 D(42,43,44,50) 57.3422 calculate D2E/DX2 analytically ! ! D132 D(51,43,44,45) -60.5464 calculate D2E/DX2 analytically ! ! D133 D(51,43,44,49) 58.3163 calculate D2E/DX2 analytically ! ! D134 D(51,43,44,50) 176.5696 calculate D2E/DX2 analytically ! ! D135 D(53,43,44,45) 59.3241 calculate D2E/DX2 analytically ! ! D136 D(53,43,44,49) 178.1868 calculate D2E/DX2 analytically ! ! D137 D(53,43,44,50) -63.56 calculate D2E/DX2 analytically ! ! D138 D(42,43,51,52) -179.1213 calculate D2E/DX2 analytically ! ! D139 D(44,43,51,52) 58.0238 calculate D2E/DX2 analytically ! ! D140 D(53,43,51,52) -60.8668 calculate D2E/DX2 analytically ! ! D141 D(43,44,45,46) -161.2392 calculate D2E/DX2 analytically ! ! D142 D(43,44,45,48) 19.3797 calculate D2E/DX2 analytically ! ! D143 D(49,44,45,46) 79.0145 calculate D2E/DX2 analytically ! ! D144 D(49,44,45,48) -100.3666 calculate D2E/DX2 analytically ! ! D145 D(50,44,45,46) -36.1972 calculate D2E/DX2 analytically ! ! D146 D(50,44,45,48) 144.4216 calculate D2E/DX2 analytically ! ! D147 D(44,45,46,47) -178.0624 calculate D2E/DX2 analytically ! ! D148 D(48,45,46,47) 1.3423 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 Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 -0.164486 -3.208048 -0.403708 2 6 0 -0.274644 -4.131187 0.823640 3 1 0 0.045966 -3.619155 1.737996 4 1 0 -1.307629 -4.462922 0.963336 5 1 0 0.359987 -5.014450 0.689178 6 6 0 -0.554455 -3.951842 -1.695775 7 1 0 -0.427912 -3.316919 -2.580328 8 1 0 0.070471 -4.842851 -1.824774 9 1 0 -1.602127 -4.265822 -1.653191 10 6 0 -1.030186 -1.968505 -0.227162 11 6 0 -0.516321 -0.655178 -0.297260 12 6 0 -1.456725 0.384868 -0.084565 13 7 0 -2.737831 0.120024 0.206907 14 6 0 -3.117072 -1.161308 0.216933 15 7 0 -2.326779 -2.214393 0.005851 16 7 0 -4.462284 -1.427913 0.509080 17 6 0 -4.877302 -2.832101 0.659597 18 1 0 -4.221394 -3.302582 1.393648 19 1 0 -5.906316 -2.847935 1.012944 20 1 0 -4.801287 -3.384948 -0.282280 21 16 0 -5.680782 -0.320119 -0.049172 22 6 0 -5.574224 1.040292 1.122637 23 1 0 -6.357470 1.746481 0.836138 24 1 0 -5.759560 0.646631 2.123161 25 1 0 -4.583938 1.483723 1.036044 26 8 0 -5.337674 0.168221 -1.383484 27 8 0 -6.949917 -1.014439 0.182960 28 6 0 -1.127367 1.837786 -0.153298 29 6 0 -1.603550 2.698556 0.847461 30 6 0 -1.355928 4.068455 0.796142 31 6 0 -0.641064 4.574175 -0.283282 32 6 0 -0.168168 3.754595 -1.301761 33 6 0 -0.409536 2.385561 -1.226826 34 1 0 -0.044476 1.740235 -2.018133 35 1 0 0.378792 4.189758 -2.131149 36 9 0 -0.401423 5.899618 -0.345836 37 1 0 -1.707047 4.741444 1.571389 38 1 0 -2.164465 2.284055 1.679119 39 6 0 0.926678 -0.425632 -0.548914 40 6 0 1.744287 0.323182 0.199186 41 6 0 3.210204 0.508218 -0.082790 42 6 0 4.059239 -0.036732 1.082040 43 6 0 5.578837 0.022357 0.890068 44 6 0 6.079647 -0.956225 -0.189430 45 6 0 7.580071 -0.894581 -0.367678 46 8 0 7.980128 -1.418824 -1.543581 47 1 0 8.955331 -1.364392 -1.555920 48 8 0 8.369543 -0.441428 0.441453 49 1 0 5.826157 -1.981525 0.113562 50 1 0 5.604791 -0.786216 -1.161830 51 8 0 6.156425 -0.279776 2.147369 52 1 0 7.121201 -0.225143 2.016048 53 1 0 5.871393 1.044569 0.584629 54 1 0 3.823969 0.540220 1.983836 55 1 0 3.774681 -1.077450 1.282762 56 8 0 3.404518 1.914019 -0.272834 57 1 0 4.356427 2.081275 -0.354164 58 1 0 3.458492 -0.035332 -1.010537 59 1 0 1.368995 0.854326 1.072516 60 1 0 1.349439 -0.935801 -1.415585 61 1 0 0.879290 -2.890378 -0.488599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687345 0.0545079 0.0438114 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.5117197891 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 555 RedAO= T EigKep= 4.34D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/179463/Gau-7002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1968.75634715 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 555 NBasis= 555 NAE= 127 NBE= 127 NFC= 0 NFV= 0 NROrb= 555 NOA= 127 NOB= 127 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12543194D+02 PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 62 passes. Estimated number of processors is: 10 Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 186 vectors produced by pass 0 Test12= 5.44D-14 1.00D-09 XBig12= 3.39D+02 8.86D+00. AX will form 9 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 186 vectors produced by pass 1 Test12= 5.44D-14 1.00D-09 XBig12= 6.30D+01 9.28D-01. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 185 vectors produced by pass 2 Test12= 5.44D-14 1.00D-09 XBig12= 4.88D-01 1.04D-01. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 183 vectors produced by pass 3 Test12= 5.44D-14 1.00D-09 XBig12= 2.14D-03 4.69D-03. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 183 vectors produced by pass 4 Test12= 5.44D-14 1.00D-09 XBig12= 3.26D-06 1.42D-04. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 142 vectors produced by pass 5 Test12= 5.44D-14 1.00D-09 XBig12= 3.12D-09 6.33D-06. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 14 vectors produced by pass 6 Test12= 5.44D-14 1.00D-09 XBig12= 2.77D-12 2.03D-07. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 4 vectors produced by pass 7 Test12= 5.44D-14 1.00D-09 XBig12= 2.96D-15 4.53D-09. 1 vectors produced by pass 8 Test12= 5.44D-14 1.00D-09 XBig12= 6.48D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1084 with 186 vectors. Isotropic polarizability for W= 0.000000 298.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.11148 -24.70598 -19.22258 -19.16932 -19.15246 Alpha occ. eigenvalues -- -19.14292 -19.14118 -19.13992 -14.38086 -14.33926 Alpha occ. eigenvalues -- -14.33691 -10.34962 -10.29879 -10.27576 -10.25781 Alpha occ. eigenvalues -- -10.25588 -10.25314 -10.24830 -10.22079 -10.21959 Alpha occ. eigenvalues -- -10.21622 -10.21408 -10.20678 -10.20677 -10.20472 Alpha occ. eigenvalues -- -10.20443 -10.20351 -10.20001 -10.19982 -10.19883 Alpha occ. eigenvalues -- -10.19380 -10.18227 -10.18081 -8.13713 -6.10250 Alpha occ. eigenvalues -- -6.10105 -6.09981 -1.21777 -1.13302 -1.10850 Alpha occ. eigenvalues -- -1.04413 -1.02671 -1.02013 -1.01090 -0.99834 Alpha occ. eigenvalues -- -0.92873 -0.90550 -0.86575 -0.83268 -0.81249 Alpha occ. eigenvalues -- -0.79877 -0.78116 -0.77365 -0.76138 -0.75917 Alpha occ. eigenvalues -- -0.74096 -0.70961 -0.68881 -0.68534 -0.66578 Alpha occ. eigenvalues -- -0.65695 -0.63284 -0.63004 -0.62013 -0.59229 Alpha occ. eigenvalues -- -0.58570 -0.57926 -0.56801 -0.54573 -0.53738 Alpha occ. eigenvalues -- -0.53478 -0.53119 -0.52392 -0.51601 -0.50129 Alpha occ. eigenvalues -- -0.49637 -0.48924 -0.48440 -0.48328 -0.47772 Alpha occ. eigenvalues -- -0.47174 -0.46623 -0.46111 -0.45932 -0.45560 Alpha occ. eigenvalues -- -0.45233 -0.44840 -0.44601 -0.43884 -0.43512 Alpha occ. eigenvalues -- -0.43251 -0.42614 -0.42354 -0.42097 -0.42035 Alpha occ. eigenvalues -- -0.40761 -0.40251 -0.39985 -0.39643 -0.39388 Alpha occ. eigenvalues -- -0.38866 -0.38341 -0.37690 -0.37085 -0.36622 Alpha occ. eigenvalues -- -0.35353 -0.35239 -0.34941 -0.34832 -0.34518 Alpha occ. eigenvalues -- -0.34309 -0.34181 -0.33341 -0.32175 -0.31476 Alpha occ. eigenvalues -- -0.31074 -0.30825 -0.30359 -0.30037 -0.29591 Alpha occ. eigenvalues -- -0.28417 -0.27649 -0.27459 -0.26069 -0.25350 Alpha occ. eigenvalues -- -0.24645 -0.22589 Alpha virt. eigenvalues -- -0.05170 -0.03724 -0.01769 -0.01228 0.00629 Alpha virt. eigenvalues -- 0.01400 0.05161 0.05418 0.05910 0.07747 Alpha virt. eigenvalues -- 0.07980 0.08774 0.09311 0.09754 0.10155 Alpha virt. eigenvalues -- 0.10632 0.11290 0.11434 0.12294 0.12712 Alpha virt. eigenvalues -- 0.13172 0.13566 0.13867 0.14218 0.14758 Alpha virt. eigenvalues -- 0.15041 0.15243 0.15329 0.15786 0.16306 Alpha virt. eigenvalues -- 0.16814 0.17268 0.17515 0.17725 0.17982 Alpha virt. eigenvalues -- 0.18177 0.18604 0.18956 0.19212 0.19795 Alpha virt. eigenvalues -- 0.20279 0.20723 0.21062 0.21481 0.22019 Alpha virt. eigenvalues -- 0.22901 0.23505 0.24301 0.25019 0.25207 Alpha virt. eigenvalues -- 0.25671 0.26359 0.26648 0.27890 0.29543 Alpha virt. eigenvalues -- 0.30523 0.31127 0.31694 0.32265 0.33362 Alpha virt. eigenvalues -- 0.34282 0.35090 0.35521 0.36088 0.37502 Alpha virt. eigenvalues -- 0.38162 0.39677 0.41082 0.41428 0.43923 Alpha virt. eigenvalues -- 0.47662 0.47896 0.48153 0.48654 0.49422 Alpha virt. eigenvalues -- 0.49826 0.50395 0.50993 0.51037 0.51567 Alpha virt. eigenvalues -- 0.51765 0.52587 0.52834 0.53444 0.53701 Alpha virt. eigenvalues -- 0.53764 0.54530 0.54862 0.55269 0.55667 Alpha virt. eigenvalues -- 0.56184 0.57414 0.57553 0.57923 0.58422 Alpha virt. eigenvalues -- 0.58957 0.59588 0.59740 0.60047 0.60523 Alpha virt. eigenvalues -- 0.60864 0.61070 0.61641 0.63301 0.63765 Alpha virt. eigenvalues -- 0.64489 0.64697 0.64919 0.65682 0.66230 Alpha virt. eigenvalues -- 0.66675 0.66940 0.67238 0.68077 0.69562 Alpha virt. eigenvalues -- 0.69759 0.70623 0.71792 0.72157 0.72529 Alpha virt. eigenvalues -- 0.73729 0.74501 0.75283 0.75403 0.76129 Alpha virt. eigenvalues -- 0.77650 0.78505 0.78684 0.78927 0.79796 Alpha virt. eigenvalues -- 0.80174 0.80853 0.81296 0.81483 0.82185 Alpha virt. eigenvalues -- 0.82547 0.83249 0.83602 0.83723 0.84227 Alpha virt. eigenvalues -- 0.84941 0.85071 0.85547 0.86150 0.86819 Alpha virt. eigenvalues -- 0.86940 0.87200 0.87623 0.87742 0.88054 Alpha virt. eigenvalues -- 0.88323 0.89120 0.89274 0.89692 0.90100 Alpha virt. eigenvalues -- 0.90224 0.90538 0.91142 0.91670 0.92034 Alpha virt. eigenvalues -- 0.92949 0.93415 0.93973 0.94658 0.94924 Alpha virt. eigenvalues -- 0.95448 0.95881 0.96798 0.97053 0.97684 Alpha virt. eigenvalues -- 0.98048 0.98294 0.98893 0.99493 1.00048 Alpha virt. eigenvalues -- 1.00885 1.01899 1.02163 1.02987 1.03470 Alpha virt. eigenvalues -- 1.04051 1.04341 1.05208 1.06616 1.06688 Alpha virt. eigenvalues -- 1.07033 1.07572 1.08546 1.09390 1.10252 Alpha virt. eigenvalues -- 1.11461 1.11878 1.12136 1.14097 1.14849 Alpha virt. eigenvalues -- 1.16214 1.16569 1.17949 1.18406 1.18908 Alpha virt. eigenvalues -- 1.20007 1.20766 1.21800 1.22684 1.23231 Alpha virt. eigenvalues -- 1.23744 1.25792 1.26470 1.26612 1.27635 Alpha virt. eigenvalues -- 1.28943 1.30387 1.33349 1.34243 1.35322 Alpha virt. eigenvalues -- 1.35820 1.37210 1.37616 1.38254 1.39741 Alpha virt. eigenvalues -- 1.40125 1.40684 1.41498 1.43040 1.43343 Alpha virt. eigenvalues -- 1.44831 1.45021 1.45897 1.46225 1.46939 Alpha virt. eigenvalues -- 1.48415 1.49418 1.49938 1.50140 1.50760 Alpha virt. eigenvalues -- 1.51621 1.53313 1.55030 1.55863 1.56896 Alpha virt. eigenvalues -- 1.57716 1.58802 1.60269 1.61399 1.62254 Alpha virt. eigenvalues -- 1.64091 1.65847 1.67336 1.68086 1.68831 Alpha virt. eigenvalues -- 1.69382 1.71134 1.71884 1.72032 1.72388 Alpha virt. eigenvalues -- 1.74294 1.75745 1.75971 1.76459 1.77535 Alpha virt. eigenvalues -- 1.77624 1.78322 1.78813 1.79123 1.79629 Alpha virt. eigenvalues -- 1.79845 1.80249 1.80949 1.81636 1.82427 Alpha virt. eigenvalues -- 1.82938 1.83474 1.84659 1.85484 1.85773 Alpha virt. eigenvalues -- 1.86580 1.87133 1.87680 1.88878 1.89499 Alpha virt. eigenvalues -- 1.89809 1.90580 1.91103 1.91892 1.92352 Alpha virt. eigenvalues -- 1.92623 1.94535 1.95614 1.95863 1.96432 Alpha virt. eigenvalues -- 1.97326 1.97991 1.98537 1.99113 1.99993 Alpha virt. eigenvalues -- 2.01021 2.01891 2.03019 2.03845 2.04360 Alpha virt. eigenvalues -- 2.04847 2.05302 2.05828 2.06969 2.07359 Alpha virt. eigenvalues -- 2.07992 2.08674 2.10713 2.11541 2.12352 Alpha virt. eigenvalues -- 2.13179 2.14257 2.14531 2.15689 2.15909 Alpha virt. eigenvalues -- 2.16755 2.18349 2.19347 2.20148 2.21211 Alpha virt. eigenvalues -- 2.21271 2.22210 2.23711 2.24604 2.24938 Alpha virt. eigenvalues -- 2.25438 2.26151 2.26874 2.27671 2.28812 Alpha virt. eigenvalues -- 2.29510 2.29826 2.30548 2.31113 2.32468 Alpha virt. eigenvalues -- 2.34019 2.34085 2.34678 2.35198 2.36836 Alpha virt. eigenvalues -- 2.38642 2.40414 2.41204 2.42439 2.43268 Alpha virt. eigenvalues -- 2.44588 2.45985 2.47296 2.48096 2.48903 Alpha virt. eigenvalues -- 2.49759 2.51043 2.51928 2.53129 2.53863 Alpha virt. eigenvalues -- 2.55225 2.56505 2.56660 2.59002 2.59320 Alpha virt. eigenvalues -- 2.62814 2.63068 2.64213 2.64800 2.66693 Alpha virt. eigenvalues -- 2.67012 2.69380 2.70589 2.72507 2.72822 Alpha virt. eigenvalues -- 2.73662 2.74478 2.75052 2.76025 2.77163 Alpha virt. eigenvalues -- 2.81586 2.81921 2.82444 2.85006 2.85591 Alpha virt. eigenvalues -- 2.86321 2.88817 2.90517 2.91899 2.94602 Alpha virt. eigenvalues -- 2.99747 3.00239 3.05768 3.07313 3.08621 Alpha virt. eigenvalues -- 3.10508 3.17673 3.30040 3.38207 3.47797 Alpha virt. eigenvalues -- 3.77735 3.81012 3.81262 3.83785 3.96997 Alpha virt. eigenvalues -- 3.98762 4.07810 4.08905 4.10872 4.12531 Alpha virt. eigenvalues -- 4.13377 4.14342 4.15247 4.18014 4.20585 Alpha virt. eigenvalues -- 4.23707 4.24870 4.27967 4.28362 4.29272 Alpha virt. eigenvalues -- 4.32145 4.35913 4.36601 4.40246 4.41505 Alpha virt. eigenvalues -- 4.43505 4.50116 4.54033 4.57342 4.61688 Alpha virt. eigenvalues -- 4.63093 4.74610 5.30987 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.133132 2 C -0.444203 3 H 0.145834 4 H 0.167418 5 H 0.142836 6 C -0.445138 7 H 0.144763 8 H 0.144695 9 H 0.169844 10 C 0.283742 11 C 0.054846 12 C 0.191702 13 N -0.533846 14 C 0.688288 15 N -0.534071 16 N -0.663731 17 C -0.303160 18 H 0.174165 19 H 0.200636 20 H 0.174277 21 S 1.231319 22 C -0.639094 23 H 0.210839 24 H 0.200743 25 H 0.239763 26 O -0.506717 27 O -0.535776 28 C 0.090310 29 C -0.153225 30 C -0.204168 31 C 0.386885 32 C -0.194578 33 C -0.134984 34 H 0.146348 35 H 0.151202 36 F -0.294763 37 H 0.148353 38 H 0.144391 39 C -0.238538 40 C -0.049068 41 C 0.077174 42 C -0.292144 43 C 0.141758 44 C -0.378407 45 C 0.593454 46 O -0.557826 47 H 0.415987 48 O -0.477803 49 H 0.194641 50 H 0.175194 51 O -0.646962 52 H 0.417807 53 H 0.100826 54 H 0.167638 55 H 0.145336 56 O -0.628577 57 H 0.393047 58 H 0.113598 59 H 0.147730 60 H 0.142622 61 H 0.129900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003233 2 C 0.011884 6 C 0.014163 10 C 0.283742 11 C 0.054846 12 C 0.191702 13 N -0.533846 14 C 0.688288 15 N -0.534071 16 N -0.663731 17 C 0.245919 21 S 1.231319 22 C 0.012251 26 O -0.506717 27 O -0.535776 28 C 0.090310 29 C -0.008834 30 C -0.055815 31 C 0.386885 32 C -0.043375 33 C 0.011364 36 F -0.294763 39 C -0.095917 40 C 0.098662 41 C 0.190772 42 C 0.020831 43 C 0.242585 44 C -0.008572 45 C 0.593454 46 O -0.141839 48 O -0.477803 51 O -0.229155 56 O -0.235530 APT charges: 1 1 C 0.064738 2 C 0.045389 3 H -0.015943 4 H 0.011891 5 H -0.038409 6 C 0.052383 7 H -0.015874 8 H -0.039908 9 H 0.010052 10 C 0.584945 11 C -0.392042 12 C 0.711975 13 N -0.760706 14 C 1.075945 15 N -0.773486 16 N -1.202741 17 C 0.281781 18 H 0.002317 19 H 0.051236 20 H -0.022690 21 S 2.078466 22 C -0.181176 23 H 0.032712 24 H 0.027893 25 H 0.086265 26 O -0.753118 27 O -0.830157 28 C -0.151088 29 C 0.048310 30 C -0.134070 31 C 0.660348 32 C -0.125964 33 C 0.046969 34 H 0.045739 35 H 0.045121 36 F -0.606479 37 H 0.041212 38 H 0.045126 39 C 0.081814 40 C -0.082662 41 C 0.596818 42 C -0.038327 43 C 0.572976 44 C -0.113567 45 C 1.128847 46 O -0.709594 47 H 0.288750 48 O -0.751113 49 H 0.018488 50 H 0.013090 51 O -0.692086 52 H 0.342625 53 H -0.107977 54 H -0.013222 55 H -0.014844 56 O -0.606293 57 H 0.214336 58 H -0.092959 59 H 0.023236 60 H -0.007187 61 H -0.058113 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006625 2 C 0.002928 6 C 0.006652 10 C 0.584945 11 C -0.392042 12 C 0.711975 13 N -0.760706 14 C 1.075945 15 N -0.773486 16 N -1.202741 17 C 0.312644 21 S 2.078466 22 C -0.034306 26 O -0.753118 27 O -0.830157 28 C -0.151088 29 C 0.093437 30 C -0.092859 31 C 0.660348 32 C -0.080844 33 C 0.092707 36 F -0.606479 39 C 0.074627 40 C -0.059426 41 C 0.503859 42 C -0.066393 43 C 0.464999 44 C -0.081989 45 C 1.128847 46 O -0.420843 48 O -0.751113 51 O -0.349462 56 O -0.391957 Electronic spatial extent (au): = 22980.9901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9985 Y= -1.8239 Z= 0.2007 Tot= 6.2729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.9545 YY= -197.8257 ZZ= -199.5917 XY= -12.8275 XZ= -36.8428 YZ= 4.1651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8305 YY= 3.2982 ZZ= 1.5323 XY= -12.8275 XZ= -36.8428 YZ= 4.1651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 477.6181 YYY= -47.3751 ZZZ= -7.9499 XYY= 4.6384 XXY= 15.4061 XXZ= -55.9112 XZZ= -2.3183 YZZ= 24.2809 YYZ= 8.9151 XYZ= -6.8727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20694.6246 YYYY= -6836.0136 ZZZZ= -1159.1291 XXXY= -965.7558 XXXZ= -1675.0834 YYYX= -1.1668 YYYZ= 31.4509 ZZZX= -98.5674 ZZZY= -16.1713 XXYY= -4301.1872 XXZZ= -3758.7876 YYZZ= -1230.8371 XXYZ= 131.4440 YYXZ= -61.8145 ZZXY= 12.3344 N-N= 3.612511719789D+03 E-N=-1.183358602481D+04 KE= 1.953038994122D+03 Exact polarizability: 358.774 15.940 326.532 -24.430 10.447 211.222 Approx polarizability: 460.805 38.473 490.316 -44.418 18.731 362.824 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -3.8971 -0.0033 -0.0020 -0.0014 2.4462 6.7856 Low frequencies --- 12.7758 14.1126 16.3134 Diagonal vibrational polarizability: 140.1987524 203.4291781 139.2067561 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 -- 12.6640 13.8119 16.1390 Red. masses -- 6.0127 3.2571 6.7106 Frc consts -- 0.0006 0.0004 0.0010 IR Inten -- 0.1788 0.3930 0.4621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.04 0.01 0.00 0.03 0.00 0.02 -0.18 2 6 -0.19 -0.14 -0.03 -0.16 -0.14 -0.09 0.05 -0.01 -0.19 3 1 -0.25 -0.20 0.03 -0.29 -0.25 0.01 0.08 -0.03 -0.19 4 1 -0.21 -0.12 -0.13 -0.18 -0.15 -0.27 0.05 -0.02 -0.16 5 1 -0.20 -0.14 -0.03 -0.15 -0.13 -0.11 0.04 -0.01 -0.24 6 6 0.00 0.02 -0.04 0.16 0.15 -0.11 -0.05 0.05 -0.18 7 1 0.08 0.07 0.01 0.28 0.25 -0.02 -0.09 0.07 -0.17 8 1 -0.02 0.01 -0.05 0.16 0.15 -0.13 -0.06 0.05 -0.22 9 1 -0.01 0.05 -0.13 0.15 0.16 -0.28 -0.05 0.05 -0.14 10 6 -0.05 -0.05 0.03 0.01 -0.01 0.04 0.01 0.01 -0.11 11 6 -0.02 -0.06 0.02 0.01 0.00 0.03 0.01 0.01 -0.09 12 6 0.00 -0.04 0.01 0.00 0.00 0.02 0.01 0.01 -0.06 13 7 -0.01 -0.01 0.01 0.00 0.00 0.02 0.02 0.00 -0.02 14 6 -0.04 0.00 0.02 0.00 0.00 0.02 0.02 0.00 -0.02 15 7 -0.06 -0.02 0.03 0.00 0.00 0.03 0.01 0.01 -0.08 16 7 -0.04 0.03 0.01 0.00 0.00 0.01 0.04 -0.01 0.04 17 6 -0.07 0.04 0.02 0.00 0.00 0.02 0.05 -0.02 0.04 18 1 -0.09 0.03 0.03 0.00 0.00 0.03 0.09 -0.03 0.00 19 1 -0.07 0.06 0.02 0.00 0.00 0.01 0.07 -0.03 0.09 20 1 -0.08 0.03 0.03 0.01 -0.01 0.02 0.01 0.00 0.03 21 16 -0.02 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.14 22 6 0.01 0.06 -0.01 0.00 0.00 0.00 0.07 -0.03 0.16 23 1 0.03 0.07 -0.01 0.00 0.00 0.00 0.04 -0.03 0.23 24 1 0.00 0.07 0.00 -0.01 0.00 0.00 0.14 -0.05 0.17 25 1 0.02 0.03 -0.01 0.00 0.00 0.01 0.06 -0.02 0.11 26 8 0.00 0.03 0.00 0.01 -0.01 0.01 -0.08 0.03 0.13 27 8 -0.03 0.08 0.01 0.00 0.00 0.00 0.02 -0.01 0.21 28 6 0.03 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 -0.07 29 6 0.06 -0.03 0.00 0.01 0.00 0.02 0.01 0.02 -0.07 30 6 0.09 -0.04 -0.01 0.00 0.00 0.01 0.01 0.02 -0.08 31 6 0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.02 0.01 -0.10 32 6 0.06 -0.08 -0.02 -0.01 0.00 0.00 -0.03 0.00 -0.10 33 6 0.03 -0.07 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.09 34 1 0.00 -0.08 -0.01 -0.02 -0.01 0.01 -0.04 0.00 -0.09 35 1 0.06 -0.09 -0.03 -0.02 0.00 0.00 -0.05 0.00 -0.12 36 9 0.12 -0.07 -0.03 -0.01 0.00 0.00 -0.03 0.01 -0.12 37 1 0.11 -0.02 -0.01 0.01 0.00 0.01 0.02 0.02 -0.08 38 1 0.05 -0.01 0.01 0.02 0.00 0.02 0.03 0.02 -0.05 39 6 -0.02 -0.09 0.02 0.00 -0.01 0.02 0.01 0.02 -0.08 40 6 -0.01 -0.08 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.05 41 6 -0.01 -0.08 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.01 42 6 -0.01 -0.07 -0.01 0.01 0.07 0.00 -0.04 -0.03 0.01 43 6 -0.01 0.01 0.02 0.00 0.05 -0.02 -0.03 -0.03 0.06 44 6 0.06 0.10 -0.03 -0.01 -0.03 0.04 0.01 0.00 0.05 45 6 0.06 0.19 -0.01 -0.01 -0.05 0.02 0.01 0.00 0.12 46 8 0.10 0.28 -0.04 -0.03 -0.13 0.06 0.06 0.03 0.12 47 1 0.10 0.33 -0.02 -0.03 -0.14 0.04 0.06 0.02 0.16 48 8 0.02 0.17 0.03 0.00 0.00 -0.01 -0.02 -0.03 0.16 49 1 0.10 0.07 -0.10 -0.02 0.00 0.11 -0.01 -0.01 0.01 50 1 0.06 0.14 -0.03 -0.02 -0.08 0.03 0.05 0.03 0.04 51 8 -0.01 -0.05 0.01 0.01 0.12 0.00 -0.08 -0.07 0.08 52 1 -0.01 0.01 0.03 0.01 0.11 -0.02 -0.07 -0.07 0.12 53 1 -0.05 0.04 0.09 0.01 0.03 -0.09 -0.02 -0.02 0.11 54 1 -0.04 -0.10 0.01 0.02 0.13 -0.04 -0.07 -0.05 0.01 55 1 0.04 -0.08 -0.04 0.00 0.09 0.06 -0.05 -0.03 -0.03 56 8 -0.02 -0.08 -0.02 0.00 0.01 -0.10 0.02 0.00 0.03 57 1 -0.03 -0.08 -0.05 0.01 0.00 -0.09 0.02 0.00 0.05 58 1 -0.02 -0.09 0.00 0.00 -0.03 0.00 0.02 0.02 -0.01 59 1 -0.01 -0.06 -0.01 0.01 0.07 -0.04 -0.02 -0.02 -0.04 60 1 -0.03 -0.11 0.03 0.01 -0.05 0.05 0.02 0.04 -0.09 61 1 -0.06 -0.09 0.13 0.02 -0.01 0.20 0.00 0.01 -0.21 4 5 6 A A A Frequencies -- 18.9608 33.7249 36.7062 Red. masses -- 5.4851 6.4608 6.0540 Frc consts -- 0.0012 0.0043 0.0048 IR Inten -- 0.8607 0.5615 1.2070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.07 0.00 0.02 0.03 0.02 -0.03 0.07 2 6 0.07 0.05 0.01 -0.01 0.02 0.03 -0.03 -0.01 0.08 3 1 0.17 0.11 -0.06 -0.01 0.03 0.03 -0.06 0.01 0.09 4 1 0.08 0.07 0.14 -0.01 0.03 0.03 -0.04 -0.01 0.05 5 1 0.05 0.03 0.01 -0.01 0.02 0.04 -0.03 -0.01 0.12 6 6 -0.17 -0.14 0.02 0.00 0.02 0.03 0.06 -0.05 0.07 7 1 -0.26 -0.20 -0.04 0.00 0.01 0.03 0.10 -0.07 0.06 8 1 -0.18 -0.15 0.03 0.00 0.01 0.04 0.07 -0.05 0.11 9 1 -0.17 -0.13 0.15 0.00 0.02 0.03 0.06 -0.05 0.04 10 6 -0.03 -0.03 -0.07 0.00 0.02 0.02 0.01 -0.03 0.02 11 6 -0.01 -0.04 -0.05 -0.01 0.02 -0.02 0.02 -0.03 0.03 12 6 0.00 -0.03 -0.02 0.00 0.02 0.00 0.02 -0.03 0.02 13 7 0.00 -0.02 -0.01 0.00 0.02 0.03 0.01 -0.02 0.00 14 6 -0.01 -0.01 -0.03 0.01 0.02 0.05 0.00 -0.02 -0.04 15 7 -0.03 -0.02 -0.05 0.01 0.02 0.06 0.00 -0.02 -0.02 16 7 -0.01 0.00 -0.02 0.01 0.03 0.07 -0.01 -0.02 -0.11 17 6 -0.03 0.00 -0.04 0.02 0.03 0.14 -0.05 -0.02 -0.23 18 1 -0.03 -0.02 -0.06 0.03 0.07 0.15 -0.11 -0.09 -0.23 19 1 -0.03 0.01 -0.03 0.02 0.04 0.15 -0.07 -0.02 -0.29 20 1 -0.05 0.02 -0.05 0.01 -0.01 0.16 -0.01 0.06 -0.27 21 16 -0.01 0.02 0.02 0.01 -0.03 -0.03 0.02 0.09 0.02 22 6 0.03 0.00 0.04 -0.04 0.05 -0.11 0.07 -0.05 0.18 23 1 0.03 0.02 0.06 -0.04 0.03 -0.18 0.08 0.00 0.28 24 1 0.04 -0.01 0.03 -0.07 0.11 -0.09 0.09 -0.16 0.14 25 1 0.03 -0.01 0.03 -0.04 0.05 -0.10 0.08 -0.06 0.21 26 8 -0.02 0.04 0.02 0.04 -0.11 -0.05 0.02 0.23 0.08 27 8 -0.01 0.04 0.02 0.01 -0.03 -0.02 0.00 0.10 -0.04 28 6 0.02 -0.03 0.01 -0.02 0.03 0.02 0.00 -0.02 0.03 29 6 0.05 -0.05 0.04 0.00 0.00 0.05 -0.05 -0.03 0.01 30 6 0.08 -0.05 0.07 -0.03 0.00 0.08 -0.12 -0.01 -0.01 31 6 0.07 -0.04 0.07 -0.06 0.04 0.07 -0.14 0.00 -0.02 32 6 0.03 -0.02 0.04 -0.07 0.07 0.04 -0.08 0.01 0.00 33 6 0.00 -0.01 0.01 -0.05 0.06 0.01 -0.01 -0.01 0.03 34 1 -0.02 0.00 -0.02 -0.06 0.08 -0.01 0.03 0.00 0.04 35 1 0.02 -0.01 0.04 -0.10 0.09 0.03 -0.10 0.02 0.00 36 9 0.09 -0.04 0.11 -0.09 0.04 0.09 -0.23 0.02 -0.06 37 1 0.11 -0.07 0.10 -0.02 -0.02 0.10 -0.16 -0.02 -0.03 38 1 0.06 -0.06 0.04 0.02 -0.03 0.05 -0.03 -0.04 0.01 39 6 -0.01 -0.04 -0.05 -0.02 0.01 -0.08 0.02 -0.04 0.02 40 6 -0.01 -0.03 -0.07 0.02 0.04 -0.15 0.03 -0.02 -0.01 41 6 -0.01 -0.02 -0.08 0.03 -0.04 -0.17 0.03 -0.05 -0.03 42 6 -0.01 0.09 -0.03 -0.02 -0.03 -0.12 0.03 -0.02 -0.02 43 6 -0.01 0.10 -0.03 -0.01 -0.04 -0.03 0.03 -0.02 -0.01 44 6 0.01 0.01 0.07 0.05 0.02 -0.06 0.05 -0.01 -0.01 45 6 0.01 0.02 0.07 0.07 -0.01 0.07 0.06 0.00 0.01 46 8 0.03 -0.11 0.13 0.15 0.08 0.06 0.08 0.00 0.02 47 1 0.03 -0.09 0.13 0.15 0.05 0.14 0.08 0.01 0.03 48 8 0.00 0.12 0.02 0.01 -0.11 0.17 0.04 0.00 0.02 49 1 0.03 0.03 0.16 -0.01 0.00 -0.15 0.05 -0.01 -0.03 50 1 0.01 -0.10 0.05 0.13 0.10 -0.09 0.07 0.00 -0.02 51 8 -0.01 0.24 0.00 -0.10 -0.13 -0.01 0.02 -0.02 -0.01 52 1 -0.01 0.24 0.00 -0.09 -0.14 0.06 0.02 -0.01 0.00 53 1 -0.03 0.08 -0.13 0.02 -0.02 0.05 0.03 -0.01 0.00 54 1 -0.02 0.16 -0.08 -0.07 -0.02 -0.14 0.03 -0.01 -0.03 55 1 0.01 0.10 0.05 -0.04 -0.02 -0.13 0.04 -0.02 -0.01 56 8 -0.04 -0.03 -0.19 0.11 -0.07 -0.25 0.05 -0.06 -0.09 57 1 -0.04 -0.02 -0.17 0.11 -0.13 -0.28 0.06 -0.08 -0.11 58 1 0.00 -0.09 -0.03 0.00 -0.12 -0.13 0.02 -0.09 -0.02 59 1 -0.01 -0.01 -0.08 0.05 0.11 -0.18 0.05 0.02 -0.03 60 1 -0.01 -0.06 -0.04 -0.04 -0.06 -0.05 0.01 -0.07 0.04 61 1 -0.05 -0.05 -0.20 0.00 0.02 0.03 0.02 -0.03 0.11 7 8 9 A A A Frequencies -- 38.3432 46.6501 48.2880 Red. masses -- 5.3951 5.9785 5.7169 Frc consts -- 0.0047 0.0077 0.0079 IR Inten -- 0.0413 0.4196 0.0737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 0.04 0.05 0.10 -0.01 0.00 0.00 2 6 0.01 -0.02 -0.10 -0.04 0.06 0.10 -0.01 0.01 0.00 3 1 0.07 -0.03 -0.11 -0.14 0.08 0.12 -0.02 0.01 0.00 4 1 0.01 0.00 -0.04 -0.05 0.03 0.01 -0.02 0.01 -0.01 5 1 -0.01 -0.03 -0.15 0.00 0.08 0.16 -0.02 0.00 0.01 6 6 -0.13 0.02 -0.08 0.17 0.03 0.07 0.00 -0.01 0.00 7 1 -0.18 0.03 -0.08 0.23 0.02 0.08 0.01 -0.01 -0.01 8 1 -0.15 0.02 -0.13 0.20 0.04 0.13 0.00 -0.01 0.00 9 1 -0.14 0.04 -0.02 0.17 0.01 -0.02 0.00 0.00 -0.01 10 6 -0.02 0.01 -0.02 0.00 0.04 0.01 0.00 0.00 -0.01 11 6 -0.01 0.00 0.01 -0.03 0.04 -0.04 0.00 0.00 -0.01 12 6 0.01 0.01 0.03 -0.05 0.03 -0.09 0.00 0.01 -0.03 13 7 0.01 0.02 0.04 -0.05 0.02 -0.11 -0.01 0.01 -0.05 14 6 0.00 0.02 0.04 -0.03 0.01 -0.07 -0.01 0.01 -0.03 15 7 -0.02 0.02 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.02 16 7 0.00 0.04 0.07 -0.02 -0.02 -0.07 0.00 0.00 -0.02 17 6 0.00 0.05 0.12 0.02 -0.03 -0.05 0.01 0.00 0.00 18 1 0.02 0.06 0.11 0.03 -0.01 -0.04 0.02 0.01 0.00 19 1 0.01 0.06 0.15 0.02 -0.06 -0.06 0.02 0.00 0.02 20 1 -0.04 0.02 0.13 0.05 -0.04 -0.04 0.00 -0.01 0.01 21 16 0.00 0.01 -0.01 -0.07 -0.04 0.03 -0.03 -0.01 0.02 22 6 -0.03 0.07 -0.09 -0.03 -0.06 0.06 0.01 0.00 0.01 23 1 -0.02 0.05 -0.14 -0.07 -0.08 0.13 -0.02 -0.02 0.04 24 1 -0.05 0.12 -0.07 0.05 -0.09 0.06 0.05 0.00 0.02 25 1 -0.03 0.07 -0.09 -0.05 -0.03 0.00 -0.01 0.01 -0.04 26 8 0.03 -0.06 -0.03 -0.17 0.00 0.02 -0.07 -0.01 0.01 27 8 0.00 0.01 -0.01 -0.04 -0.07 0.10 -0.01 -0.01 0.07 28 6 0.01 0.01 0.03 -0.04 0.03 -0.07 0.00 0.01 -0.02 29 6 -0.11 0.03 -0.04 -0.12 0.03 -0.10 -0.14 0.02 -0.10 30 6 -0.17 0.03 -0.05 -0.07 0.03 -0.05 -0.15 0.02 -0.08 31 6 -0.09 0.03 -0.01 0.07 0.02 0.04 0.01 0.01 0.02 32 6 0.04 0.02 0.07 0.13 0.03 0.06 0.16 0.00 0.09 33 6 0.09 0.01 0.08 0.08 0.04 0.01 0.15 0.00 0.07 34 1 0.19 0.00 0.13 0.13 0.04 0.03 0.26 0.00 0.13 35 1 0.10 0.01 0.10 0.23 0.03 0.13 0.28 -0.01 0.17 36 9 -0.15 0.04 -0.03 0.13 0.01 0.10 0.02 0.01 0.04 37 1 -0.26 0.04 -0.11 -0.12 0.02 -0.07 -0.26 0.03 -0.14 38 1 -0.17 0.03 -0.08 -0.21 0.03 -0.16 -0.26 0.03 -0.17 39 6 0.00 -0.02 0.00 -0.02 0.04 -0.04 0.01 -0.02 0.01 40 6 0.03 -0.12 0.07 0.00 -0.01 -0.02 0.02 -0.05 0.03 41 6 0.03 -0.10 0.04 0.00 -0.03 -0.03 0.02 -0.05 0.01 42 6 0.06 -0.09 0.02 0.00 -0.07 -0.05 0.04 0.06 0.04 43 6 0.06 -0.03 -0.01 0.00 -0.04 -0.02 0.03 0.04 0.01 44 6 0.08 -0.04 0.01 0.03 0.02 -0.06 0.01 -0.06 0.08 45 6 0.08 0.02 -0.01 0.04 0.03 0.00 0.00 -0.05 0.01 46 8 0.09 -0.12 0.06 0.10 -0.13 0.09 -0.07 0.22 -0.13 47 1 0.09 -0.06 0.03 0.10 -0.11 0.12 -0.07 0.20 -0.16 48 8 0.06 0.18 -0.09 0.00 0.16 -0.04 0.05 -0.25 0.08 49 1 0.13 -0.04 0.04 0.02 0.00 -0.14 0.04 -0.03 0.22 50 1 0.06 -0.09 0.02 0.07 0.08 -0.07 -0.05 -0.17 0.09 51 8 0.10 0.03 -0.01 -0.02 -0.10 -0.03 0.05 0.16 0.03 52 1 0.09 0.11 -0.02 -0.02 -0.01 0.01 0.06 0.03 -0.02 53 1 0.01 -0.03 -0.04 -0.01 -0.02 0.04 0.03 0.01 -0.09 54 1 0.06 -0.10 0.03 -0.02 -0.11 -0.02 0.05 0.14 -0.01 55 1 0.10 -0.10 0.02 0.00 -0.08 -0.09 0.04 0.08 0.15 56 8 0.00 -0.09 0.04 0.02 -0.03 0.00 0.00 -0.06 -0.12 57 1 -0.01 -0.08 0.03 0.02 -0.04 -0.02 0.00 -0.05 -0.09 58 1 0.02 -0.09 0.03 -0.01 -0.01 -0.04 0.02 -0.12 0.05 59 1 0.05 -0.19 0.12 0.02 -0.03 0.00 0.03 -0.06 0.03 60 1 -0.03 0.05 -0.05 -0.04 0.06 -0.07 0.00 0.00 0.00 61 1 -0.05 -0.01 -0.15 0.04 0.08 0.18 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 59.7407 69.0050 75.1434 Red. masses -- 5.5572 4.2903 5.8871 Frc consts -- 0.0117 0.0120 0.0196 IR Inten -- 2.6430 0.5429 1.5219 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.04 0.00 -0.05 -0.02 0.03 0.01 -0.01 2 6 -0.04 -0.03 0.04 0.01 -0.06 -0.02 0.03 0.02 0.00 3 1 -0.09 -0.02 0.05 0.03 -0.07 -0.02 0.02 0.03 0.00 4 1 -0.05 -0.03 0.00 0.00 -0.04 0.00 0.03 0.02 0.00 5 1 -0.04 -0.04 0.09 -0.01 -0.07 -0.04 0.03 0.02 0.01 6 6 0.07 -0.07 0.03 -0.04 -0.04 -0.01 0.04 0.00 0.00 7 1 0.12 -0.09 0.02 -0.05 -0.04 -0.01 0.04 -0.01 -0.01 8 1 0.08 -0.08 0.07 -0.06 -0.05 -0.03 0.04 0.00 0.01 9 1 0.07 -0.06 -0.01 -0.04 -0.03 0.01 0.04 0.00 -0.01 10 6 0.02 -0.04 -0.02 0.01 -0.04 0.00 0.03 0.01 -0.02 11 6 0.03 -0.05 -0.05 0.02 -0.04 0.00 0.02 0.01 -0.03 12 6 0.04 -0.04 -0.08 0.03 -0.03 0.01 0.02 0.01 -0.02 13 7 0.03 -0.02 -0.11 0.04 -0.03 0.02 0.03 0.01 -0.01 14 6 0.02 -0.02 -0.07 0.03 -0.02 0.03 0.03 0.01 -0.01 15 7 0.01 -0.03 -0.03 0.01 -0.03 0.02 0.03 0.01 -0.01 16 7 0.02 0.02 -0.03 0.02 0.00 0.03 0.03 0.00 0.01 17 6 -0.01 0.03 0.00 -0.01 0.01 0.05 0.04 0.01 0.03 18 1 0.00 0.02 -0.01 -0.01 0.01 0.05 0.05 0.02 0.04 19 1 0.00 0.07 0.04 -0.01 0.04 0.05 0.04 0.01 0.04 20 1 -0.06 0.02 0.01 -0.02 0.00 0.05 0.04 -0.01 0.04 21 16 0.02 0.05 0.01 0.06 0.03 0.01 0.03 0.00 0.00 22 6 0.21 0.17 -0.15 0.04 0.01 0.02 0.01 -0.02 0.02 23 1 0.17 0.14 -0.13 0.06 0.02 0.02 0.01 -0.01 0.02 24 1 0.34 0.29 -0.09 0.02 0.00 0.02 0.00 -0.03 0.01 25 1 0.20 0.16 -0.34 0.05 0.00 0.05 0.01 -0.01 0.04 26 8 -0.11 -0.12 -0.09 0.11 0.04 0.02 0.05 0.01 0.01 27 8 0.01 0.14 0.23 0.04 0.04 -0.04 0.04 -0.02 -0.02 28 6 0.03 -0.03 -0.05 0.02 -0.03 0.00 0.02 0.01 -0.02 29 6 0.03 -0.09 0.00 -0.10 -0.02 -0.07 0.01 0.00 -0.01 30 6 -0.02 -0.08 0.05 -0.12 -0.01 -0.07 0.00 0.01 0.00 31 6 -0.06 -0.01 0.05 0.01 -0.02 0.01 0.00 0.02 0.01 32 6 -0.05 0.04 0.01 0.13 -0.04 0.08 0.00 0.03 0.00 33 6 0.00 0.03 -0.04 0.13 -0.04 0.07 0.01 0.03 -0.01 34 1 0.02 0.07 -0.06 0.23 -0.04 0.12 0.02 0.04 -0.02 35 1 -0.08 0.09 0.02 0.23 -0.05 0.13 0.00 0.04 0.00 36 9 -0.13 0.00 0.09 0.01 -0.02 0.02 -0.01 0.02 0.02 37 1 -0.03 -0.12 0.08 -0.22 0.00 -0.12 0.00 0.00 0.01 38 1 0.06 -0.14 -0.01 -0.19 -0.01 -0.13 0.02 -0.01 -0.01 39 6 0.04 -0.04 -0.02 0.02 -0.04 0.01 0.02 0.00 -0.01 40 6 0.00 0.00 -0.02 -0.02 0.06 -0.05 0.01 0.03 -0.03 41 6 0.00 0.03 0.02 -0.03 0.09 -0.03 0.03 -0.09 0.01 42 6 -0.01 0.00 0.01 -0.05 0.09 -0.01 -0.06 -0.01 0.11 43 6 -0.01 0.00 0.01 -0.05 0.06 0.01 -0.06 -0.09 0.13 44 6 -0.02 0.00 0.01 -0.08 0.16 -0.09 -0.10 -0.11 0.13 45 6 -0.03 0.00 -0.01 -0.07 0.03 -0.01 -0.13 0.06 -0.03 46 8 -0.04 -0.01 -0.01 -0.05 -0.06 0.04 -0.20 0.05 -0.05 47 1 -0.04 0.00 -0.02 -0.04 -0.15 0.09 -0.21 0.18 -0.16 48 8 -0.02 0.02 -0.02 -0.07 0.00 0.01 -0.11 0.21 -0.14 49 1 -0.01 0.00 0.02 -0.20 0.14 -0.27 0.03 -0.11 0.23 50 1 -0.04 -0.02 0.02 0.00 0.35 -0.10 -0.22 -0.21 0.17 51 8 -0.01 0.00 0.01 -0.09 -0.12 -0.01 -0.05 -0.11 0.12 52 1 -0.01 0.00 0.00 -0.08 -0.11 0.02 -0.06 -0.03 0.13 53 1 -0.01 0.00 0.01 0.00 0.08 0.13 -0.02 -0.10 0.13 54 1 -0.01 -0.01 0.02 -0.06 0.10 -0.02 -0.07 0.09 0.04 55 1 -0.02 0.00 -0.01 -0.06 0.10 -0.01 -0.12 0.02 0.20 56 8 -0.02 0.04 0.08 -0.04 0.09 -0.03 0.14 -0.13 -0.17 57 1 -0.02 0.06 0.10 -0.04 0.10 0.03 0.16 -0.22 -0.20 58 1 0.03 0.08 0.00 -0.01 0.09 -0.02 0.03 -0.23 0.09 59 1 -0.04 0.02 -0.05 -0.06 0.12 -0.10 0.00 0.11 -0.09 60 1 0.07 -0.07 0.01 0.05 -0.10 0.06 0.04 -0.07 0.05 61 1 0.02 -0.06 0.08 0.00 -0.07 -0.03 0.03 0.01 0.00 13 14 15 A A A Frequencies -- 77.1751 93.8822 100.9270 Red. masses -- 4.4626 4.0668 3.6797 Frc consts -- 0.0157 0.0211 0.0221 IR Inten -- 0.5438 3.0145 0.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 -0.04 -0.04 0.00 0.06 0.06 -0.01 2 6 -0.01 0.00 0.03 -0.12 0.00 0.03 0.13 0.05 -0.01 3 1 -0.07 0.02 0.04 -0.15 0.02 0.03 0.09 0.07 -0.01 4 1 -0.01 -0.02 -0.01 -0.14 0.04 -0.01 0.15 -0.03 -0.01 5 1 0.02 0.02 0.07 -0.15 -0.02 0.09 0.20 0.10 -0.01 6 6 0.10 -0.02 0.02 -0.02 -0.07 0.02 0.14 0.04 -0.02 7 1 0.13 -0.03 0.02 0.05 -0.11 0.00 0.10 0.06 -0.01 8 1 0.12 -0.01 0.06 -0.05 -0.10 0.08 0.21 0.10 -0.02 9 1 0.10 -0.04 -0.03 -0.03 -0.03 -0.01 0.16 -0.04 -0.04 10 6 0.00 -0.02 -0.02 -0.01 -0.01 -0.06 -0.01 0.01 -0.01 11 6 -0.02 -0.02 -0.10 0.02 -0.02 -0.04 -0.05 0.01 -0.06 12 6 0.00 -0.01 -0.08 0.03 0.00 -0.08 -0.05 0.00 -0.03 13 7 0.01 -0.01 -0.01 0.02 0.03 -0.11 -0.03 -0.02 0.01 14 6 0.02 -0.01 0.02 0.00 0.03 -0.09 -0.01 -0.02 0.03 15 7 0.01 -0.02 0.04 -0.02 0.02 -0.08 0.00 -0.02 0.03 16 7 0.02 0.02 0.04 0.01 0.04 -0.04 -0.01 -0.01 0.03 17 6 0.00 0.04 0.15 0.05 0.06 0.21 -0.04 0.00 0.02 18 1 -0.01 0.09 0.19 0.09 0.20 0.27 -0.06 -0.02 0.01 19 1 0.00 0.08 0.15 0.06 0.10 0.26 -0.05 0.02 0.02 20 1 -0.01 -0.04 0.19 0.02 -0.10 0.30 -0.06 0.01 0.01 21 16 0.05 0.03 0.01 -0.03 -0.01 -0.01 0.03 0.03 0.00 22 6 -0.02 -0.02 0.07 -0.10 -0.07 0.07 0.04 0.04 -0.01 23 1 0.01 0.01 0.05 -0.08 -0.04 0.08 0.05 0.04 -0.02 24 1 -0.09 -0.06 0.04 -0.13 -0.12 0.04 0.03 0.05 -0.01 25 1 -0.01 -0.03 0.15 -0.09 -0.06 0.12 0.04 0.03 -0.01 26 8 0.14 0.09 0.05 -0.04 0.08 0.03 0.07 0.00 0.00 27 8 0.04 0.02 -0.11 0.00 -0.08 -0.06 0.00 0.07 -0.01 28 6 -0.01 -0.01 -0.07 0.05 0.00 -0.05 -0.05 0.00 -0.03 29 6 -0.03 -0.03 -0.05 0.08 -0.05 0.00 -0.02 -0.01 -0.01 30 6 -0.03 -0.03 -0.01 0.05 -0.04 0.03 0.00 -0.01 0.01 31 6 -0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.00 32 6 0.01 0.03 0.01 -0.03 0.05 -0.02 -0.05 0.00 -0.03 33 6 0.01 0.02 -0.04 0.01 0.04 -0.05 -0.07 0.00 -0.04 34 1 0.03 0.05 -0.05 0.01 0.07 -0.08 -0.10 0.01 -0.06 35 1 0.02 0.05 0.03 -0.07 0.09 -0.03 -0.06 0.00 -0.03 36 9 -0.01 0.00 0.07 -0.08 0.02 0.04 0.03 -0.01 0.03 37 1 -0.05 -0.06 0.00 0.06 -0.07 0.06 0.03 -0.02 0.03 38 1 -0.04 -0.06 -0.07 0.11 -0.08 0.00 -0.01 -0.01 0.00 39 6 -0.02 -0.01 -0.15 0.04 -0.04 0.02 -0.05 0.03 -0.08 40 6 -0.03 -0.06 -0.09 0.02 -0.03 0.04 -0.02 -0.17 0.08 41 6 -0.04 0.01 -0.04 0.02 -0.02 0.06 -0.03 -0.11 0.05 42 6 -0.05 -0.10 -0.08 0.05 0.06 0.07 0.02 0.03 0.08 43 6 -0.05 -0.05 -0.05 0.05 0.06 0.04 0.01 0.06 0.04 44 6 0.01 -0.15 0.06 0.00 0.12 -0.03 -0.02 0.13 -0.04 45 6 0.00 -0.02 0.02 0.01 0.01 -0.01 -0.01 0.02 0.00 46 8 0.02 0.05 -0.01 -0.02 -0.03 0.00 -0.03 -0.03 0.01 47 1 0.01 0.14 -0.02 -0.02 -0.11 0.00 -0.03 -0.11 0.03 48 8 -0.03 0.02 0.02 0.04 -0.04 -0.01 0.01 -0.05 0.01 49 1 0.12 -0.13 0.22 -0.08 0.11 -0.14 -0.11 0.12 -0.17 50 1 -0.05 -0.33 0.05 0.04 0.24 -0.03 0.03 0.27 -0.04 51 8 -0.06 0.11 -0.01 0.07 -0.03 0.01 0.04 -0.02 0.01 52 1 -0.05 0.10 -0.02 0.07 -0.04 0.00 0.04 -0.03 -0.01 53 1 -0.09 -0.08 -0.17 0.05 0.07 0.10 0.00 0.08 0.10 54 1 -0.07 -0.17 -0.04 0.05 0.09 0.05 0.01 0.09 0.04 55 1 -0.05 -0.11 -0.17 0.07 0.06 0.13 0.07 0.03 0.17 56 8 -0.09 0.04 0.14 -0.01 -0.02 0.00 -0.11 -0.11 -0.07 57 1 -0.09 0.08 0.13 -0.01 0.00 0.04 -0.11 -0.05 0.03 58 1 0.01 0.13 -0.11 0.04 -0.05 0.08 -0.02 -0.17 0.09 59 1 -0.05 -0.15 -0.04 -0.01 -0.02 0.02 0.01 -0.36 0.21 60 1 -0.04 0.06 -0.20 0.07 -0.05 0.04 -0.09 0.22 -0.21 61 1 0.02 0.02 0.07 -0.02 -0.08 0.03 0.04 0.14 0.01 16 17 18 A A A Frequencies -- 122.9938 134.2513 141.8544 Red. masses -- 4.7559 3.9864 4.4210 Frc consts -- 0.0424 0.0423 0.0524 IR Inten -- 1.6437 0.9808 1.2003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.06 -0.03 0.05 0.05 0.01 0.04 2 6 -0.13 0.10 0.05 -0.12 -0.07 0.02 0.19 -0.09 -0.03 3 1 -0.26 0.18 0.05 -0.05 -0.15 0.04 0.29 -0.16 -0.02 4 1 -0.14 0.08 -0.05 -0.15 0.03 0.02 0.21 -0.11 0.07 5 1 -0.10 0.10 0.20 -0.22 -0.13 -0.03 0.18 -0.07 -0.17 6 6 0.11 -0.10 0.01 -0.18 0.04 0.04 -0.01 0.10 0.00 7 1 0.22 -0.18 -0.03 -0.16 0.06 0.06 -0.14 0.20 0.05 8 1 0.11 -0.12 0.16 -0.27 -0.01 -0.02 0.04 0.16 -0.14 9 1 0.10 -0.08 -0.08 -0.20 0.14 0.08 0.02 0.02 0.06 10 6 -0.02 0.01 -0.11 0.02 0.01 0.07 0.02 -0.02 0.11 11 6 0.00 0.00 -0.07 0.01 0.01 -0.05 0.01 -0.02 0.02 12 6 0.04 0.02 0.07 0.02 0.02 -0.07 0.04 0.00 -0.01 13 7 0.05 0.03 0.13 0.02 0.04 -0.02 0.01 0.03 -0.07 14 6 0.02 0.04 0.01 0.03 0.04 0.08 0.01 0.03 0.00 15 7 -0.02 0.04 -0.12 0.04 0.03 0.16 0.03 0.00 0.16 16 7 0.03 0.02 0.05 0.04 0.00 0.06 -0.01 0.02 -0.10 17 6 0.05 -0.01 -0.10 0.08 -0.05 -0.19 0.03 0.03 0.03 18 1 0.11 -0.09 -0.21 -0.01 -0.12 -0.16 -0.11 0.16 0.24 19 1 0.08 -0.07 -0.03 0.03 -0.14 -0.35 -0.05 0.03 -0.19 20 1 -0.01 0.11 -0.18 0.25 0.09 -0.26 0.26 -0.11 0.13 21 16 0.00 -0.03 0.02 0.03 -0.03 0.02 -0.06 0.01 -0.03 22 6 -0.04 0.01 -0.03 0.00 -0.03 0.01 -0.03 -0.02 0.00 23 1 -0.03 0.00 -0.08 0.00 -0.03 0.00 -0.04 -0.01 0.05 24 1 -0.07 0.04 -0.02 -0.01 -0.03 0.01 0.00 -0.06 0.00 25 1 -0.03 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.02 -0.01 26 8 0.00 -0.06 0.00 0.05 -0.05 0.01 -0.14 0.07 -0.03 27 8 0.02 -0.06 0.03 0.04 -0.05 0.00 -0.03 -0.03 0.00 28 6 0.10 0.02 0.11 0.01 0.03 -0.10 0.10 -0.01 0.03 29 6 0.10 0.04 0.09 0.02 0.00 -0.07 0.12 -0.02 0.05 30 6 0.07 0.05 0.03 0.01 0.00 -0.01 0.08 -0.02 0.04 31 6 0.03 0.03 -0.01 0.00 0.05 0.00 0.03 0.00 0.01 32 6 0.09 -0.01 0.05 -0.02 0.09 -0.04 0.09 0.00 0.04 33 6 0.12 -0.01 0.11 0.00 0.08 -0.08 0.13 -0.01 0.05 34 1 0.13 -0.03 0.13 0.01 0.11 -0.11 0.15 0.00 0.06 35 1 0.08 -0.03 0.03 -0.02 0.12 -0.02 0.08 0.00 0.03 36 9 -0.08 0.04 -0.12 0.00 0.05 0.07 -0.12 0.02 -0.07 37 1 0.05 0.08 0.00 0.01 -0.03 0.02 0.06 -0.02 0.03 38 1 0.10 0.07 0.11 0.03 -0.03 -0.08 0.13 -0.03 0.05 39 6 -0.01 -0.02 -0.11 0.01 -0.01 -0.09 0.00 -0.03 -0.05 40 6 -0.01 -0.11 -0.03 0.01 -0.08 -0.03 0.00 -0.08 -0.02 41 6 -0.03 -0.03 -0.02 0.01 -0.03 0.01 -0.02 -0.01 -0.03 42 6 -0.03 -0.01 -0.01 0.01 0.00 0.03 -0.03 0.00 -0.03 43 6 -0.03 0.01 -0.01 0.00 0.02 0.03 -0.03 -0.01 -0.01 44 6 -0.04 0.03 -0.01 -0.01 0.05 0.00 -0.03 -0.01 -0.01 45 6 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 46 8 -0.03 0.00 0.01 -0.03 -0.01 0.00 -0.01 0.01 0.01 47 1 -0.03 -0.01 0.02 -0.03 -0.04 -0.01 -0.01 0.02 0.02 48 8 -0.04 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.01 0.01 49 1 -0.05 0.02 -0.04 -0.03 0.04 -0.03 -0.03 -0.01 0.00 50 1 -0.02 0.05 -0.02 0.00 0.09 0.01 -0.03 -0.02 -0.01 51 8 -0.04 0.01 0.00 0.01 0.00 0.02 -0.05 -0.01 -0.01 52 1 -0.04 0.00 0.00 0.01 0.00 0.01 -0.05 -0.01 0.01 53 1 -0.04 0.02 0.00 0.00 0.03 0.04 -0.02 -0.01 -0.02 54 1 -0.05 0.00 -0.02 -0.01 0.01 0.01 -0.04 0.00 -0.04 55 1 -0.01 -0.01 -0.01 0.03 0.00 0.04 -0.03 0.00 -0.03 56 8 -0.11 -0.02 0.00 -0.05 -0.02 0.02 -0.08 0.00 -0.02 57 1 -0.11 0.05 0.09 -0.05 0.02 0.10 -0.08 0.05 0.05 58 1 0.01 0.00 -0.03 0.05 -0.02 0.01 0.00 0.01 -0.04 59 1 -0.01 -0.21 0.03 -0.01 -0.15 0.01 0.01 -0.16 0.04 60 1 -0.05 0.07 -0.18 -0.01 0.03 -0.13 -0.04 0.05 -0.12 61 1 -0.01 0.00 0.06 -0.03 -0.11 0.03 0.03 0.06 -0.01 19 20 21 A A A Frequencies -- 166.1583 181.6192 184.2675 Red. masses -- 1.4286 3.0899 2.9771 Frc consts -- 0.0232 0.0601 0.0596 IR Inten -- 0.3640 14.6373 2.1860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 2 6 -0.05 0.03 0.00 -0.03 0.00 0.00 -0.02 -0.02 0.01 3 1 -0.04 0.03 0.00 -0.04 0.00 0.01 0.00 -0.04 0.02 4 1 -0.07 0.07 0.00 -0.04 0.02 -0.01 -0.04 0.02 0.01 5 1 -0.08 0.00 0.03 -0.05 -0.01 0.02 -0.06 -0.04 -0.01 6 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.05 0.03 0.02 7 1 0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.04 0.04 0.02 8 1 -0.04 -0.03 0.02 -0.04 -0.02 0.01 -0.09 0.00 -0.01 9 1 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.06 0.08 0.03 10 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.03 11 6 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 0.05 12 6 -0.01 0.01 0.02 0.00 0.00 0.01 -0.01 0.02 -0.01 13 7 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 0.00 -0.07 14 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.05 15 7 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 16 7 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.02 -0.03 -0.05 17 6 0.06 -0.03 0.05 0.00 0.00 0.01 0.00 -0.01 0.04 18 1 -0.26 0.15 0.46 0.01 0.00 0.00 0.26 -0.06 -0.23 19 1 -0.11 -0.04 -0.43 0.00 0.01 0.03 0.13 0.03 0.42 20 1 0.55 -0.20 0.19 -0.02 -0.01 0.01 -0.38 0.01 -0.01 21 16 0.02 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.02 -0.02 22 6 0.09 -0.03 0.01 0.01 0.00 0.00 0.13 -0.06 0.03 23 1 0.09 -0.01 0.06 0.00 -0.01 0.01 0.02 -0.11 0.20 24 1 0.13 -0.05 0.01 0.02 -0.01 0.00 0.32 -0.14 0.04 25 1 0.09 -0.05 -0.03 0.00 0.00 -0.01 0.08 0.01 -0.10 26 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.02 27 8 0.00 0.03 0.01 0.00 0.00 0.00 0.06 -0.02 0.00 28 6 -0.02 0.01 0.03 -0.01 0.00 0.00 0.00 0.03 0.00 29 6 -0.02 0.03 0.02 -0.01 0.00 0.00 0.03 0.04 0.01 30 6 -0.01 0.03 0.00 -0.01 0.00 0.00 0.03 0.04 0.01 31 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 0.05 0.00 32 6 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.04 0.01 33 6 -0.02 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.04 0.01 34 1 -0.03 -0.01 0.03 -0.03 -0.01 -0.01 0.01 0.04 0.01 35 1 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.01 0.04 0.00 36 9 0.02 0.01 -0.02 0.02 -0.01 0.01 0.00 0.06 -0.02 37 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.04 0.04 0.02 38 1 -0.02 0.04 0.03 -0.01 0.00 0.00 0.03 0.05 0.02 39 6 -0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.00 0.09 40 6 -0.01 0.00 0.01 0.02 -0.05 0.04 -0.04 -0.01 0.11 41 6 -0.01 -0.01 0.00 0.01 0.07 -0.01 -0.06 -0.04 0.04 42 6 -0.01 -0.01 0.00 0.06 0.19 0.01 -0.03 -0.03 0.01 43 6 -0.01 0.00 -0.01 0.07 -0.06 -0.01 -0.05 -0.02 -0.07 44 6 0.00 0.00 -0.01 0.03 -0.15 0.04 -0.05 -0.04 -0.06 45 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.04 -0.01 0.00 46 8 0.00 0.00 0.00 0.07 0.03 -0.01 0.06 0.02 0.03 47 1 0.00 0.00 0.01 0.07 0.15 -0.01 0.06 0.07 0.10 48 8 -0.01 0.00 0.01 -0.01 0.05 -0.01 -0.11 0.01 0.05 49 1 -0.01 0.00 -0.01 0.10 -0.12 0.17 -0.05 -0.04 -0.06 50 1 0.00 0.00 -0.01 -0.02 -0.26 0.04 -0.02 -0.05 -0.08 51 8 0.00 0.01 -0.01 0.00 -0.15 0.01 0.00 0.03 -0.09 52 1 0.00 0.01 -0.01 0.00 -0.17 0.05 -0.01 0.04 -0.12 53 1 -0.02 0.00 -0.01 0.24 -0.11 -0.02 -0.07 -0.03 -0.12 54 1 0.00 -0.01 0.00 0.17 0.35 -0.06 0.02 -0.02 0.01 55 1 0.00 -0.01 0.00 -0.05 0.25 0.20 -0.02 -0.02 0.03 56 8 -0.01 -0.01 0.00 -0.15 0.08 -0.10 -0.06 -0.05 -0.03 57 1 -0.01 -0.01 -0.02 -0.14 0.26 0.40 -0.06 -0.07 -0.13 58 1 -0.02 -0.01 0.00 0.04 0.05 0.02 -0.12 -0.08 0.05 59 1 0.00 -0.02 0.02 0.03 -0.15 0.11 -0.02 -0.01 0.12 60 1 -0.01 0.02 0.00 -0.02 0.12 -0.08 0.00 0.02 0.09 61 1 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.02 22 23 24 A A A Frequencies -- 193.1661 200.3606 211.7348 Red. masses -- 2.5627 1.2174 5.5146 Frc consts -- 0.0563 0.0288 0.1457 IR Inten -- 1.9269 1.5247 0.4595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.09 0.00 2 6 -0.05 0.00 0.01 -0.01 0.01 0.01 0.06 -0.15 -0.04 3 1 -0.01 -0.03 0.02 0.00 0.00 0.01 0.07 -0.20 -0.01 4 1 -0.07 0.06 0.01 -0.01 0.02 0.01 0.06 -0.17 -0.04 5 1 -0.10 -0.04 0.00 -0.02 0.00 0.00 0.06 -0.13 -0.10 6 6 -0.06 0.03 0.02 -0.02 0.02 0.01 0.05 -0.14 0.01 7 1 -0.03 0.04 0.02 -0.02 0.03 0.01 0.00 -0.17 -0.01 8 1 -0.11 0.00 0.00 -0.03 0.01 -0.01 0.10 -0.11 0.04 9 1 -0.08 0.10 0.03 -0.02 0.03 0.01 0.07 -0.20 0.03 10 6 0.02 0.01 0.02 0.00 0.01 0.01 0.04 -0.06 0.01 11 6 0.00 0.02 -0.02 0.00 0.01 0.00 0.06 -0.05 0.05 12 6 -0.01 0.00 0.04 -0.01 0.00 -0.01 0.10 -0.01 0.11 13 7 0.00 -0.02 0.03 -0.01 -0.01 -0.02 0.11 -0.01 0.14 14 6 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.06 0.01 0.02 15 7 0.02 -0.01 0.03 0.00 0.00 0.01 0.03 -0.02 -0.02 16 7 -0.01 -0.03 -0.09 -0.01 -0.02 -0.02 0.03 0.04 -0.08 17 6 -0.04 0.00 0.06 -0.02 -0.01 0.02 0.06 0.04 0.01 18 1 0.14 0.00 -0.10 0.04 -0.02 -0.05 0.10 0.09 0.00 19 1 0.06 0.06 0.34 0.01 0.01 0.12 0.08 0.04 0.06 20 1 -0.33 -0.04 0.07 -0.13 -0.02 0.01 0.02 -0.01 0.04 21 16 0.01 -0.01 -0.04 -0.01 -0.01 0.00 -0.02 0.02 -0.02 22 6 0.09 -0.05 0.01 0.08 -0.04 0.01 -0.02 0.03 -0.04 23 1 -0.11 -0.17 0.28 0.47 0.28 -0.28 0.15 0.15 -0.22 24 1 0.42 -0.15 0.04 -0.43 0.04 -0.05 -0.27 0.10 -0.06 25 1 -0.01 0.11 -0.21 0.28 -0.42 0.34 0.06 -0.13 0.11 26 8 -0.04 0.02 -0.04 0.00 -0.02 0.00 -0.14 0.10 -0.03 27 8 0.02 0.00 -0.01 -0.02 0.01 0.00 0.03 -0.07 0.03 28 6 -0.03 0.01 0.06 -0.01 0.01 0.01 0.02 0.04 0.06 29 6 -0.03 0.03 0.04 0.00 0.01 0.01 -0.07 0.09 -0.01 30 6 -0.02 0.03 0.01 0.01 0.01 0.01 -0.12 0.11 -0.06 31 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.06 0.09 -0.04 32 6 -0.02 -0.02 0.01 0.01 0.00 0.01 -0.15 0.08 -0.06 33 6 -0.04 -0.02 0.05 0.01 0.01 0.01 -0.09 0.06 -0.01 34 1 -0.05 -0.04 0.06 0.01 0.00 0.01 -0.09 0.06 0.00 35 1 -0.02 -0.05 0.00 0.02 0.00 0.01 -0.18 0.06 -0.09 36 9 0.04 -0.01 -0.03 -0.01 0.01 -0.01 0.16 0.06 0.06 37 1 -0.01 0.05 -0.01 0.01 0.01 0.00 -0.12 0.11 -0.07 38 1 -0.04 0.06 0.05 0.01 0.02 0.01 -0.06 0.12 0.00 39 6 0.00 0.02 -0.12 0.00 0.01 -0.02 0.04 -0.09 0.00 40 6 0.04 -0.04 -0.09 0.00 0.00 -0.01 0.03 -0.08 -0.02 41 6 0.04 0.00 -0.06 0.00 0.00 -0.01 0.01 -0.04 -0.01 42 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.01 -0.03 0.00 43 6 0.02 0.03 0.06 0.00 0.00 0.01 -0.02 0.00 -0.02 44 6 0.03 0.05 0.05 0.01 0.01 0.01 -0.04 0.00 -0.03 45 6 0.03 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 46 8 -0.07 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 47 1 -0.07 -0.07 -0.08 -0.01 -0.01 -0.02 0.00 0.02 0.04 48 8 0.08 -0.01 -0.04 0.02 0.00 -0.01 -0.07 0.00 0.03 49 1 0.03 0.05 0.04 0.01 0.01 0.01 -0.06 0.00 -0.05 50 1 0.02 0.07 0.06 0.01 0.01 0.01 -0.03 0.03 -0.03 51 8 -0.03 0.00 0.08 -0.01 0.00 0.01 0.00 0.03 -0.03 52 1 -0.02 -0.01 0.11 0.00 -0.01 0.02 0.00 0.02 -0.05 53 1 0.02 0.04 0.10 0.01 0.01 0.02 -0.04 0.00 -0.04 54 1 -0.07 -0.05 -0.02 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 55 1 0.03 -0.03 -0.08 0.00 0.00 -0.01 0.01 -0.03 -0.01 56 8 0.01 0.02 0.02 0.00 0.01 0.00 -0.04 -0.03 0.01 57 1 0.01 0.06 0.10 0.00 0.01 0.01 -0.04 0.03 0.18 58 1 0.09 0.05 -0.07 0.01 0.01 -0.01 0.04 -0.02 -0.01 59 1 0.05 -0.12 -0.04 0.01 -0.01 0.00 0.02 -0.08 -0.02 60 1 -0.07 0.07 -0.18 -0.01 0.02 -0.03 0.02 -0.11 0.00 61 1 0.01 -0.03 0.02 0.00 0.00 0.01 0.03 -0.10 -0.01 25 26 27 A A A Frequencies -- 222.2049 231.1035 234.8186 Red. masses -- 3.4028 1.5668 1.0501 Frc consts -- 0.0990 0.0493 0.0341 IR Inten -- 6.5651 49.8398 0.6727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.01 2 6 0.05 -0.08 -0.03 0.02 -0.03 -0.02 0.03 0.00 -0.01 3 1 -0.04 -0.07 0.00 -0.08 -0.01 0.01 -0.38 0.14 0.06 4 1 0.09 -0.22 -0.08 0.05 -0.15 -0.07 0.12 -0.38 -0.24 5 1 0.17 0.00 -0.04 0.13 0.04 0.00 0.38 0.23 0.16 6 6 0.05 -0.09 0.00 0.02 -0.05 0.00 -0.03 0.00 0.00 7 1 -0.05 -0.09 -0.01 -0.02 -0.05 -0.01 0.28 -0.11 -0.04 8 1 0.16 -0.01 0.00 0.06 -0.02 0.01 -0.28 -0.20 0.17 9 1 0.09 -0.23 0.02 0.03 -0.10 0.01 -0.13 0.32 -0.11 10 6 -0.04 -0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 13 7 -0.02 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.02 -0.01 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.01 15 7 -0.04 -0.03 -0.02 -0.02 -0.02 0.02 0.01 0.00 0.02 16 7 -0.02 -0.01 0.03 -0.03 -0.02 0.02 0.00 0.00 0.00 17 6 -0.03 -0.02 -0.01 -0.06 -0.01 0.01 0.01 0.00 0.00 18 1 -0.08 -0.03 0.02 -0.09 -0.03 0.02 0.00 0.01 0.01 19 1 -0.05 -0.01 -0.06 -0.07 0.01 -0.02 0.00 0.00 0.00 20 1 0.02 0.00 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 21 16 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 -0.02 0.02 0.01 -0.03 0.02 0.01 0.00 0.00 23 1 -0.06 -0.07 0.10 -0.03 -0.05 0.11 0.01 0.01 0.00 24 1 0.11 -0.06 0.03 0.09 -0.08 0.02 0.01 -0.01 0.00 25 1 -0.03 0.04 -0.04 -0.01 0.00 -0.02 0.01 -0.01 0.00 26 8 0.05 -0.05 0.01 0.02 -0.04 0.00 -0.01 0.01 -0.01 27 8 -0.03 0.03 -0.01 -0.04 0.04 -0.02 0.00 0.00 0.00 28 6 0.01 0.04 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 29 6 0.03 0.06 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 30 6 0.04 0.07 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 31 6 0.02 0.10 0.00 0.02 0.04 0.00 0.00 0.00 0.00 32 6 0.02 0.09 0.00 0.02 0.03 0.01 0.00 0.00 0.00 33 6 0.01 0.08 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 34 1 0.03 0.10 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 35 1 0.02 0.08 0.00 0.03 0.02 0.01 0.00 0.00 0.00 36 9 0.00 0.11 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 37 1 0.04 0.05 0.01 0.03 0.03 0.01 0.00 0.00 0.00 38 1 0.04 0.08 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 39 6 -0.02 -0.06 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 40 6 -0.04 0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.00 41 6 -0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 43 6 0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.08 0.01 0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 45 6 0.08 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 8 -0.03 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.03 -0.07 -0.11 0.01 0.01 0.01 0.00 0.00 0.00 48 8 0.14 -0.01 -0.06 -0.01 0.00 0.01 0.00 0.00 0.00 49 1 0.11 0.01 0.11 -0.02 0.00 -0.04 0.00 0.00 0.00 50 1 0.05 -0.05 0.07 0.00 0.04 -0.01 0.00 0.00 0.00 51 8 -0.08 -0.05 0.08 0.03 0.02 -0.01 0.00 0.00 0.00 52 1 -0.07 -0.04 0.16 0.03 0.00 -0.04 0.00 0.00 0.00 53 1 0.01 0.02 0.09 0.03 -0.01 -0.02 0.00 0.00 0.00 54 1 -0.04 -0.05 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 55 1 -0.01 -0.02 -0.10 0.01 0.00 0.03 0.00 0.00 0.00 56 8 -0.11 0.03 -0.01 0.06 -0.02 -0.02 0.00 0.00 0.00 57 1 -0.16 0.00 -0.60 0.12 0.08 0.88 -0.01 -0.01 -0.09 58 1 -0.08 0.04 -0.04 0.04 -0.03 0.02 0.00 0.00 0.00 59 1 -0.03 0.07 -0.01 -0.01 0.09 -0.09 0.00 -0.01 0.01 60 1 -0.01 -0.12 0.13 0.01 -0.08 0.04 0.00 0.01 -0.01 61 1 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 28 29 30 A A A Frequencies -- 245.1465 259.2299 261.2585 Red. masses -- 2.5032 1.9371 1.7073 Frc consts -- 0.0886 0.0767 0.0687 IR Inten -- 33.2349 4.3618 1.0316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.03 -0.04 0.00 0.01 0.01 -0.01 2 6 -0.02 -0.04 -0.02 0.02 -0.06 -0.01 0.04 0.05 0.02 3 1 -0.04 -0.05 -0.01 0.28 -0.18 -0.04 0.35 0.01 -0.06 4 1 -0.02 -0.05 -0.05 -0.04 0.16 0.13 -0.01 0.29 0.25 5 1 -0.01 -0.03 -0.03 -0.21 -0.20 -0.16 -0.19 -0.10 -0.08 6 6 0.02 -0.07 0.00 0.01 -0.05 0.01 0.03 0.04 -0.03 7 1 -0.09 -0.07 -0.01 0.38 -0.19 -0.04 0.44 -0.05 -0.04 8 1 0.11 0.00 -0.01 -0.27 -0.27 0.22 -0.24 -0.17 0.15 9 1 0.05 -0.19 0.05 -0.10 0.31 -0.13 -0.08 0.39 -0.24 10 6 0.00 -0.01 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 -0.07 -0.01 0.01 -0.03 0.01 -0.02 0.02 12 6 0.00 0.00 -0.01 -0.04 0.00 -0.03 0.03 -0.01 0.02 13 7 0.01 -0.02 0.05 -0.04 -0.03 -0.08 0.04 0.00 0.08 14 6 -0.01 -0.02 0.05 0.00 -0.05 -0.04 0.00 0.01 0.03 15 7 0.01 -0.01 0.06 0.03 -0.04 0.02 -0.01 0.01 -0.02 16 7 -0.03 -0.01 0.01 0.00 -0.04 -0.03 -0.02 0.01 0.03 17 6 -0.08 0.00 0.01 -0.03 -0.03 0.00 -0.04 0.02 0.01 18 1 -0.09 -0.03 0.01 -0.06 -0.03 0.03 -0.06 -0.01 0.01 19 1 -0.08 0.04 0.02 -0.04 0.00 -0.03 -0.04 0.03 -0.01 20 1 -0.10 -0.01 0.01 -0.02 -0.05 0.01 -0.04 0.03 0.00 21 16 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 -0.01 -0.01 22 6 0.02 -0.05 0.03 -0.10 0.07 -0.03 0.03 -0.06 0.04 23 1 0.00 -0.04 0.12 -0.11 0.00 -0.16 0.02 -0.03 0.15 24 1 0.10 -0.11 0.02 -0.17 0.15 -0.02 0.10 -0.14 0.02 25 1 0.02 -0.04 -0.01 -0.12 0.12 0.01 0.04 -0.07 0.01 26 8 -0.02 -0.03 -0.02 0.03 0.02 0.04 -0.02 -0.05 -0.03 27 8 -0.06 0.05 -0.02 0.02 0.00 0.03 -0.06 0.04 -0.03 28 6 -0.01 0.01 0.00 -0.04 0.02 0.03 0.04 -0.01 -0.03 29 6 0.01 0.02 0.00 -0.01 0.04 0.03 0.02 -0.01 -0.03 30 6 0.01 0.02 0.00 0.02 0.04 0.03 0.00 -0.01 -0.03 31 6 0.01 0.02 0.00 0.02 0.03 0.02 0.00 0.01 -0.01 32 6 0.02 0.02 0.01 0.01 0.00 0.04 0.00 0.02 -0.03 33 6 0.00 0.02 0.01 -0.02 0.01 0.04 0.02 0.01 -0.04 34 1 0.00 0.02 0.00 -0.03 0.01 0.04 0.04 0.03 -0.04 35 1 0.02 0.01 0.01 0.02 -0.02 0.03 -0.01 0.03 -0.03 36 9 0.00 0.03 -0.01 0.00 0.03 -0.05 0.00 0.01 0.04 37 1 0.01 0.01 0.00 0.03 0.05 0.03 -0.01 -0.02 -0.02 38 1 0.00 0.02 0.00 -0.02 0.06 0.04 0.03 -0.03 -0.04 39 6 0.01 0.03 -0.10 -0.01 0.04 -0.03 0.02 -0.05 0.03 40 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 41 6 0.04 0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 0.03 0.07 0.07 0.00 0.01 0.01 0.00 -0.01 0.00 43 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.03 0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 48 8 -0.07 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 8 0.11 -0.03 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 52 1 0.10 0.00 -0.12 0.01 0.00 -0.01 -0.01 0.00 0.00 53 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.09 0.18 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 55 1 -0.01 0.10 0.19 0.00 0.01 0.02 0.00 -0.01 -0.01 56 8 0.06 0.04 0.07 0.02 0.00 0.00 -0.02 0.00 0.00 57 1 0.02 -0.10 -0.75 0.02 -0.01 -0.02 -0.03 0.01 -0.01 58 1 0.08 0.04 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 59 1 -0.02 -0.05 -0.04 0.00 -0.04 0.02 -0.01 0.04 -0.04 60 1 0.01 0.06 -0.12 -0.02 0.07 -0.06 0.03 -0.10 0.06 61 1 -0.01 -0.02 -0.01 0.04 -0.06 0.00 0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 280.8287 288.1047 298.4407 Red. masses -- 4.7139 2.7995 5.5165 Frc consts -- 0.2190 0.1369 0.2895 IR Inten -- 1.6594 2.0086 0.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.07 0.02 -0.02 0.00 0.03 0.00 0.05 2 6 -0.04 -0.02 -0.07 -0.02 -0.08 -0.04 -0.02 0.00 0.05 3 1 0.07 -0.09 -0.08 -0.04 -0.15 0.01 -0.13 0.03 0.07 4 1 -0.08 0.12 -0.03 -0.03 -0.07 -0.10 -0.01 -0.06 -0.03 5 1 -0.17 -0.10 -0.13 -0.03 -0.08 -0.09 0.05 0.04 0.12 6 6 0.06 -0.17 -0.01 0.00 -0.07 0.04 -0.07 0.11 0.03 7 1 0.16 -0.32 -0.11 -0.02 -0.14 -0.01 -0.19 0.22 0.09 8 1 0.05 -0.21 0.19 0.00 -0.08 0.09 -0.08 0.13 -0.15 9 1 0.05 -0.14 -0.05 0.00 -0.08 0.09 -0.07 0.10 0.11 10 6 0.00 0.01 -0.02 0.04 0.01 0.01 0.02 -0.02 0.01 11 6 -0.04 0.03 -0.06 0.04 0.02 0.07 0.00 -0.01 0.02 12 6 -0.04 0.01 -0.01 0.02 0.00 0.02 -0.01 -0.03 0.04 13 7 -0.01 0.02 0.11 0.01 0.02 0.00 0.04 -0.11 0.28 14 6 0.02 0.01 0.14 0.01 0.02 -0.02 0.01 -0.11 0.02 15 7 0.04 0.02 0.16 0.02 0.03 -0.05 0.00 -0.08 -0.17 16 7 0.01 0.02 0.04 0.00 0.01 0.01 -0.03 -0.12 -0.13 17 6 0.02 0.01 0.01 -0.01 0.02 0.00 -0.13 -0.09 0.04 18 1 0.07 0.01 -0.04 -0.02 0.01 0.01 -0.21 -0.04 0.14 19 1 0.04 -0.02 0.05 -0.01 0.03 0.00 -0.15 0.04 -0.02 20 1 -0.01 0.04 -0.01 -0.01 0.02 0.00 -0.13 -0.22 0.11 21 16 0.00 0.01 -0.04 -0.02 0.00 0.00 0.02 -0.02 0.01 22 6 0.12 0.00 -0.03 -0.04 -0.04 0.05 -0.04 0.07 -0.09 23 1 0.17 0.07 0.02 -0.05 -0.03 0.09 -0.06 -0.01 -0.23 24 1 0.16 0.01 -0.02 -0.06 -0.11 0.02 -0.07 0.22 -0.04 25 1 0.16 -0.10 -0.11 -0.05 -0.01 0.11 -0.06 0.11 -0.12 26 8 -0.13 0.11 -0.03 0.03 -0.08 -0.02 -0.02 0.10 0.05 27 8 0.05 -0.09 -0.05 -0.06 0.08 0.01 0.02 -0.03 0.04 28 6 -0.03 0.00 -0.06 0.02 -0.01 -0.02 -0.02 -0.01 -0.13 29 6 0.00 -0.03 -0.03 0.01 -0.02 -0.02 0.05 -0.01 -0.11 30 6 0.04 -0.04 0.01 0.00 -0.02 -0.02 0.10 -0.02 -0.04 31 6 0.03 -0.03 0.01 0.00 -0.02 -0.01 0.08 0.05 -0.01 32 6 0.06 -0.01 0.01 0.00 0.00 -0.02 0.10 0.06 -0.02 33 6 0.01 -0.01 -0.03 0.02 -0.01 -0.02 0.04 0.05 -0.09 34 1 0.01 0.00 -0.04 0.02 0.00 -0.03 0.06 0.09 -0.12 35 1 0.08 0.00 0.03 0.00 0.01 -0.02 0.13 0.06 0.00 36 9 -0.06 -0.02 0.01 -0.01 -0.02 0.03 -0.09 0.09 0.06 37 1 0.04 -0.04 0.01 0.00 -0.03 -0.02 0.10 -0.06 0.00 38 1 0.00 -0.04 -0.04 0.01 -0.04 -0.03 0.05 -0.02 -0.11 39 6 -0.06 0.15 0.01 0.01 0.15 0.01 -0.01 0.05 -0.01 40 6 -0.11 0.12 0.10 0.08 -0.05 0.14 -0.01 0.01 0.03 41 6 -0.10 0.02 0.08 0.04 0.03 -0.04 -0.01 0.01 0.01 42 6 -0.05 -0.01 0.03 0.02 -0.02 -0.08 0.00 0.01 0.00 43 6 -0.03 -0.02 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 44 6 0.04 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 45 6 0.06 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 46 8 0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 47 1 0.03 -0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 48 8 0.09 -0.01 -0.03 -0.05 0.01 0.01 0.00 0.00 0.00 49 1 0.07 -0.01 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 50 1 0.04 -0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 51 8 -0.05 0.01 0.01 -0.09 0.03 0.03 -0.01 0.00 0.00 52 1 -0.04 0.00 0.03 -0.08 -0.01 0.09 -0.01 0.00 0.01 53 1 -0.04 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 54 1 0.02 -0.03 0.06 -0.02 -0.10 -0.05 0.01 0.00 0.00 55 1 -0.06 -0.01 0.02 0.04 -0.04 -0.17 0.00 0.01 0.00 56 8 0.03 -0.02 -0.06 0.08 0.02 -0.03 0.04 0.01 -0.01 57 1 0.06 -0.08 0.21 0.09 -0.01 0.02 0.04 -0.03 0.01 58 1 -0.19 -0.07 0.10 -0.04 0.05 -0.07 -0.02 0.00 0.01 59 1 -0.12 0.08 0.12 0.20 -0.38 0.39 0.01 -0.07 0.08 60 1 0.03 0.22 0.01 -0.08 0.47 -0.23 -0.02 0.13 -0.06 61 1 0.00 -0.02 -0.07 0.02 -0.02 0.00 0.03 -0.01 0.05 34 35 36 A A A Frequencies -- 314.1292 318.0336 340.5058 Red. masses -- 4.1924 3.7680 4.6396 Frc consts -- 0.2437 0.2245 0.3169 IR Inten -- 0.8281 4.1499 3.3403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.13 -0.04 0.00 0.04 0.01 0.02 -0.03 2 6 -0.09 0.20 -0.01 0.06 -0.08 -0.01 -0.01 0.00 -0.05 3 1 -0.15 0.39 -0.09 0.18 -0.17 0.00 -0.01 -0.04 -0.03 4 1 -0.11 0.28 -0.01 0.07 -0.09 0.08 -0.02 0.01 -0.07 5 1 -0.11 0.15 0.23 0.03 -0.07 -0.16 -0.03 -0.01 -0.07 6 6 0.03 -0.05 -0.12 0.02 -0.01 0.03 0.01 -0.06 0.01 7 1 0.01 -0.05 -0.13 0.13 -0.04 0.02 0.01 -0.13 -0.04 8 1 0.11 0.00 -0.09 -0.01 -0.04 0.12 0.03 -0.06 0.09 9 1 0.06 -0.14 -0.15 0.00 0.05 -0.05 0.02 -0.07 0.03 10 6 0.01 -0.02 0.01 -0.07 0.00 0.01 0.01 0.03 0.02 11 6 0.04 -0.03 0.10 -0.03 0.00 0.07 -0.01 0.04 0.07 12 6 0.02 -0.03 0.02 -0.05 0.01 -0.01 -0.03 0.02 0.02 13 7 -0.02 -0.05 -0.12 -0.05 0.03 -0.02 -0.03 0.02 0.04 14 6 0.01 -0.07 0.07 -0.07 0.03 -0.02 0.01 0.01 0.02 15 7 0.04 -0.07 0.19 -0.10 0.03 -0.11 0.01 0.02 0.01 16 7 -0.02 -0.04 0.03 -0.03 0.02 0.12 0.01 0.00 -0.04 17 6 -0.13 -0.02 0.00 0.08 -0.03 0.00 0.01 0.01 0.00 18 1 -0.21 -0.08 0.04 0.11 -0.03 -0.03 0.02 0.03 0.00 19 1 -0.15 0.05 -0.06 0.07 -0.15 -0.01 0.01 0.03 0.02 20 1 -0.12 -0.02 0.00 0.15 0.05 -0.04 -0.01 -0.01 0.01 21 16 0.00 -0.01 0.01 -0.04 -0.02 0.03 0.03 0.01 -0.02 22 6 0.01 0.03 -0.04 0.17 0.06 -0.09 -0.04 -0.03 0.03 23 1 0.01 0.01 -0.08 0.20 0.12 -0.03 -0.03 -0.03 0.02 24 1 0.04 0.11 -0.01 0.37 0.24 0.02 -0.12 -0.11 -0.02 25 1 0.01 0.02 -0.11 0.21 -0.07 -0.38 -0.04 0.01 0.16 26 8 -0.04 0.07 0.03 0.01 0.10 0.08 -0.02 -0.02 -0.05 27 8 0.03 -0.06 -0.02 -0.01 -0.12 -0.11 0.05 0.02 0.05 28 6 0.01 -0.01 0.00 -0.04 0.01 -0.03 -0.06 0.01 -0.05 29 6 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.03 0.00 -0.03 30 6 0.01 0.02 -0.01 0.03 -0.01 0.02 0.05 -0.02 0.01 31 6 0.00 0.04 -0.01 0.02 -0.01 0.01 0.04 -0.03 0.02 32 6 -0.01 0.03 -0.01 0.03 0.00 0.01 0.05 -0.02 0.01 33 6 0.01 0.02 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.04 34 1 0.02 0.03 0.00 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 35 1 -0.01 0.02 -0.02 0.04 -0.01 0.02 0.07 -0.01 0.02 36 9 0.01 0.04 0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.01 37 1 0.01 0.01 0.00 0.04 -0.01 0.02 0.06 -0.02 0.02 38 1 0.02 0.03 0.00 -0.02 0.00 -0.01 -0.04 -0.01 -0.04 39 6 0.05 -0.05 0.08 -0.02 -0.01 0.01 -0.02 0.02 0.05 40 6 0.10 -0.08 0.05 0.07 -0.07 -0.03 0.03 0.03 -0.03 41 6 0.07 0.01 -0.06 0.07 0.01 -0.07 0.02 0.02 -0.08 42 6 0.06 -0.01 -0.08 0.05 0.02 -0.05 0.02 -0.12 -0.08 43 6 0.04 0.02 -0.01 0.04 0.02 0.01 0.03 -0.01 0.02 44 6 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 0.07 45 6 -0.04 0.00 0.00 -0.04 0.00 0.01 -0.04 0.04 0.12 46 8 -0.03 0.00 0.00 -0.04 0.01 0.01 -0.18 0.03 0.09 47 1 -0.03 0.01 0.00 -0.04 0.01 0.01 -0.18 -0.03 -0.04 48 8 -0.07 0.01 0.02 -0.05 0.01 0.02 0.02 0.03 0.07 49 1 -0.05 0.02 0.00 -0.04 0.02 0.03 0.01 0.03 0.14 50 1 -0.03 0.03 0.01 -0.03 0.01 0.02 0.02 -0.06 0.04 51 8 -0.04 0.01 0.02 0.04 -0.01 0.00 0.25 -0.10 -0.10 52 1 -0.03 -0.02 0.07 0.04 -0.02 0.00 0.22 0.02 -0.27 53 1 0.06 0.02 0.01 0.07 0.01 0.02 -0.04 0.02 0.04 54 1 -0.01 -0.07 -0.06 -0.01 0.02 -0.06 -0.12 -0.36 0.03 55 1 0.08 -0.03 -0.14 0.06 0.01 -0.05 0.05 -0.19 -0.37 56 8 0.02 0.02 0.01 0.04 0.03 0.03 -0.12 0.03 -0.08 57 1 0.01 0.05 -0.04 0.04 0.03 -0.05 -0.13 0.18 0.04 58 1 0.05 0.06 -0.09 0.09 0.07 -0.09 0.01 0.05 -0.10 59 1 0.17 -0.14 0.12 0.13 -0.13 0.04 0.08 0.12 -0.05 60 1 -0.01 0.01 0.02 -0.12 0.04 -0.07 -0.04 -0.04 0.07 61 1 -0.01 0.00 -0.13 -0.06 0.05 0.05 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 349.3710 356.5203 365.0354 Red. masses -- 4.5609 4.1113 5.8730 Frc consts -- 0.3280 0.3079 0.4611 IR Inten -- 2.8631 1.9419 4.4247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 -0.01 0.02 -0.04 0.11 -0.02 0.03 2 6 0.03 -0.04 0.00 -0.01 0.02 -0.04 -0.02 -0.02 0.03 3 1 0.08 -0.07 0.01 0.01 0.01 -0.04 -0.13 -0.02 0.07 4 1 0.04 -0.06 0.05 -0.01 0.04 -0.04 -0.04 0.00 -0.10 5 1 0.04 -0.02 -0.07 -0.02 0.01 -0.05 -0.02 -0.03 0.11 6 6 0.01 0.01 0.02 0.02 -0.06 -0.01 -0.05 0.06 0.04 7 1 0.05 0.00 0.02 0.04 -0.13 -0.06 -0.19 0.14 0.07 8 1 0.00 0.00 0.05 0.05 -0.05 0.08 -0.10 0.06 -0.15 9 1 0.00 0.02 -0.02 0.03 -0.09 -0.02 -0.05 0.10 0.19 10 6 -0.05 0.00 0.00 -0.01 0.02 0.03 0.13 0.00 -0.06 11 6 -0.04 0.00 0.03 -0.02 0.03 0.07 0.09 0.01 -0.10 12 6 -0.04 0.02 -0.02 -0.05 0.03 0.02 0.03 -0.02 -0.09 13 7 -0.02 0.02 0.01 -0.04 0.02 0.07 0.08 -0.10 -0.01 14 6 -0.01 0.02 0.00 0.00 0.02 0.04 0.08 -0.09 0.02 15 7 -0.07 0.00 -0.08 0.01 0.02 0.05 0.11 -0.06 -0.10 16 7 0.02 0.09 0.06 0.00 -0.03 -0.09 0.07 0.04 0.24 17 6 -0.18 0.15 -0.03 0.19 -0.07 0.02 -0.01 0.03 0.01 18 1 -0.41 0.07 0.13 0.39 0.04 -0.10 -0.10 -0.10 0.01 19 1 -0.26 0.28 -0.28 0.25 -0.19 0.22 -0.04 0.02 -0.08 20 1 -0.02 0.15 -0.02 0.08 -0.09 0.02 0.05 0.15 -0.05 21 16 0.10 0.03 -0.04 0.01 0.02 -0.03 -0.05 0.03 0.00 22 6 0.00 -0.06 0.08 -0.05 -0.01 0.01 0.01 0.01 0.01 23 1 0.03 -0.01 0.13 -0.06 -0.04 -0.02 0.01 0.04 0.08 24 1 -0.13 -0.26 -0.02 -0.14 -0.06 -0.02 0.08 -0.02 0.01 25 1 0.00 -0.05 0.29 -0.07 0.05 0.13 0.02 -0.04 -0.04 26 8 -0.07 -0.05 -0.11 0.01 0.01 -0.04 -0.14 0.02 -0.03 27 8 0.22 -0.15 0.09 -0.03 0.11 0.04 -0.08 0.04 -0.12 28 6 -0.07 0.02 -0.03 -0.13 0.03 -0.08 -0.13 0.02 -0.04 29 6 -0.04 0.01 -0.01 -0.07 0.01 -0.04 -0.10 0.01 0.00 30 6 0.03 0.00 0.04 0.08 -0.02 0.04 0.03 0.01 0.11 31 6 0.03 -0.01 0.03 0.08 -0.03 0.04 0.04 0.01 0.10 32 6 0.03 -0.01 0.03 0.08 -0.02 0.03 0.02 0.00 0.11 33 6 -0.04 0.00 -0.01 -0.07 0.00 -0.05 -0.09 0.03 0.01 34 1 -0.06 0.00 -0.02 -0.11 -0.01 -0.07 -0.12 0.04 -0.01 35 1 0.04 -0.01 0.04 0.10 -0.02 0.05 0.03 0.02 0.13 36 9 -0.03 -0.01 -0.03 -0.08 0.00 -0.01 0.01 0.01 -0.14 37 1 0.05 0.00 0.05 0.12 -0.01 0.05 0.05 -0.02 0.14 38 1 -0.06 0.01 -0.02 -0.10 0.01 -0.07 -0.12 0.01 -0.01 39 6 -0.02 -0.03 0.01 0.00 -0.09 0.05 0.11 0.00 0.03 40 6 0.03 -0.05 -0.02 0.06 -0.05 -0.06 0.04 0.03 0.06 41 6 0.03 -0.01 -0.02 0.06 -0.05 -0.03 0.01 0.00 0.02 42 6 0.03 0.05 0.00 0.05 0.03 0.00 0.02 -0.08 -0.02 43 6 0.03 0.02 0.00 0.05 0.01 0.03 0.02 -0.02 0.03 44 6 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.01 45 6 -0.01 -0.01 -0.03 -0.02 -0.03 -0.07 -0.02 -0.01 -0.03 46 8 0.04 -0.01 -0.02 0.09 -0.02 -0.05 0.03 -0.01 -0.02 47 1 0.04 0.02 0.02 0.09 0.04 0.04 0.03 0.01 0.02 48 8 -0.04 0.00 -0.01 -0.09 -0.01 -0.02 -0.05 0.00 0.00 49 1 -0.03 0.00 -0.03 -0.06 0.00 -0.08 -0.03 -0.01 -0.06 50 1 -0.03 0.03 0.00 -0.06 0.09 0.01 -0.03 0.06 0.01 51 8 -0.05 0.02 0.04 -0.07 0.05 0.09 0.00 0.03 0.05 52 1 -0.04 -0.02 0.09 -0.06 -0.03 0.16 0.00 0.01 0.06 53 1 0.07 0.00 0.00 0.09 0.00 0.02 -0.02 -0.01 0.02 54 1 0.03 0.13 -0.06 0.03 0.11 -0.06 -0.03 -0.25 0.07 55 1 0.04 0.06 0.09 0.07 0.05 0.10 0.04 -0.13 -0.21 56 8 0.04 0.00 0.05 -0.03 -0.02 0.06 -0.10 0.00 -0.07 57 1 0.04 -0.03 -0.03 -0.05 0.03 -0.07 -0.12 0.11 -0.04 58 1 0.06 0.02 -0.03 0.11 0.00 -0.04 -0.02 -0.02 0.02 59 1 0.05 -0.05 -0.01 0.07 0.11 -0.15 0.01 0.11 0.00 60 1 -0.07 -0.04 -0.01 -0.04 -0.26 0.13 0.21 -0.05 0.11 61 1 -0.04 0.03 0.03 -0.01 0.01 -0.04 0.14 -0.10 0.03 40 41 42 A A A Frequencies -- 378.0675 398.2925 412.7544 Red. masses -- 3.9750 3.8092 5.6301 Frc consts -- 0.3348 0.3560 0.5651 IR Inten -- 1.3665 0.9614 3.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.08 -0.09 0.01 0.09 0.05 0.00 2 6 0.00 -0.02 -0.08 0.02 -0.01 0.11 -0.03 0.01 -0.05 3 1 -0.02 -0.16 -0.01 0.08 0.13 0.01 -0.09 -0.07 0.01 4 1 -0.02 -0.02 -0.17 0.06 -0.05 0.25 -0.07 0.08 -0.18 5 1 -0.03 -0.02 -0.19 0.07 0.01 0.17 -0.08 -0.02 -0.06 6 6 0.01 -0.03 0.08 0.00 0.02 -0.09 -0.02 0.01 0.07 7 1 -0.03 -0.16 -0.01 0.08 0.17 0.02 -0.10 -0.06 0.01 8 1 0.00 -0.05 0.18 0.02 0.05 -0.18 -0.07 -0.02 0.07 9 1 0.01 -0.03 0.16 0.00 0.01 -0.25 -0.02 0.05 0.21 10 6 0.03 0.07 0.00 -0.07 -0.08 0.00 0.05 0.01 0.00 11 6 0.02 0.07 -0.03 -0.05 -0.07 -0.01 -0.01 0.02 0.10 12 6 0.01 0.04 0.01 -0.03 -0.04 0.00 -0.04 0.00 0.06 13 7 -0.01 0.05 0.01 -0.03 -0.03 0.00 -0.05 -0.07 -0.11 14 6 -0.01 0.04 -0.02 -0.03 -0.02 0.01 0.01 -0.09 -0.03 15 7 0.03 0.07 0.01 -0.07 -0.06 0.00 0.04 -0.07 -0.06 16 7 -0.03 -0.02 -0.08 -0.01 0.01 0.03 0.04 -0.01 0.20 17 6 -0.15 0.02 -0.01 0.10 -0.03 0.00 0.04 -0.04 0.02 18 1 -0.26 0.00 0.08 0.19 0.01 -0.05 0.03 -0.11 -0.01 19 1 -0.18 0.15 -0.09 0.12 -0.13 0.06 0.03 -0.09 -0.01 20 1 -0.15 -0.04 0.03 0.11 0.01 -0.02 0.08 0.06 -0.03 21 16 -0.01 -0.04 0.03 0.02 0.03 -0.03 0.02 0.04 -0.02 22 6 0.03 0.01 -0.03 -0.02 -0.01 0.02 -0.02 0.01 0.03 23 1 0.04 0.01 -0.05 -0.03 -0.01 0.03 -0.03 0.00 0.03 24 1 0.09 0.11 0.02 -0.07 -0.09 -0.02 -0.05 -0.06 0.00 25 1 0.04 -0.03 -0.14 -0.03 0.03 0.12 -0.03 0.04 0.10 26 8 0.06 -0.01 0.07 -0.03 0.01 -0.05 -0.12 0.02 -0.06 27 8 -0.01 -0.06 0.00 0.04 0.02 0.03 0.02 0.04 -0.06 28 6 0.05 0.01 0.02 0.03 -0.03 0.02 0.00 0.00 0.10 29 6 0.03 -0.01 0.02 0.04 0.00 0.01 0.06 0.07 0.06 30 6 -0.03 -0.01 -0.03 -0.02 0.01 -0.03 0.04 0.04 -0.18 31 6 -0.03 -0.03 -0.04 -0.02 0.04 -0.02 0.05 0.00 -0.17 32 6 -0.01 -0.01 -0.04 -0.01 0.01 0.00 0.08 -0.07 -0.13 33 6 0.04 -0.02 0.00 0.02 0.00 0.02 -0.02 -0.07 0.04 34 1 0.04 -0.04 0.02 0.03 0.02 0.01 -0.09 -0.16 0.09 35 1 -0.01 -0.01 -0.05 0.00 -0.01 -0.01 0.13 -0.23 -0.19 36 9 0.00 -0.04 0.05 0.02 0.04 0.01 -0.10 0.04 0.22 37 1 -0.02 0.01 -0.05 -0.04 0.00 -0.03 0.08 0.17 -0.28 38 1 0.05 -0.02 0.02 0.06 0.01 0.03 0.11 0.18 0.15 39 6 0.03 0.03 0.00 -0.06 0.07 -0.04 -0.04 0.02 -0.03 40 6 0.02 0.06 -0.04 -0.05 0.04 0.02 0.00 0.01 -0.09 41 6 0.03 -0.01 0.00 -0.02 0.09 0.00 0.01 -0.03 -0.02 42 6 0.02 -0.09 0.02 0.00 -0.07 -0.01 -0.05 0.02 0.05 43 6 0.04 -0.04 0.11 0.05 -0.03 0.12 -0.04 -0.03 0.02 44 6 -0.02 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.01 45 6 -0.03 -0.04 -0.08 -0.03 -0.03 -0.07 0.01 0.00 0.00 46 8 0.12 -0.02 -0.05 0.10 -0.01 -0.04 0.02 0.00 0.00 47 1 0.11 0.05 0.08 0.10 0.06 0.08 0.02 0.01 0.01 48 8 -0.11 -0.02 -0.02 -0.09 -0.02 -0.02 0.03 -0.01 -0.02 49 1 -0.07 -0.02 -0.15 -0.05 -0.01 -0.08 -0.01 -0.02 -0.07 50 1 -0.09 0.17 0.05 -0.10 0.14 0.07 0.02 0.04 -0.01 51 8 0.06 0.06 0.14 0.13 0.03 0.12 0.01 0.01 0.00 52 1 0.06 0.02 0.09 0.12 0.02 0.01 0.01 0.04 -0.04 53 1 -0.01 -0.03 0.09 0.01 -0.02 0.12 -0.07 -0.03 0.00 54 1 -0.06 -0.23 0.09 -0.09 -0.27 0.10 -0.02 0.14 -0.02 55 1 0.01 -0.12 -0.16 -0.03 -0.11 -0.26 -0.09 0.05 0.17 56 8 -0.13 0.01 -0.06 0.01 0.08 -0.09 -0.03 -0.02 0.03 57 1 -0.16 0.15 -0.08 0.03 0.05 -0.04 -0.04 0.01 -0.01 58 1 0.04 -0.01 0.01 -0.06 0.07 -0.01 0.07 -0.02 -0.01 59 1 0.01 0.23 -0.15 -0.04 -0.12 0.12 0.02 0.03 -0.09 60 1 0.06 -0.11 0.10 -0.07 0.22 -0.13 -0.13 -0.02 -0.05 61 1 0.03 0.05 0.00 -0.09 -0.05 0.01 0.09 0.03 0.00 43 44 45 A A A Frequencies -- 425.9214 429.3418 434.5200 Red. masses -- 3.1537 4.0933 4.1780 Frc consts -- 0.3371 0.4446 0.4648 IR Inten -- 0.7261 4.8400 0.2172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.06 -0.03 0.04 0.10 -0.02 2 6 0.00 0.00 0.01 0.00 0.02 0.04 -0.03 0.05 -0.10 3 1 0.01 0.01 0.00 -0.03 0.14 -0.02 -0.06 -0.07 -0.03 4 1 0.01 -0.01 0.02 0.00 0.03 0.07 -0.06 0.11 -0.21 5 1 0.01 0.00 0.01 0.01 0.01 0.16 -0.09 0.01 -0.15 6 6 0.00 0.00 -0.01 0.01 -0.03 -0.08 0.00 -0.01 0.08 7 1 0.00 0.02 0.00 0.02 0.02 -0.04 -0.04 -0.15 -0.03 8 1 0.00 0.00 -0.02 0.03 -0.01 -0.11 -0.02 -0.04 0.19 9 1 0.00 0.00 -0.02 0.01 -0.05 -0.13 0.00 0.01 0.19 10 6 0.00 0.00 -0.01 0.04 -0.02 0.07 -0.01 0.02 0.06 11 6 0.00 0.00 -0.03 0.07 -0.03 0.19 -0.01 0.00 0.18 12 6 0.00 0.00 -0.01 0.06 -0.01 0.08 -0.02 -0.01 0.02 13 7 0.00 0.01 0.01 0.04 0.02 -0.04 -0.03 -0.02 -0.01 14 6 0.00 0.01 0.00 0.02 0.03 -0.05 -0.01 -0.04 0.02 15 7 0.00 0.01 0.01 0.02 0.02 -0.01 -0.02 -0.03 -0.05 16 7 0.00 0.00 -0.02 0.01 0.06 -0.06 0.00 -0.05 0.08 17 6 0.00 0.01 0.00 -0.02 0.09 -0.02 0.01 -0.08 0.02 18 1 0.00 0.01 0.00 -0.06 0.09 0.01 0.03 -0.09 0.00 19 1 0.00 0.01 0.00 -0.03 0.12 -0.06 0.01 -0.10 0.03 20 1 -0.01 0.00 0.00 -0.01 0.06 -0.01 0.01 -0.04 0.00 21 16 0.00 0.00 0.00 -0.04 -0.01 0.03 0.03 0.01 -0.02 22 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.02 -0.01 0.00 23 1 0.00 0.00 0.01 0.04 0.05 0.04 -0.04 -0.04 -0.04 24 1 0.01 0.01 0.00 0.08 0.06 0.04 -0.07 -0.04 -0.03 25 1 0.00 0.00 -0.01 0.04 -0.05 -0.09 -0.04 0.04 0.07 26 8 0.01 -0.01 0.00 0.06 -0.05 0.05 -0.06 0.04 -0.04 27 8 0.00 -0.01 0.00 -0.03 -0.05 -0.02 0.02 0.04 0.00 28 6 0.00 0.00 -0.01 -0.05 0.01 -0.02 0.07 -0.03 -0.08 29 6 0.18 -0.03 0.11 -0.07 0.02 -0.03 0.11 -0.09 -0.03 30 6 -0.19 0.03 -0.10 0.03 0.00 0.02 -0.10 -0.03 0.07 31 6 -0.01 0.00 0.01 0.10 -0.02 0.05 -0.12 0.03 0.07 32 6 0.18 -0.02 0.11 0.06 -0.02 0.04 -0.05 0.07 0.09 33 6 -0.19 0.03 -0.11 -0.11 0.01 -0.06 0.09 0.05 -0.05 34 1 -0.41 0.06 -0.24 -0.21 0.01 -0.10 0.18 0.15 -0.09 35 1 0.35 -0.04 0.22 0.06 -0.02 0.03 -0.02 0.20 0.17 36 9 0.01 0.00 -0.01 -0.05 0.00 -0.02 0.11 -0.02 -0.12 37 1 -0.36 0.05 -0.20 -0.01 0.02 -0.02 -0.16 -0.16 0.15 38 1 0.39 -0.07 0.23 -0.11 0.03 -0.05 0.19 -0.21 -0.03 39 6 0.01 0.00 0.01 0.01 0.02 -0.07 -0.06 0.01 -0.01 40 6 0.00 0.00 0.02 0.03 -0.02 -0.06 0.01 -0.01 -0.08 41 6 0.00 -0.01 0.00 0.00 0.04 0.01 0.01 0.00 -0.04 42 6 0.03 0.00 -0.02 -0.15 -0.02 0.12 -0.07 0.01 0.05 43 6 0.02 0.02 -0.02 -0.14 -0.11 0.05 -0.06 -0.06 0.04 44 6 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 45 6 0.00 0.00 0.00 0.03 0.00 0.00 0.01 -0.01 0.00 46 8 -0.01 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 47 1 -0.01 -0.01 -0.01 0.04 0.02 0.03 0.03 0.02 0.02 48 8 -0.01 0.00 0.01 0.09 -0.02 -0.04 0.04 -0.01 -0.02 49 1 0.01 0.01 0.04 -0.03 -0.08 -0.26 -0.03 -0.04 -0.14 50 1 -0.01 -0.03 0.00 0.07 0.15 -0.05 0.03 0.10 -0.02 51 8 -0.02 -0.01 0.00 0.04 0.04 0.00 0.04 0.02 0.01 52 1 -0.01 -0.02 0.03 0.02 0.14 -0.13 0.03 0.07 -0.06 53 1 0.04 0.02 0.00 -0.26 -0.10 -0.02 -0.11 -0.05 0.00 54 1 0.02 -0.01 -0.01 -0.09 0.08 0.07 -0.06 0.14 -0.03 55 1 0.06 -0.01 -0.02 -0.32 0.03 0.16 -0.16 0.06 0.16 56 8 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.01 0.01 0.01 57 1 0.00 -0.01 0.00 -0.02 0.06 -0.02 -0.01 0.03 0.00 58 1 -0.02 -0.01 -0.01 0.10 0.02 0.05 0.08 0.01 -0.03 59 1 0.00 0.03 0.00 0.02 -0.21 0.05 0.06 -0.05 -0.03 60 1 0.03 -0.02 0.04 -0.11 0.15 -0.20 -0.18 0.04 -0.08 61 1 0.00 -0.01 0.00 0.00 -0.08 -0.05 0.03 0.13 -0.02 46 47 48 A A A Frequencies -- 468.8525 474.0010 482.4775 Red. masses -- 2.2023 4.0498 4.7790 Frc consts -- 0.2852 0.5361 0.6555 IR Inten -- 14.2000 14.9036 34.8284 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.01 -0.16 -0.01 0.06 0.03 -0.01 2 6 -0.01 0.02 -0.02 0.02 -0.06 0.13 -0.02 0.03 -0.04 3 1 -0.05 0.02 -0.01 0.02 0.13 0.03 -0.06 0.01 -0.01 4 1 -0.03 0.07 -0.08 0.04 -0.09 0.23 -0.05 0.09 -0.12 5 1 -0.04 0.00 0.02 0.08 -0.04 0.28 -0.06 0.00 0.00 6 6 0.00 0.00 0.01 -0.01 -0.04 -0.14 -0.01 0.01 0.03 7 1 -0.03 -0.03 -0.01 0.03 0.12 -0.01 -0.05 -0.03 -0.01 8 1 -0.03 -0.02 0.01 0.03 0.00 -0.28 -0.05 -0.02 0.03 9 1 -0.01 0.02 0.06 0.00 -0.07 -0.26 -0.01 0.05 0.12 10 6 0.02 -0.02 0.03 0.09 -0.01 0.02 0.00 -0.03 0.01 11 6 0.00 -0.01 0.07 0.00 0.06 0.10 -0.04 -0.02 -0.01 12 6 0.01 -0.01 0.04 -0.04 0.04 0.03 -0.03 -0.04 0.01 13 7 0.01 -0.01 -0.01 -0.05 0.06 -0.01 0.00 -0.06 0.04 14 6 0.02 -0.01 -0.02 0.03 0.02 -0.01 0.00 -0.05 -0.03 15 7 0.01 -0.03 -0.01 0.07 0.06 -0.05 0.01 -0.08 0.03 16 7 0.01 0.02 -0.03 0.03 -0.02 0.02 0.00 0.03 -0.14 17 6 0.01 0.04 -0.01 -0.04 -0.01 0.01 0.07 0.05 -0.02 18 1 0.01 0.04 0.00 -0.09 -0.05 0.03 0.12 0.14 -0.01 19 1 0.01 0.04 -0.02 -0.05 0.06 -0.02 0.08 0.00 0.01 20 1 0.02 0.03 0.00 -0.06 -0.01 0.01 0.07 -0.02 0.02 21 16 -0.02 0.01 0.02 0.02 -0.01 0.02 -0.05 0.10 0.06 22 6 0.01 0.03 0.03 0.00 0.01 0.00 0.02 0.21 0.18 23 1 0.02 0.06 0.05 0.00 -0.02 -0.05 0.06 0.28 0.25 24 1 0.03 0.04 0.03 -0.01 0.05 0.01 0.08 0.17 0.18 25 1 0.02 0.00 -0.01 0.00 0.02 0.00 0.07 0.10 0.10 26 8 0.01 -0.04 0.01 -0.05 0.00 0.01 -0.01 -0.20 -0.02 27 8 -0.01 -0.02 -0.03 -0.01 0.03 -0.05 0.04 -0.11 -0.15 28 6 0.01 -0.01 -0.01 0.02 0.02 -0.03 -0.01 -0.03 -0.02 29 6 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.02 -0.02 30 6 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 31 6 0.01 0.00 0.02 -0.05 -0.01 0.00 -0.02 0.03 -0.01 32 6 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 33 6 0.00 0.00 -0.01 0.06 0.01 -0.01 0.02 0.00 0.01 34 1 -0.01 0.02 -0.03 0.11 0.01 0.01 0.08 0.02 0.02 35 1 -0.01 0.02 0.01 -0.01 0.06 0.02 0.01 0.00 0.02 36 9 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.02 0.03 -0.01 37 1 -0.01 -0.02 0.01 0.01 -0.03 0.04 0.02 -0.05 0.04 38 1 -0.02 -0.01 -0.03 0.05 -0.05 -0.01 0.05 -0.02 0.00 39 6 -0.04 0.01 -0.03 -0.08 0.19 -0.02 -0.05 0.02 0.01 40 6 -0.05 0.01 -0.03 0.01 0.12 -0.08 -0.04 0.03 0.00 41 6 -0.05 -0.02 0.00 0.02 -0.12 -0.05 -0.02 -0.02 -0.03 42 6 -0.02 0.01 -0.01 0.06 0.02 -0.02 0.06 0.02 -0.05 43 6 0.00 0.14 0.02 0.05 0.02 -0.02 0.07 -0.05 -0.01 44 6 -0.01 0.06 0.08 0.01 0.00 0.00 0.02 -0.03 -0.03 45 6 -0.03 0.06 -0.09 0.00 -0.01 0.01 0.01 -0.06 0.06 46 8 0.09 -0.03 -0.02 -0.03 0.00 0.00 -0.06 0.01 0.00 47 1 0.10 -0.15 0.19 -0.03 0.01 -0.05 -0.07 0.14 -0.15 48 8 -0.04 -0.05 -0.01 -0.02 0.01 0.01 -0.01 0.04 0.02 49 1 0.24 0.14 0.57 -0.02 0.01 -0.01 -0.18 -0.06 -0.31 50 1 -0.26 -0.42 0.12 0.03 0.02 -0.01 0.15 0.28 -0.05 51 8 0.02 -0.06 -0.03 -0.02 0.00 0.01 0.01 0.03 0.05 52 1 0.02 -0.14 -0.08 -0.01 -0.02 0.07 0.02 0.04 0.09 53 1 0.02 0.16 0.13 0.09 0.01 -0.02 0.13 -0.08 -0.05 54 1 -0.11 -0.07 0.03 0.06 0.18 -0.13 0.09 0.09 -0.09 55 1 0.11 -0.04 -0.08 0.11 0.04 0.19 0.04 0.04 0.05 56 8 0.01 -0.03 0.02 -0.10 -0.11 0.09 0.00 -0.02 0.03 57 1 0.02 -0.08 0.06 -0.13 0.02 0.02 0.00 -0.04 -0.01 58 1 -0.05 -0.03 0.00 0.02 -0.10 -0.06 -0.07 0.00 -0.05 59 1 -0.07 -0.02 -0.02 0.12 0.29 -0.14 -0.03 0.08 -0.02 60 1 -0.08 0.02 -0.05 -0.11 0.06 0.04 -0.03 0.00 0.03 61 1 0.04 0.01 -0.02 0.02 -0.24 -0.03 0.05 0.04 -0.01 49 50 51 A A A Frequencies -- 498.2425 516.9062 531.6378 Red. masses -- 5.2547 4.0216 3.6579 Frc consts -- 0.7686 0.6331 0.6091 IR Inten -- 27.8943 14.6781 0.7005 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.02 0.00 0.03 0.00 -0.07 0.04 0.01 2 6 -0.02 0.04 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.01 3 1 -0.09 0.02 0.00 0.00 -0.02 -0.01 0.05 -0.03 -0.01 4 1 -0.07 0.13 -0.16 0.00 0.02 -0.04 0.02 -0.04 0.03 5 1 -0.08 -0.02 0.04 -0.01 0.01 -0.05 0.02 0.03 -0.10 6 6 -0.01 0.01 0.03 0.00 0.01 0.03 0.00 0.01 0.02 7 1 -0.07 -0.02 -0.01 0.00 -0.02 0.00 0.04 -0.02 0.01 8 1 -0.08 -0.03 0.00 0.00 0.01 0.06 0.04 0.03 0.09 9 1 -0.02 0.08 0.16 0.00 0.01 0.04 0.01 -0.03 -0.03 10 6 0.02 -0.05 0.03 -0.03 -0.01 0.00 -0.05 0.01 0.00 11 6 -0.02 -0.05 0.05 -0.02 -0.03 0.02 0.05 -0.01 0.00 12 6 0.02 -0.05 0.04 0.07 0.02 0.05 0.04 -0.07 0.05 13 7 0.04 -0.07 -0.02 0.04 0.05 -0.04 0.00 -0.03 -0.04 14 6 0.02 -0.05 -0.03 0.04 0.05 -0.03 -0.07 -0.01 0.00 15 7 0.00 -0.09 0.00 -0.02 0.01 0.00 -0.05 0.00 0.01 16 7 0.01 0.11 0.05 0.05 -0.02 0.00 -0.06 -0.03 0.03 17 6 0.04 0.15 -0.03 -0.03 -0.01 0.00 0.00 -0.09 0.02 18 1 0.03 0.12 -0.04 -0.08 -0.06 0.01 0.05 -0.05 0.00 19 1 0.04 0.08 -0.05 -0.04 0.10 -0.01 0.00 -0.16 0.03 20 1 0.09 0.19 -0.05 -0.08 -0.01 0.00 0.03 -0.07 0.01 21 16 -0.10 -0.01 -0.07 0.09 -0.07 0.06 -0.01 0.04 -0.02 22 6 0.00 -0.14 -0.11 0.00 -0.03 -0.03 0.00 0.04 0.04 23 1 0.04 -0.04 0.03 -0.05 -0.14 -0.20 0.00 0.07 0.09 24 1 0.08 -0.19 -0.12 -0.07 0.11 0.01 -0.01 -0.04 0.01 25 1 0.03 -0.23 -0.17 -0.05 0.08 0.00 0.01 0.03 0.07 26 8 0.18 0.11 0.03 -0.13 -0.01 0.03 0.02 0.00 -0.04 27 8 -0.05 -0.04 0.20 -0.02 0.10 -0.11 0.04 -0.04 0.03 28 6 0.02 -0.04 0.01 0.12 0.01 0.06 0.14 -0.09 0.07 29 6 -0.01 -0.01 -0.03 -0.06 0.02 -0.03 -0.02 -0.03 -0.07 30 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.03 31 6 0.04 0.02 0.02 0.16 -0.04 0.10 0.17 0.02 0.11 32 6 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.04 0.00 0.01 33 6 -0.02 -0.01 0.00 -0.05 0.02 -0.05 -0.04 -0.01 -0.01 34 1 -0.04 0.02 -0.03 -0.27 0.04 -0.17 -0.25 0.06 -0.17 35 1 -0.04 -0.02 -0.02 -0.23 0.07 -0.13 -0.31 0.01 -0.15 36 9 0.00 0.04 -0.01 -0.04 -0.02 -0.02 -0.02 0.07 -0.03 37 1 -0.04 -0.03 -0.02 -0.23 0.05 -0.13 -0.31 -0.04 -0.15 38 1 -0.06 0.01 -0.05 -0.26 0.03 -0.17 -0.26 0.01 -0.20 39 6 -0.09 0.07 -0.03 -0.07 -0.05 -0.03 0.06 0.12 -0.05 40 6 -0.10 0.08 -0.03 -0.13 -0.01 0.00 0.06 0.10 -0.04 41 6 -0.07 -0.05 -0.04 -0.11 0.02 -0.02 0.08 -0.03 0.07 42 6 0.07 0.03 -0.07 0.03 0.03 -0.08 0.05 -0.04 0.07 43 6 0.11 0.00 0.00 0.08 0.01 0.01 0.01 0.00 -0.04 44 6 0.02 -0.02 -0.01 0.01 -0.01 0.01 0.03 0.00 -0.03 45 6 0.00 -0.07 0.04 0.00 -0.07 0.03 0.01 0.05 -0.01 46 8 -0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.00 47 1 -0.05 0.15 -0.14 -0.02 0.19 -0.11 -0.02 -0.17 -0.01 48 8 -0.03 0.04 0.02 -0.02 0.03 0.00 -0.01 0.00 0.03 49 1 -0.16 -0.02 -0.18 -0.16 0.00 -0.12 0.12 -0.01 0.04 50 1 0.11 0.20 -0.01 0.08 0.17 0.00 -0.01 -0.10 -0.03 51 8 0.03 0.01 0.05 0.05 0.00 0.05 -0.07 0.01 -0.03 52 1 0.04 -0.01 0.10 0.05 -0.01 0.05 -0.06 -0.04 0.05 53 1 0.19 -0.03 -0.01 0.16 -0.01 0.02 -0.02 0.00 -0.05 54 1 0.07 0.12 -0.13 0.01 0.03 -0.08 0.11 -0.10 0.12 55 1 0.12 0.04 0.07 0.07 0.03 -0.04 0.08 -0.06 0.02 56 8 -0.01 -0.06 0.06 0.05 0.00 0.02 -0.07 -0.04 -0.01 57 1 -0.01 -0.11 0.01 0.08 -0.17 0.02 -0.10 0.13 -0.03 58 1 -0.15 -0.03 -0.07 -0.20 0.02 -0.05 0.13 -0.07 0.11 59 1 -0.08 0.10 -0.04 -0.20 -0.09 0.03 0.07 0.17 -0.08 60 1 -0.08 0.07 -0.03 -0.07 0.00 -0.05 0.09 0.10 -0.03 61 1 0.09 0.04 -0.02 -0.01 0.06 0.01 -0.08 0.08 0.02 52 53 54 A A A Frequencies -- 552.3208 559.4159 569.8261 Red. masses -- 3.1138 2.3650 4.5683 Frc consts -- 0.5597 0.4361 0.8740 IR Inten -- 67.6495 48.6785 27.8144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.01 0.01 0.00 -0.13 0.07 0.02 2 6 0.00 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.02 -0.03 3 1 0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.03 -0.03 4 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.03 -0.06 0.06 5 1 0.00 0.03 -0.04 -0.01 0.01 -0.02 0.03 0.08 -0.18 6 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.04 7 1 0.03 -0.04 -0.02 0.00 0.00 0.00 0.08 -0.03 0.01 8 1 0.04 0.01 0.07 0.00 0.00 0.02 0.08 0.05 0.18 9 1 0.01 -0.04 -0.04 0.00 0.01 0.01 0.02 -0.06 -0.07 10 6 -0.02 0.00 0.08 -0.03 -0.02 -0.01 -0.09 -0.01 0.00 11 6 0.04 -0.02 0.12 -0.02 -0.01 -0.02 0.03 -0.03 -0.04 12 6 0.03 -0.01 0.05 0.00 0.00 -0.01 0.04 -0.08 -0.03 13 7 0.02 -0.02 -0.03 0.02 -0.01 0.01 0.07 -0.07 0.01 14 6 0.00 0.00 -0.03 0.02 0.00 -0.01 0.01 -0.01 -0.02 15 7 -0.03 -0.01 -0.02 -0.02 -0.04 0.02 -0.07 -0.06 0.04 16 7 0.01 0.02 0.00 0.02 0.03 -0.03 0.02 0.07 -0.06 17 6 0.01 0.03 -0.01 0.02 0.06 -0.01 0.05 0.14 -0.03 18 1 0.01 0.02 -0.01 0.01 0.06 -0.01 0.06 0.15 -0.04 19 1 0.01 0.03 -0.01 0.02 0.07 -0.01 0.05 0.13 -0.02 20 1 0.01 0.03 -0.01 0.01 0.05 -0.01 0.04 0.13 -0.02 21 16 0.03 -0.02 0.02 0.02 -0.03 0.02 0.07 -0.07 0.06 22 6 0.00 -0.02 -0.02 0.00 -0.03 -0.02 0.00 -0.07 -0.06 23 1 -0.02 -0.06 -0.06 -0.01 -0.06 -0.07 -0.04 -0.17 -0.19 24 1 -0.02 0.02 0.00 -0.01 0.03 0.00 -0.04 0.06 -0.01 25 1 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.04 0.02 -0.05 26 8 -0.03 0.00 0.02 -0.03 -0.01 0.02 -0.07 -0.02 0.06 27 8 0.00 0.03 -0.02 -0.01 0.03 -0.03 -0.02 0.07 -0.07 28 6 -0.08 0.02 -0.05 -0.01 0.00 0.00 -0.07 -0.08 -0.01 29 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.06 -0.01 30 6 0.02 0.00 0.02 0.00 0.00 0.00 0.04 -0.05 -0.03 31 6 -0.09 0.01 -0.05 -0.01 0.01 -0.01 -0.04 0.07 -0.05 32 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.04 33 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 0.06 34 1 0.14 -0.02 0.09 0.01 0.00 0.02 0.05 -0.03 0.09 35 1 0.19 -0.03 0.11 0.02 -0.02 0.01 0.11 -0.16 0.06 36 9 0.01 -0.01 0.01 0.00 0.01 0.00 0.03 0.10 0.00 37 1 0.19 -0.02 0.11 0.02 -0.01 0.01 0.12 -0.12 0.06 38 1 0.14 -0.01 0.09 0.01 0.00 0.01 0.07 -0.01 0.07 39 6 0.01 -0.01 -0.13 -0.02 0.01 0.02 0.04 0.13 0.03 40 6 -0.06 0.02 -0.07 0.00 0.01 0.01 0.09 0.09 0.01 41 6 -0.01 0.05 0.18 0.00 0.00 -0.04 0.07 -0.06 -0.06 42 6 0.10 -0.05 0.08 0.01 0.00 -0.01 -0.02 0.00 0.00 43 6 0.08 0.02 -0.07 0.01 -0.13 0.00 -0.05 0.05 0.02 44 6 0.06 -0.02 -0.04 0.08 0.00 -0.06 -0.06 0.01 0.04 45 6 0.03 -0.01 0.01 0.02 0.18 -0.08 -0.02 -0.07 0.03 46 8 -0.05 -0.01 -0.02 -0.06 -0.02 -0.03 0.05 0.01 0.02 47 1 -0.06 -0.03 -0.16 -0.03 -0.71 0.10 0.03 0.31 0.04 48 8 -0.04 0.03 0.05 -0.05 -0.02 0.10 0.04 -0.01 -0.07 49 1 0.03 -0.01 -0.02 0.41 -0.10 -0.08 -0.18 0.06 0.08 50 1 0.08 -0.02 -0.05 -0.08 -0.10 0.01 -0.01 0.02 0.01 51 8 -0.08 0.01 -0.01 0.03 0.03 0.05 -0.01 -0.02 -0.03 52 1 -0.05 -0.15 0.12 0.02 0.09 0.04 -0.01 0.02 -0.05 53 1 0.11 0.01 -0.07 -0.02 -0.13 -0.04 -0.07 0.07 0.04 54 1 0.21 -0.35 0.30 0.09 0.19 -0.11 -0.11 0.07 -0.06 55 1 0.22 -0.13 -0.19 -0.13 0.08 0.18 0.00 0.00 0.06 56 8 0.00 0.02 -0.07 -0.01 0.01 0.01 -0.05 -0.06 0.04 57 1 0.00 0.01 -0.06 -0.01 0.02 -0.01 -0.08 0.10 0.02 58 1 0.05 -0.05 0.25 -0.02 0.02 -0.06 0.07 -0.05 -0.06 59 1 -0.27 -0.04 -0.12 0.05 0.02 0.03 0.24 0.16 0.03 60 1 -0.04 -0.03 -0.15 -0.01 0.03 0.02 0.10 0.18 0.02 61 1 -0.05 0.04 -0.01 -0.01 0.03 0.00 -0.15 0.13 0.02 55 56 57 A A A Frequencies -- 580.5376 597.9530 610.2743 Red. masses -- 6.5691 4.0619 1.0762 Frc consts -- 1.3044 0.8557 0.2362 IR Inten -- 36.3443 7.4751 147.4696 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.06 -0.03 -0.09 0.03 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 -0.11 0.04 0.03 0.05 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.06 0.14 -0.16 0.04 -0.07 0.06 0.00 0.00 0.00 5 1 -0.07 -0.09 0.19 0.05 0.06 -0.11 0.00 0.00 0.01 6 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.12 0.03 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 8 1 -0.12 -0.07 -0.19 0.08 0.04 0.11 0.00 0.00 -0.01 9 1 -0.02 0.11 0.18 0.02 -0.07 -0.08 0.00 0.00 0.00 10 6 0.11 -0.02 -0.02 0.02 0.05 0.03 0.00 0.00 0.00 11 6 -0.04 -0.03 -0.01 0.15 -0.03 0.03 -0.01 0.00 0.00 12 6 -0.14 -0.09 0.01 0.12 -0.06 0.02 -0.01 0.00 0.00 13 7 -0.18 0.15 0.04 0.08 0.02 -0.05 -0.01 0.00 0.00 14 6 -0.03 0.11 0.02 -0.03 0.06 0.01 0.00 0.00 0.00 15 7 0.07 0.19 -0.02 0.01 0.14 -0.02 0.00 -0.01 0.00 16 7 0.00 0.02 -0.01 -0.04 -0.06 0.04 0.00 0.00 0.00 17 6 -0.01 0.05 0.00 -0.06 -0.15 0.03 0.00 0.01 0.00 18 1 -0.03 0.04 0.00 -0.06 -0.14 0.03 0.00 0.01 0.00 19 1 -0.01 0.07 -0.02 -0.06 -0.13 0.02 0.00 0.00 0.00 20 1 -0.01 0.05 0.00 -0.06 -0.14 0.02 0.00 0.01 0.00 21 16 0.03 -0.03 0.02 -0.01 0.02 -0.03 0.00 0.00 0.00 22 6 0.02 -0.03 -0.03 0.00 0.05 0.04 0.00 0.00 0.00 23 1 0.01 -0.07 -0.08 0.00 0.06 0.08 0.00 0.00 0.00 24 1 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.00 0.05 0.06 0.00 0.00 0.00 26 8 -0.03 0.00 0.02 0.01 0.01 -0.04 0.00 0.00 0.00 27 8 0.00 0.03 -0.02 0.02 -0.02 0.02 0.00 0.00 0.00 28 6 -0.02 -0.21 0.01 -0.09 -0.05 -0.02 0.00 0.00 0.00 29 6 0.04 -0.13 -0.09 -0.05 -0.04 -0.01 0.00 0.00 0.00 30 6 0.02 -0.10 -0.08 0.05 -0.05 -0.01 0.00 0.00 0.00 31 6 0.03 0.14 0.01 -0.07 0.05 -0.06 0.00 0.00 0.00 32 6 -0.09 -0.09 0.10 0.02 -0.04 0.05 0.00 0.00 0.00 33 6 -0.05 -0.14 0.08 -0.07 -0.03 0.04 0.00 0.00 0.00 34 1 -0.05 -0.04 0.00 0.06 -0.04 0.11 0.00 0.00 -0.01 35 1 -0.10 -0.27 0.00 0.21 -0.15 0.11 -0.01 0.01 0.00 36 9 0.04 0.23 -0.01 0.02 0.07 0.00 0.00 0.00 0.00 37 1 -0.10 -0.27 0.02 0.22 -0.10 0.12 -0.01 0.00 0.00 38 1 0.00 -0.04 -0.07 0.08 -0.01 0.08 0.00 0.00 0.00 39 6 -0.03 -0.08 0.01 0.10 -0.02 -0.06 0.00 0.00 0.00 40 6 -0.01 -0.08 -0.01 -0.09 0.05 0.03 0.00 0.00 0.00 41 6 0.01 0.04 0.05 -0.14 -0.02 -0.07 0.01 0.00 0.01 42 6 0.01 -0.01 0.02 -0.03 0.04 -0.11 0.01 0.00 0.01 43 6 0.00 0.00 -0.01 0.03 -0.02 0.02 0.00 0.01 -0.01 44 6 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.01 -0.01 45 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 -0.02 0.01 46 8 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.02 47 1 -0.01 -0.02 -0.02 0.00 -0.08 -0.01 0.00 0.02 -0.02 48 8 0.00 0.00 0.01 -0.03 0.00 0.02 -0.01 -0.01 0.01 49 1 0.02 -0.01 -0.01 0.04 -0.01 -0.02 0.00 0.03 0.07 50 1 0.01 -0.01 -0.01 -0.01 0.04 0.03 0.00 -0.05 -0.02 51 8 -0.01 0.01 0.00 0.07 -0.01 0.05 -0.01 -0.05 -0.01 52 1 -0.01 -0.03 0.01 0.05 0.19 0.03 -0.03 0.96 0.25 53 1 0.01 -0.01 -0.02 0.07 -0.02 0.05 0.00 0.03 0.05 54 1 0.03 -0.11 0.10 -0.05 0.21 -0.22 0.01 -0.02 0.02 55 1 0.02 -0.03 -0.08 -0.06 0.09 0.10 0.02 -0.01 -0.02 56 8 0.03 0.05 -0.03 0.00 -0.06 0.05 0.00 0.00 -0.01 57 1 0.04 0.00 -0.02 0.02 -0.19 0.05 0.00 0.01 0.02 58 1 0.05 0.03 0.06 -0.30 -0.01 -0.12 0.02 0.00 0.02 59 1 -0.08 -0.06 -0.05 -0.17 -0.06 0.07 -0.01 0.00 -0.01 60 1 -0.06 -0.16 0.03 0.16 0.09 -0.09 -0.01 -0.01 0.00 61 1 0.20 -0.09 -0.02 -0.08 0.02 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 642.8846 661.7276 664.3245 Red. masses -- 7.0456 2.5807 3.3511 Frc consts -- 1.7157 0.6658 0.8714 IR Inten -- 1.1474 42.0379 37.8317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 0.06 -0.02 -0.01 0.19 -0.05 -0.02 2 6 0.00 -0.02 0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 3 1 0.05 -0.05 0.02 -0.04 0.02 0.00 -0.13 0.03 0.02 4 1 0.03 -0.09 0.08 -0.03 0.07 -0.07 -0.08 0.21 -0.22 5 1 0.04 0.03 -0.08 -0.04 -0.04 0.06 -0.12 -0.12 0.20 6 6 0.00 0.01 0.02 0.01 0.00 0.00 0.02 0.01 0.02 7 1 0.02 0.03 0.03 -0.04 0.01 0.00 -0.13 0.06 0.03 8 1 0.03 0.03 0.03 -0.05 -0.03 -0.06 -0.18 -0.10 -0.20 9 1 0.00 -0.01 -0.04 -0.01 0.06 0.08 -0.03 0.21 0.28 10 6 -0.01 0.03 -0.09 -0.02 -0.04 0.00 -0.07 -0.13 -0.05 11 6 0.00 0.03 -0.06 0.00 -0.04 0.00 0.00 -0.13 -0.04 12 6 0.02 0.01 0.15 0.03 -0.01 0.02 0.07 -0.04 0.03 13 7 -0.01 -0.03 -0.05 0.00 0.02 -0.01 0.02 0.07 -0.02 14 6 0.01 -0.03 -0.04 -0.03 0.03 -0.01 -0.08 0.09 0.02 15 7 0.03 -0.02 0.03 -0.04 0.01 0.01 -0.12 0.02 0.03 16 7 0.02 0.00 0.02 -0.03 0.00 0.00 -0.10 0.02 -0.01 17 6 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.06 0.01 18 1 -0.01 -0.01 0.00 0.02 0.00 0.00 0.06 0.02 -0.01 19 1 0.00 0.02 -0.01 0.00 -0.05 0.01 -0.01 -0.15 0.03 20 1 0.00 0.02 -0.01 0.01 -0.01 0.00 0.03 -0.04 0.00 21 16 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 22 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.04 24 1 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 25 1 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.05 0.04 26 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 27 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 28 6 0.04 -0.01 -0.11 0.01 0.01 0.00 0.02 0.02 0.01 29 6 0.15 0.24 -0.22 -0.02 0.01 0.00 -0.05 0.07 -0.02 30 6 -0.02 0.27 0.14 0.01 0.01 0.01 0.04 0.05 0.05 31 6 -0.09 0.02 0.08 -0.02 0.00 -0.01 -0.07 -0.01 -0.04 32 6 -0.11 -0.24 0.17 0.02 0.01 0.00 0.05 0.01 0.01 33 6 0.05 -0.30 -0.20 -0.02 0.02 -0.01 -0.04 0.03 -0.04 34 1 0.14 -0.21 -0.23 0.01 0.01 0.00 0.01 0.01 -0.01 35 1 -0.06 -0.13 0.26 0.07 0.01 0.03 0.18 0.03 0.11 36 9 -0.04 0.01 0.08 0.00 -0.02 0.00 -0.01 -0.05 0.01 37 1 -0.01 0.16 0.24 0.07 0.01 0.03 0.18 0.07 0.09 38 1 0.20 0.14 -0.24 0.00 0.01 0.01 -0.01 0.06 0.00 39 6 0.02 0.00 -0.01 0.00 0.01 -0.03 0.03 0.05 0.02 40 6 0.00 -0.01 0.02 -0.02 0.02 0.00 0.04 0.07 0.00 41 6 -0.01 0.00 -0.01 0.01 0.00 0.02 0.04 -0.02 -0.02 42 6 0.00 0.01 -0.02 0.09 0.00 -0.03 -0.02 -0.01 0.03 43 6 0.00 -0.01 0.00 0.05 -0.04 -0.03 -0.02 0.02 0.01 44 6 -0.01 0.00 0.00 -0.12 -0.05 -0.01 0.04 0.02 0.01 45 6 -0.01 0.01 0.00 -0.11 0.05 0.01 0.04 -0.02 -0.01 46 8 0.00 0.01 0.01 0.02 0.11 0.12 0.00 -0.04 -0.04 47 1 0.00 -0.02 0.04 0.05 -0.42 0.70 -0.02 0.20 -0.27 48 8 0.01 0.00 -0.01 0.09 -0.05 -0.13 -0.03 0.02 0.05 49 1 0.00 -0.01 -0.01 -0.11 -0.08 -0.10 0.04 0.04 0.06 50 1 -0.01 0.01 0.01 -0.13 0.06 0.01 0.04 -0.04 0.00 51 8 0.01 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 -0.02 52 1 0.01 0.00 -0.01 -0.01 0.09 0.12 -0.01 -0.04 -0.05 53 1 0.01 -0.01 0.00 0.14 -0.09 -0.09 -0.08 0.04 0.04 54 1 -0.01 0.02 -0.03 0.11 -0.06 0.01 -0.04 0.04 -0.01 55 1 -0.01 0.01 0.00 0.12 -0.02 -0.07 -0.04 0.00 0.07 56 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 57 1 0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.04 0.07 0.00 58 1 -0.03 0.01 -0.02 -0.03 -0.01 0.01 0.06 -0.02 -0.01 59 1 -0.02 0.01 0.00 -0.05 0.04 -0.02 0.14 0.04 0.06 60 1 0.05 -0.02 0.02 0.02 0.02 -0.02 0.08 0.18 -0.04 61 1 -0.04 -0.01 0.03 0.05 0.03 0.00 0.14 0.11 0.00 61 62 63 A A A Frequencies -- 689.9452 712.4538 719.0367 Red. masses -- 5.9258 1.8343 5.7913 Frc consts -- 1.6620 0.5486 1.7641 IR Inten -- 7.7345 84.8434 8.9593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.00 0.00 0.00 0.04 -0.01 0.00 2 6 -0.01 -0.05 0.05 0.00 0.00 0.00 0.01 -0.03 0.03 3 1 0.09 -0.14 0.07 0.00 0.00 0.00 0.00 -0.04 0.04 4 1 0.05 -0.18 0.14 0.00 0.00 0.00 0.00 -0.03 0.02 5 1 0.07 0.03 -0.15 0.00 0.00 0.00 0.00 -0.03 0.04 6 6 0.00 0.04 0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 7 1 0.00 0.10 0.10 0.00 -0.01 0.00 -0.03 0.01 -0.01 8 1 -0.01 0.05 -0.02 0.00 0.00 0.01 -0.03 -0.03 -0.08 9 1 0.00 0.06 0.03 0.00 -0.01 -0.01 0.00 0.02 0.02 10 6 -0.04 0.03 -0.33 0.00 0.00 0.01 0.05 0.09 -0.07 11 6 -0.07 0.05 -0.03 0.00 0.00 0.00 0.09 0.07 -0.04 12 6 0.06 0.03 0.33 0.00 0.00 0.01 -0.04 -0.04 0.26 13 7 -0.03 0.01 -0.08 0.00 0.00 0.00 -0.12 -0.11 0.01 14 6 0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.17 -0.08 -0.13 15 7 0.08 -0.04 0.08 0.00 0.00 0.00 0.03 0.04 0.06 16 7 0.09 -0.03 0.02 0.00 0.00 0.00 -0.20 0.08 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 18 1 -0.08 -0.08 0.02 0.00 0.00 0.00 0.21 0.24 -0.06 19 1 -0.01 0.11 -0.01 0.00 0.00 0.00 0.04 -0.25 0.02 20 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.19 0.12 -0.02 21 16 -0.02 0.00 -0.01 0.00 0.00 0.00 0.04 0.06 0.07 22 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.14 -0.11 23 1 0.01 0.05 0.04 0.00 0.00 0.00 -0.03 -0.18 -0.15 24 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.13 -0.11 25 1 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.07 -0.07 26 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.05 0.04 27 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.08 0.02 -0.04 28 6 0.10 -0.02 0.06 0.00 0.00 0.00 -0.09 0.02 -0.06 29 6 -0.12 -0.09 -0.07 0.00 0.00 0.00 0.05 -0.03 0.01 30 6 0.09 -0.14 0.01 0.00 0.00 0.00 -0.05 -0.02 -0.04 31 6 -0.13 0.03 -0.08 0.00 0.00 0.00 0.08 -0.03 0.06 32 6 0.11 0.07 0.01 0.00 0.00 0.00 -0.01 0.10 -0.07 33 6 -0.09 0.09 -0.06 0.00 0.00 0.00 0.08 0.08 0.00 34 1 -0.04 0.09 -0.05 0.00 0.00 0.00 0.20 0.09 0.04 35 1 0.32 0.04 0.14 0.00 0.00 0.00 -0.06 0.18 -0.05 36 9 0.03 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.05 -0.02 37 1 0.26 -0.22 0.15 0.00 0.00 0.00 -0.08 -0.02 -0.06 38 1 -0.09 -0.11 -0.06 0.00 0.00 0.00 0.15 -0.04 0.06 39 6 -0.11 0.01 0.04 0.00 0.00 -0.01 0.15 -0.04 -0.07 40 6 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 41 6 0.03 0.00 0.01 0.00 0.00 0.01 -0.06 0.01 0.00 42 6 0.01 -0.01 0.03 0.04 -0.01 -0.02 -0.03 0.02 -0.06 43 6 0.00 0.00 0.00 0.02 -0.06 -0.02 -0.01 -0.01 0.01 44 6 0.00 0.00 -0.01 -0.02 0.02 -0.05 0.00 0.00 0.01 45 6 0.00 0.00 0.00 -0.05 0.16 -0.06 0.00 0.00 0.00 46 8 0.00 0.00 0.00 -0.01 -0.07 0.11 0.00 0.00 -0.01 47 1 0.00 0.01 -0.01 -0.06 0.87 -0.22 0.00 -0.01 -0.01 48 8 0.00 0.00 0.00 0.03 -0.08 -0.01 0.00 0.00 0.00 49 1 0.01 0.00 0.00 0.23 -0.03 0.01 0.00 0.00 -0.01 50 1 0.01 -0.01 -0.01 -0.18 -0.08 0.01 0.00 0.02 0.02 51 8 -0.01 0.00 -0.01 0.00 0.01 0.02 0.02 0.00 0.01 52 1 -0.01 0.00 0.01 0.00 0.03 0.06 0.02 0.00 -0.03 53 1 -0.01 0.00 -0.01 0.02 -0.06 -0.02 0.01 -0.01 0.02 54 1 0.01 -0.05 0.06 0.10 0.04 -0.03 -0.04 0.06 -0.09 55 1 0.02 -0.02 -0.02 0.00 0.01 0.04 -0.06 0.04 -0.02 56 8 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 57 1 0.01 0.04 -0.01 0.00 0.00 -0.01 0.01 -0.10 0.02 58 1 0.09 0.02 0.02 -0.03 0.01 -0.01 -0.16 0.00 -0.02 59 1 0.05 0.01 -0.03 -0.04 0.01 -0.01 -0.14 0.01 -0.02 60 1 -0.17 -0.11 0.08 0.00 -0.02 0.00 0.23 -0.10 0.01 61 1 -0.03 -0.02 0.09 0.00 0.00 0.00 0.06 -0.08 0.01 64 65 66 A A A Frequencies -- 729.6255 749.4593 764.3865 Red. masses -- 6.1393 6.6461 5.5556 Frc consts -- 1.9256 2.1994 1.9125 IR Inten -- 4.8642 62.1901 58.0627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.04 0.00 -0.01 0.02 0.00 0.01 -0.02 3 1 -0.04 0.11 -0.06 0.03 -0.04 0.02 -0.02 0.03 -0.02 4 1 -0.01 0.07 -0.04 0.02 -0.07 0.06 -0.01 0.05 -0.04 5 1 -0.01 0.01 0.07 0.03 0.02 -0.05 -0.02 -0.01 0.03 6 6 -0.02 -0.05 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.05 -0.13 -0.12 0.01 0.03 0.03 0.00 -0.01 -0.01 8 1 0.08 0.00 0.10 0.02 0.02 0.01 -0.01 -0.01 0.00 9 1 0.01 -0.15 -0.16 0.00 0.00 -0.01 0.00 0.00 0.01 10 6 0.08 0.03 0.33 0.02 0.04 -0.08 -0.04 -0.05 0.05 11 6 -0.05 0.05 -0.13 0.05 0.02 0.11 -0.08 -0.03 -0.06 12 6 -0.05 0.02 -0.02 -0.05 -0.01 -0.18 0.10 0.05 0.03 13 7 -0.02 -0.03 0.13 -0.03 -0.03 -0.06 0.12 0.08 0.03 14 6 -0.08 -0.03 -0.32 0.03 -0.06 0.33 0.04 0.08 -0.19 15 7 0.02 -0.01 0.02 0.03 0.01 -0.10 -0.01 -0.02 0.05 16 7 -0.02 0.02 0.09 -0.05 -0.01 -0.11 0.12 -0.06 0.03 17 6 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.17 0.03 18 1 0.01 -0.03 -0.01 0.08 0.10 0.00 -0.15 -0.29 0.06 19 1 -0.01 -0.06 -0.02 0.02 -0.09 0.04 -0.05 0.05 -0.01 20 1 0.04 0.05 -0.02 0.03 -0.07 0.03 -0.15 -0.17 0.02 21 16 0.01 0.02 0.01 -0.03 0.17 0.09 -0.05 0.17 0.07 22 6 0.00 -0.03 -0.03 -0.03 -0.21 -0.19 -0.04 -0.17 -0.16 23 1 0.00 -0.03 -0.02 -0.01 -0.17 -0.13 0.00 -0.09 -0.04 24 1 0.00 -0.05 -0.04 0.00 -0.24 -0.19 0.02 -0.27 -0.19 25 1 0.00 -0.03 -0.01 -0.01 -0.26 -0.22 0.01 -0.26 -0.19 26 8 -0.01 0.00 0.00 -0.02 -0.09 0.06 -0.01 -0.06 0.03 27 8 0.02 0.00 -0.01 0.09 0.00 -0.05 0.07 -0.01 -0.03 28 6 0.22 -0.03 0.13 0.16 -0.03 0.10 -0.11 0.04 -0.07 29 6 -0.08 0.01 -0.07 -0.04 0.04 -0.03 0.00 -0.04 0.03 30 6 0.10 -0.02 0.06 0.07 0.03 0.05 -0.06 -0.03 -0.04 31 6 -0.18 0.03 -0.10 -0.13 0.02 -0.08 0.10 -0.01 0.05 32 6 0.11 0.00 0.06 0.07 -0.02 0.05 -0.06 -0.04 -0.02 33 6 -0.08 0.02 -0.07 -0.05 0.00 -0.02 0.01 -0.05 0.01 34 1 -0.29 0.06 -0.20 -0.31 0.03 -0.17 0.23 -0.11 0.17 35 1 0.15 0.01 0.10 0.00 -0.01 0.01 0.04 -0.10 0.02 36 9 0.02 -0.01 0.01 0.01 -0.02 0.01 0.00 0.05 -0.01 37 1 0.13 -0.04 0.09 0.01 0.06 0.00 0.06 -0.06 0.05 38 1 -0.31 0.03 -0.22 -0.28 0.08 -0.17 0.24 -0.09 0.17 39 6 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.12 0.03 0.06 40 6 0.01 -0.04 0.04 -0.01 0.00 -0.02 0.00 -0.01 -0.02 41 6 0.01 0.00 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 42 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.02 -0.02 0.04 43 6 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.01 -0.06 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 48 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 50 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 51 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 52 1 0.00 0.00 -0.03 0.00 0.00 0.02 -0.01 0.00 0.01 53 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.00 54 1 -0.03 0.02 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 55 1 -0.04 0.01 -0.01 0.01 0.00 -0.02 0.03 -0.02 0.03 56 8 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 57 1 0.01 0.00 0.00 0.01 -0.05 0.00 0.00 0.08 -0.01 58 1 0.00 0.02 -0.02 -0.04 -0.01 0.01 0.11 0.01 0.00 59 1 0.00 0.09 -0.05 -0.06 -0.06 0.00 0.12 0.03 0.02 60 1 0.08 -0.12 0.11 -0.05 0.00 -0.06 -0.13 0.02 0.06 61 1 0.00 -0.07 -0.08 -0.01 -0.04 0.01 -0.01 0.05 -0.01 67 68 69 A A A Frequencies -- 797.6532 826.2722 827.3017 Red. masses -- 5.2631 2.7828 1.6776 Frc consts -- 1.9730 1.1194 0.6765 IR Inten -- 23.3839 11.1045 4.3784 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 2 6 0.02 -0.07 0.10 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 -0.12 0.16 -0.04 0.01 0.01 -0.02 0.01 0.01 4 1 -0.03 0.02 -0.03 -0.02 0.07 -0.06 -0.01 0.03 -0.03 5 1 -0.06 -0.14 0.17 -0.04 -0.05 0.08 -0.02 -0.02 0.04 6 6 0.00 -0.05 -0.11 -0.01 -0.02 -0.03 0.00 -0.01 -0.02 7 1 -0.12 -0.09 -0.15 -0.01 -0.04 -0.05 0.00 -0.03 -0.03 8 1 -0.12 -0.12 -0.20 -0.01 -0.02 -0.01 0.00 -0.01 0.01 9 1 -0.02 0.04 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.01 10 6 -0.05 0.13 -0.02 -0.02 -0.01 0.14 0.00 0.00 0.08 11 6 -0.02 0.19 0.04 -0.02 0.03 -0.10 -0.02 0.01 -0.06 12 6 0.11 0.17 -0.06 0.00 0.05 0.13 0.01 0.02 0.07 13 7 0.20 -0.11 -0.04 -0.07 0.06 -0.08 -0.03 0.02 -0.05 14 6 -0.04 0.00 0.02 0.04 -0.01 0.13 0.02 -0.01 0.08 15 7 -0.05 -0.04 0.02 -0.08 -0.08 -0.08 -0.03 -0.03 -0.05 16 7 -0.19 0.08 -0.01 0.06 -0.03 -0.02 0.02 -0.01 -0.01 17 6 -0.04 -0.04 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 18 1 0.15 0.15 -0.04 -0.04 -0.04 0.01 -0.01 -0.01 0.01 19 1 -0.02 -0.31 0.04 0.01 0.11 -0.01 0.01 0.04 0.00 20 1 0.12 0.00 -0.01 -0.04 -0.02 0.01 -0.01 -0.01 0.00 21 16 0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.00 25 1 -0.02 0.08 0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.01 26 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.02 0.09 0.00 0.00 0.03 0.00 0.01 0.01 0.01 29 6 -0.05 -0.08 0.08 -0.07 -0.03 0.00 0.03 -0.02 0.03 30 6 -0.02 -0.08 0.04 -0.08 -0.02 -0.02 0.05 -0.02 0.04 31 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 0.00 0.01 32 6 0.01 -0.10 -0.01 0.07 -0.02 0.00 -0.07 0.01 -0.06 33 6 0.03 -0.12 -0.06 0.06 -0.03 -0.02 -0.06 0.00 -0.05 34 1 -0.10 -0.21 -0.04 -0.26 -0.02 -0.18 0.41 -0.08 0.23 35 1 -0.05 -0.14 -0.07 -0.35 0.07 -0.23 0.53 -0.08 0.30 36 9 0.03 0.14 0.00 0.01 0.04 -0.01 0.00 0.02 0.00 37 1 -0.07 -0.10 0.04 0.43 -0.11 0.29 -0.39 0.04 -0.21 38 1 -0.09 -0.21 -0.01 0.31 -0.13 0.21 -0.27 0.00 -0.16 39 6 -0.10 0.02 0.02 0.08 0.02 -0.06 0.02 0.02 -0.03 40 6 -0.01 -0.07 0.00 0.02 -0.01 0.05 0.01 -0.02 0.03 41 6 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 42 6 0.00 0.01 0.00 -0.01 0.02 -0.04 0.00 0.00 -0.02 43 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 44 6 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 47 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 50 1 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.00 0.02 0.02 51 8 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 0.01 -0.04 0.00 0.00 -0.02 53 1 0.02 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.00 0.00 54 1 -0.01 -0.03 0.03 -0.02 0.03 -0.05 0.00 0.02 -0.03 55 1 0.01 0.00 -0.04 -0.05 0.03 -0.04 -0.03 0.01 0.00 56 8 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 57 1 0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 0.02 0.02 0.01 -0.05 0.00 0.00 -0.02 0.01 -0.01 59 1 -0.03 0.05 -0.08 -0.05 0.12 -0.07 -0.03 0.08 -0.05 60 1 -0.18 -0.18 0.10 0.20 -0.07 0.05 0.09 -0.07 0.06 61 1 0.11 0.01 0.01 0.01 0.04 -0.02 0.00 0.01 -0.01 70 71 72 A A A Frequencies -- 836.0098 841.5767 854.7934 Red. masses -- 3.1723 2.3186 2.3862 Frc consts -- 1.3063 0.9675 1.0273 IR Inten -- 44.0232 10.3617 41.0787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 3 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.03 0.03 -0.05 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.03 5 1 -0.02 -0.02 0.02 0.00 0.00 0.00 0.02 0.04 -0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 7 1 -0.03 0.02 0.01 0.00 -0.01 -0.01 0.04 0.04 0.06 8 1 -0.05 -0.03 -0.06 0.01 0.00 0.01 0.03 0.03 0.03 9 1 -0.01 0.05 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.03 10 6 -0.06 -0.02 -0.08 0.01 0.00 0.02 0.03 -0.01 -0.03 11 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.01 -0.02 0.03 12 6 -0.05 0.05 -0.02 0.01 -0.01 -0.01 -0.05 0.00 -0.07 13 7 -0.07 0.07 0.07 0.02 -0.01 -0.01 -0.05 0.00 0.04 14 6 0.00 0.00 -0.09 0.00 0.00 0.02 -0.02 -0.03 -0.02 15 7 -0.04 -0.08 0.06 0.00 0.01 -0.01 0.03 0.00 0.01 16 7 0.09 -0.03 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 1 -0.07 -0.10 0.02 0.01 0.01 0.00 0.03 0.05 -0.01 19 1 0.01 0.14 -0.02 0.00 -0.02 0.00 0.00 -0.03 0.00 20 1 -0.06 -0.01 0.00 0.01 0.00 0.00 0.03 0.03 0.00 21 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 24 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 25 1 0.01 -0.05 -0.03 0.00 0.01 0.01 0.00 0.02 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.03 0.06 -0.03 0.02 -0.02 0.02 0.11 0.02 0.06 29 6 0.00 -0.05 0.11 0.00 0.02 -0.04 -0.11 -0.01 0.06 30 6 0.03 -0.03 0.09 -0.01 0.01 -0.04 -0.11 0.02 0.03 31 6 -0.07 0.00 -0.04 0.03 0.00 0.02 0.08 -0.03 0.05 32 6 0.06 -0.03 -0.04 -0.03 0.01 0.01 -0.02 -0.01 -0.11 33 6 0.06 -0.06 -0.06 -0.03 0.02 0.02 -0.01 -0.05 -0.12 34 1 -0.15 -0.12 -0.12 0.10 0.04 0.07 0.25 -0.16 0.08 35 1 -0.15 0.03 -0.15 0.12 -0.03 0.10 0.45 -0.02 0.20 36 9 0.03 0.08 0.00 -0.01 -0.03 0.00 -0.01 0.07 -0.01 37 1 -0.44 0.07 -0.21 0.17 -0.03 0.08 0.47 -0.02 0.34 38 1 -0.36 -0.09 -0.15 0.13 0.04 0.05 0.19 -0.14 0.20 39 6 0.15 -0.05 -0.02 -0.03 0.03 0.01 0.03 -0.04 0.02 40 6 0.02 0.08 -0.03 0.03 -0.03 0.00 -0.01 0.05 -0.04 41 6 -0.02 0.03 0.02 0.01 0.02 0.00 -0.01 0.00 0.00 42 6 -0.04 0.07 -0.02 -0.08 0.16 0.00 0.00 -0.01 0.01 43 6 0.00 0.02 0.00 -0.01 0.05 0.02 0.01 0.00 -0.01 44 6 -0.03 -0.04 -0.04 -0.09 -0.11 -0.13 0.01 0.00 0.00 45 6 0.01 0.02 0.00 0.04 0.05 0.00 0.00 0.00 0.00 46 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.01 47 1 0.00 -0.01 -0.06 -0.01 -0.05 -0.18 0.00 0.01 0.02 48 8 0.02 0.00 0.02 0.05 0.01 0.05 0.00 0.00 -0.01 49 1 0.01 -0.05 -0.05 0.01 -0.12 -0.10 0.01 0.01 0.01 50 1 -0.01 -0.05 -0.05 -0.04 -0.18 -0.17 0.01 -0.01 0.00 51 8 0.02 0.00 0.03 0.03 0.00 0.06 0.00 0.00 0.00 52 1 0.02 0.01 0.01 0.03 0.01 0.03 0.00 0.00 0.02 53 1 0.12 -0.02 -0.01 0.25 -0.03 -0.01 0.00 0.01 0.00 54 1 -0.13 -0.10 0.06 -0.36 -0.29 0.21 0.02 0.01 0.00 55 1 0.00 0.02 -0.23 0.06 0.02 -0.53 0.01 -0.01 0.04 56 8 -0.02 -0.09 0.02 0.00 -0.07 0.03 -0.01 -0.01 0.00 57 1 -0.03 -0.07 0.00 0.00 -0.10 -0.02 -0.01 0.00 0.00 58 1 -0.03 -0.05 0.05 0.11 -0.07 0.08 -0.01 -0.01 0.00 59 1 -0.01 -0.14 0.09 0.07 0.08 -0.05 0.02 -0.15 0.10 60 1 0.13 0.22 -0.19 -0.03 -0.06 0.07 -0.02 0.15 -0.12 61 1 -0.01 0.07 0.02 0.00 -0.01 0.00 -0.01 -0.05 -0.01 73 74 75 A A A Frequencies -- 860.9640 872.0079 894.7272 Red. masses -- 3.5005 2.7357 2.5061 Frc consts -- 1.5288 1.2256 1.1820 IR Inten -- 14.1957 0.3650 12.7780 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.11 0.00 0.01 0.04 0.01 0.00 0.00 0.00 2 6 0.01 -0.07 0.13 0.01 -0.01 0.03 0.00 0.00 0.00 3 1 -0.07 -0.23 0.25 -0.03 -0.06 0.07 0.00 0.00 0.00 4 1 -0.03 -0.01 -0.04 -0.01 0.01 -0.03 0.00 0.00 -0.01 5 1 -0.07 -0.12 0.09 -0.02 -0.03 0.02 0.00 0.00 0.00 6 6 -0.01 -0.04 -0.13 -0.02 -0.01 -0.05 -0.01 0.00 0.00 7 1 -0.15 -0.18 -0.25 0.01 -0.07 -0.09 0.02 0.00 0.01 8 1 -0.12 -0.12 -0.12 0.03 0.01 0.04 0.02 0.02 0.02 9 1 -0.02 0.02 0.09 0.00 -0.07 -0.07 0.00 -0.03 -0.04 10 6 -0.09 0.08 -0.03 0.04 0.03 0.08 0.02 0.00 0.02 11 6 0.02 0.09 0.06 -0.04 0.00 -0.14 -0.03 0.00 -0.04 12 6 -0.03 0.06 -0.06 0.02 0.00 0.09 0.01 0.00 0.02 13 7 -0.02 0.03 0.04 0.00 -0.03 -0.05 0.02 -0.02 -0.02 14 6 0.00 0.00 -0.04 0.01 -0.02 0.06 0.01 0.00 0.01 15 7 -0.06 -0.09 0.04 0.03 0.04 -0.05 0.02 0.02 -0.01 16 7 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 18 1 -0.06 -0.09 0.02 0.03 0.04 -0.01 0.02 0.03 -0.01 19 1 0.01 0.13 -0.02 0.00 -0.04 0.01 0.00 -0.04 0.01 20 1 -0.06 -0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 21 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.06 -0.04 0.04 -0.03 0.01 -0.01 -0.01 0.00 0.00 29 6 0.04 0.02 -0.12 0.01 -0.01 0.00 0.00 0.00 0.00 30 6 0.01 -0.02 -0.11 0.02 -0.01 0.00 0.00 0.00 0.00 31 6 0.05 0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 32 6 -0.09 0.01 0.07 0.01 0.01 0.01 0.00 0.00 0.00 33 6 -0.08 0.05 0.08 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.09 0.11 0.12 -0.03 0.01 -0.02 0.00 0.00 0.00 35 1 0.22 -0.12 0.21 -0.08 0.03 -0.04 -0.02 0.00 -0.01 36 9 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.26 -0.14 0.10 -0.10 0.00 -0.06 -0.03 0.00 -0.02 38 1 0.18 0.09 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 39 6 0.11 -0.06 -0.01 -0.01 -0.13 0.14 -0.03 -0.05 0.06 40 6 0.00 0.06 -0.03 -0.04 0.13 -0.10 -0.01 0.05 -0.06 41 6 -0.02 0.02 0.02 0.00 -0.02 -0.05 0.03 0.04 0.03 42 6 0.00 -0.01 -0.02 0.00 -0.04 0.09 0.02 0.09 -0.03 43 6 0.01 -0.01 -0.01 0.03 0.04 -0.02 0.01 -0.06 0.02 44 6 0.03 0.02 0.03 0.00 -0.02 -0.10 -0.01 -0.01 0.23 45 6 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.00 0.10 -0.05 46 8 0.00 0.00 0.00 -0.02 0.02 0.02 0.03 -0.04 -0.04 47 1 0.00 0.02 0.04 -0.01 -0.01 0.01 0.03 0.02 -0.04 48 8 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.03 49 1 0.01 0.02 0.00 0.04 0.02 0.08 -0.12 -0.13 -0.29 50 1 0.01 0.06 0.05 0.02 -0.21 -0.15 -0.05 0.54 0.34 51 8 0.00 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.11 52 1 0.00 0.01 -0.01 0.01 -0.04 0.11 -0.04 0.10 -0.10 53 1 -0.02 0.00 0.00 0.03 0.05 0.04 0.11 -0.14 -0.19 54 1 0.07 0.05 -0.04 -0.02 -0.02 0.06 0.02 -0.15 0.12 55 1 -0.04 0.01 0.05 0.11 -0.06 0.13 0.00 0.04 -0.30 56 8 -0.01 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.07 0.02 57 1 -0.01 -0.02 0.01 -0.02 0.07 0.00 -0.03 -0.02 -0.02 58 1 -0.07 -0.01 0.01 0.06 0.00 -0.04 0.10 -0.05 0.09 59 1 -0.05 -0.14 0.07 0.18 -0.42 0.33 0.06 -0.16 0.11 60 1 0.05 0.14 -0.16 -0.13 0.46 -0.28 -0.11 0.18 -0.11 61 1 0.03 0.21 0.04 0.00 0.03 -0.05 0.00 -0.02 -0.03 76 77 78 A A A Frequencies -- 910.0051 914.5445 944.2671 Red. masses -- 3.2858 3.2374 1.1577 Frc consts -- 1.6031 1.5954 0.6082 IR Inten -- 3.5288 21.6022 1.9627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.01 -0.01 -0.15 -0.02 -0.01 0.00 -0.03 2 6 0.00 0.02 -0.07 0.00 0.03 -0.12 -0.06 -0.04 -0.03 3 1 0.02 0.16 -0.16 0.04 0.27 -0.27 0.17 0.28 -0.28 4 1 0.01 0.03 0.01 0.01 0.05 0.04 0.05 -0.19 0.42 5 1 0.02 0.02 0.03 0.04 0.03 0.07 0.14 0.10 0.06 6 6 0.01 0.01 0.08 0.02 0.01 0.13 0.06 0.04 -0.02 7 1 0.09 0.15 0.19 0.14 0.26 0.33 -0.22 -0.22 -0.25 8 1 0.04 0.04 -0.02 0.05 0.07 -0.06 -0.13 -0.10 0.08 9 1 0.00 0.01 -0.06 0.00 0.04 -0.09 0.04 0.13 0.43 10 6 0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.02 11 6 -0.02 0.05 -0.01 -0.01 0.09 0.01 0.00 0.00 -0.01 12 6 0.01 0.07 0.01 0.00 0.15 0.00 0.00 0.00 0.00 13 7 0.01 0.02 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 7 -0.01 -0.05 -0.01 -0.02 -0.12 0.00 0.00 0.00 -0.01 16 7 -0.03 0.02 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 17 6 -0.02 -0.02 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 18 1 0.03 0.03 -0.01 0.06 0.05 -0.02 0.00 0.01 0.00 19 1 -0.01 -0.09 0.01 -0.02 -0.15 0.02 0.00 -0.01 0.00 20 1 0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 21 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.02 0.00 0.02 0.05 0.00 0.00 0.00 0.00 29 6 0.02 0.00 -0.03 0.04 -0.01 -0.06 0.00 0.00 0.00 30 6 0.02 -0.03 -0.04 0.03 -0.06 -0.08 0.00 0.00 0.00 31 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 32 6 -0.03 -0.01 0.04 -0.06 -0.03 0.07 0.00 0.00 0.00 33 6 -0.02 0.01 0.03 -0.03 0.01 0.06 0.00 0.00 0.00 34 1 -0.02 0.01 0.03 -0.07 0.03 0.04 0.00 0.00 0.00 35 1 0.00 -0.06 0.03 0.03 -0.12 0.08 0.00 0.00 0.00 36 9 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 37 1 0.00 -0.08 -0.01 0.03 -0.16 0.00 0.00 0.00 0.00 38 1 0.02 0.00 -0.03 0.03 0.00 -0.07 0.00 0.00 0.00 39 6 0.01 -0.01 0.02 0.07 -0.04 0.00 0.00 0.00 0.00 40 6 0.03 0.01 -0.02 -0.01 0.05 -0.02 0.00 0.01 0.00 41 6 0.01 0.05 0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 42 6 -0.10 0.08 -0.01 0.05 -0.05 0.00 0.00 0.00 0.00 43 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.27 0.04 -0.01 -0.14 -0.01 -0.01 0.00 0.00 0.00 45 6 -0.09 -0.08 -0.01 0.05 0.03 0.01 0.00 0.00 0.00 46 8 -0.04 0.05 0.09 0.02 -0.02 -0.04 0.00 0.00 0.00 47 1 -0.04 0.16 0.35 0.02 -0.08 -0.18 0.00 0.00 0.00 48 8 -0.09 -0.04 -0.10 0.05 0.03 0.05 0.00 0.00 0.00 49 1 0.36 -0.01 -0.09 -0.19 0.03 0.09 0.00 0.00 0.00 50 1 0.40 -0.06 -0.09 -0.22 0.00 0.03 0.00 0.00 0.00 51 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 1 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 53 1 0.02 0.01 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 54 1 -0.08 -0.07 0.09 0.08 0.07 -0.07 0.00 0.00 0.00 55 1 -0.20 0.06 -0.24 0.09 -0.03 0.17 0.00 0.00 0.00 56 8 -0.01 -0.07 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 57 1 -0.01 -0.06 0.00 0.00 0.02 0.01 0.00 0.01 0.00 58 1 0.11 -0.05 0.11 -0.11 0.03 -0.05 0.00 0.00 0.00 59 1 0.05 -0.07 0.03 -0.03 -0.16 0.10 0.01 -0.04 0.03 60 1 -0.03 0.03 -0.02 0.03 0.07 -0.09 0.00 0.00 0.00 61 1 0.01 -0.16 -0.05 0.02 -0.27 -0.08 0.04 -0.03 0.38 79 80 81 A A A Frequencies -- 953.2369 960.1634 971.6792 Red. masses -- 1.3012 1.3262 2.6897 Frc consts -- 0.6966 0.7204 1.4962 IR Inten -- 2.5793 1.3460 12.7548 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 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 1 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.05 -0.04 4 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 5 1 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 7 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.05 0.06 8 1 0.01 0.01 0.02 0.00 0.00 0.01 -0.03 -0.02 -0.07 9 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 0.02 10 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.03 0.01 12 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 13 7 -0.01 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 15 7 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.01 16 7 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 -0.03 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 18 1 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 -0.03 0.01 19 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.09 -0.01 20 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.03 24 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.01 25 1 0.00 0.02 0.02 0.00 0.03 0.03 0.00 0.01 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 0.01 29 6 -0.06 0.01 -0.03 -0.10 0.02 -0.05 0.00 0.00 0.00 30 6 0.04 -0.01 0.02 0.07 -0.01 0.04 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 6 0.06 -0.01 0.04 -0.05 0.01 -0.03 0.01 0.00 0.00 33 6 -0.09 0.01 -0.05 0.07 -0.01 0.03 -0.01 0.00 -0.01 34 1 0.56 -0.08 0.32 -0.37 0.05 -0.22 0.06 -0.01 0.03 35 1 -0.42 0.06 -0.23 0.29 -0.03 0.17 -0.04 0.01 -0.02 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.27 0.04 -0.16 -0.40 0.06 -0.24 -0.01 0.00 0.00 38 1 0.38 -0.04 0.24 0.56 -0.06 0.36 0.02 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 41 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.11 -0.11 -0.11 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.04 0.15 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.10 0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.12 0.04 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 -0.04 46 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.05 48 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 49 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.02 -0.21 -0.32 50 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.18 0.20 0.03 51 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.06 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.14 53 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.28 0.00 -0.14 54 1 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.39 -0.09 0.10 55 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.37 -0.15 0.19 56 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.12 -0.01 57 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.06 -0.13 0.02 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 -0.15 59 1 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.13 0.05 0.02 60 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.12 -0.04 0.07 61 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 82 83 84 A A A Frequencies -- 975.3778 977.4703 1006.0986 Red. masses -- 3.1456 1.5579 1.3948 Frc consts -- 1.7632 0.8770 0.8318 IR Inten -- 116.9539 1.0548 45.5085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.00 -0.01 0.01 -0.12 0.00 -0.01 0.00 2 6 -0.03 0.01 0.08 0.04 -0.12 0.04 0.00 0.00 -0.01 3 1 0.05 -0.22 0.18 -0.12 0.20 -0.09 -0.01 0.02 -0.01 4 1 0.02 -0.16 0.06 -0.06 0.17 0.02 0.00 0.02 -0.01 5 1 0.04 0.11 -0.24 -0.09 -0.28 0.51 -0.01 -0.01 0.03 6 6 -0.05 0.04 -0.05 -0.02 0.12 0.06 0.01 0.00 0.00 7 1 0.02 -0.21 -0.22 0.08 -0.18 -0.14 0.00 0.02 0.02 8 1 0.13 0.12 0.32 0.19 0.20 0.49 -0.01 -0.01 -0.03 9 1 0.01 -0.18 -0.10 0.06 -0.15 0.00 0.00 0.02 0.01 10 6 0.11 -0.09 -0.03 -0.01 0.01 -0.02 -0.01 0.01 0.00 11 6 0.00 -0.09 0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 7 -0.05 0.18 0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 14 6 0.10 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 15 7 0.06 -0.16 -0.02 0.00 0.01 0.00 -0.01 0.02 0.00 16 7 -0.10 0.11 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 17 6 -0.08 -0.07 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.16 0.15 -0.06 -0.01 -0.01 0.00 0.00 -0.02 -0.01 19 1 -0.06 -0.42 0.05 0.00 0.03 0.00 -0.01 0.00 -0.01 20 1 0.16 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 21 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 22 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.09 0.08 -0.08 23 1 0.02 0.06 0.08 0.00 0.00 0.00 0.08 0.51 0.54 24 1 0.02 -0.08 -0.04 0.00 0.00 0.00 0.18 -0.42 -0.22 25 1 0.01 -0.01 0.04 0.00 0.00 0.00 0.11 -0.35 0.00 26 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.05 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 28 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 29 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 -0.02 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 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 34 1 -0.07 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 35 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.06 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 38 1 -0.12 0.02 -0.07 0.00 0.00 0.00 0.03 0.01 0.02 39 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 40 6 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.09 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 55 1 0.07 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.01 56 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 59 1 0.01 0.10 -0.04 -0.01 0.04 -0.03 -0.01 0.04 -0.03 60 1 0.08 0.01 0.02 -0.01 0.03 -0.02 -0.01 0.04 -0.04 61 1 0.02 -0.01 -0.04 -0.03 0.02 -0.31 -0.01 0.01 0.00 85 86 87 A A A Frequencies -- 1011.7261 1015.8187 1035.7958 Red. masses -- 1.3324 1.1106 2.6797 Frc consts -- 0.8036 0.6752 1.6939 IR Inten -- 12.1330 34.4960 7.1818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.01 4 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 7 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.02 0.00 16 7 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.01 0.04 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 20 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 16 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.11 0.06 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 23 1 -0.16 -0.18 0.07 -0.02 -0.05 -0.03 -0.01 -0.01 0.00 24 1 -0.22 -0.49 -0.35 -0.03 -0.01 -0.01 -0.01 -0.02 -0.02 25 1 -0.02 0.44 0.53 -0.01 0.06 0.04 0.00 0.02 0.02 26 8 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 8 -0.04 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 29 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.15 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 -0.05 -0.18 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.18 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.14 34 1 -0.01 -0.01 0.01 0.02 0.00 0.01 0.18 0.19 -0.29 35 1 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.13 0.34 0.35 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.01 0.00 0.02 0.00 -0.01 0.00 0.28 0.25 -0.36 38 1 -0.04 -0.01 -0.04 0.00 0.00 0.00 -0.16 0.27 0.23 39 6 0.00 0.00 0.00 0.02 -0.05 0.03 0.00 0.00 -0.01 40 6 0.00 0.00 0.00 0.02 -0.05 0.04 -0.01 0.01 0.01 41 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 0.01 -0.01 -0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 51 8 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 -0.02 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 56 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.04 0.00 58 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 59 1 0.01 -0.06 0.04 -0.11 0.57 -0.39 -0.02 -0.01 0.02 60 1 0.01 -0.05 0.04 -0.16 0.54 -0.40 0.03 -0.01 0.01 61 1 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 88 89 90 A A A Frequencies -- 1044.4670 1079.9655 1084.5538 Red. masses -- 2.4446 3.0312 3.0364 Frc consts -- 1.5713 2.0830 2.1043 IR Inten -- 17.3637 2.8918 68.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 8 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.01 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 0.03 -0.02 -0.01 0.00 -0.01 -0.02 0.02 12 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 13 7 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 15 7 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 16 7 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.04 0.00 29 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 30 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 33 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.03 -0.02 0.03 0.00 0.00 0.00 -0.03 -0.03 0.03 35 1 0.01 -0.05 -0.02 0.00 -0.01 0.00 0.00 -0.03 0.00 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 -0.04 0.03 0.00 0.00 0.00 -0.02 -0.05 0.01 38 1 0.03 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.03 -0.02 39 6 0.00 -0.04 -0.04 0.00 -0.01 0.01 -0.01 -0.02 -0.05 40 6 -0.14 0.05 0.07 -0.01 0.02 -0.01 -0.12 0.00 0.10 41 6 0.15 -0.09 0.01 0.09 -0.16 0.18 0.14 0.10 -0.10 42 6 0.10 0.03 -0.06 -0.21 -0.04 -0.13 -0.07 -0.04 0.09 43 6 -0.14 0.08 0.11 0.12 0.05 -0.13 0.19 -0.04 0.09 44 6 0.04 -0.10 -0.01 -0.02 -0.01 0.03 -0.02 0.03 -0.06 45 6 -0.02 0.03 -0.01 0.00 0.04 -0.02 0.02 -0.04 0.01 46 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 47 1 0.00 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.03 -0.06 48 8 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 49 1 0.09 -0.18 -0.25 -0.21 0.05 0.07 0.07 0.06 0.12 50 1 0.30 -0.05 -0.14 -0.03 0.12 0.06 -0.32 -0.01 0.09 51 8 -0.01 -0.01 0.00 0.04 -0.02 0.05 -0.05 0.04 -0.13 52 1 -0.04 0.07 -0.29 0.07 -0.05 0.26 0.00 -0.07 0.32 53 1 -0.17 0.09 0.12 0.17 0.01 -0.17 0.15 -0.04 0.00 54 1 -0.19 0.07 -0.17 -0.27 0.19 -0.30 -0.36 0.05 -0.04 55 1 0.24 0.00 -0.02 -0.38 0.04 0.04 -0.32 0.01 0.01 56 8 0.02 0.02 0.00 0.02 0.09 -0.02 0.01 -0.09 0.01 57 1 -0.06 0.49 -0.04 -0.03 0.35 -0.05 -0.09 0.37 -0.07 58 1 0.04 -0.09 -0.02 0.13 -0.23 0.25 0.06 0.14 -0.16 59 1 -0.32 -0.04 0.05 -0.05 -0.05 0.02 -0.30 0.03 0.01 60 1 0.05 0.06 -0.07 -0.04 0.06 -0.06 0.12 -0.03 0.02 61 1 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.02 -0.01 91 92 93 A A A Frequencies -- 1102.5902 1104.6047 1114.9513 Red. masses -- 3.9224 3.3971 2.1417 Frc consts -- 2.8095 2.4422 1.5686 IR Inten -- 16.7565 58.3202 20.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.00 0.00 0.01 0.12 -0.01 -0.07 2 6 0.02 -0.04 -0.02 0.00 0.02 0.01 -0.08 0.02 0.04 3 1 -0.04 0.12 -0.09 0.01 -0.05 0.04 0.15 -0.11 0.03 4 1 -0.02 0.09 0.01 0.00 -0.01 -0.03 0.05 -0.27 0.20 5 1 -0.03 -0.11 0.20 0.00 0.03 -0.07 0.11 0.19 -0.24 6 6 0.03 -0.04 0.02 -0.01 0.02 -0.02 -0.03 0.02 0.03 7 1 -0.01 0.12 0.13 0.00 -0.07 -0.07 0.11 0.01 0.04 8 1 -0.07 -0.08 -0.21 0.03 0.03 0.10 0.12 0.11 0.11 9 1 -0.02 0.10 0.01 0.01 -0.05 0.00 0.00 -0.10 -0.13 10 6 -0.04 0.11 0.02 0.01 -0.07 -0.01 0.02 0.08 0.01 11 6 0.00 0.10 -0.01 -0.03 -0.05 0.00 0.04 0.05 -0.02 12 6 -0.04 -0.11 0.01 0.00 0.05 0.00 0.05 -0.05 -0.01 13 7 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.05 0.00 14 6 0.10 0.06 0.00 -0.03 -0.02 0.00 -0.08 0.03 0.01 15 7 -0.01 -0.06 -0.01 0.01 0.05 0.00 -0.07 -0.07 0.01 16 7 0.07 0.20 -0.05 -0.02 -0.07 0.02 -0.01 -0.06 0.01 17 6 -0.06 -0.15 0.04 0.02 0.05 -0.02 0.05 0.03 -0.01 18 1 0.02 -0.14 -0.04 0.00 0.07 0.01 -0.09 -0.09 0.04 19 1 -0.09 -0.22 -0.03 0.03 0.07 0.02 0.04 0.23 -0.02 20 1 0.05 0.04 -0.05 -0.01 -0.02 0.02 -0.10 -0.02 0.00 21 16 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 22 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 23 1 0.00 -0.05 -0.04 0.00 0.01 0.01 0.01 0.02 0.01 24 1 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 25 1 -0.01 0.06 0.03 0.00 -0.02 -0.01 0.00 0.00 -0.01 26 8 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.04 27 8 -0.06 -0.03 0.01 0.02 0.01 0.00 0.05 0.03 -0.01 28 6 -0.04 -0.20 0.01 0.02 0.10 0.00 -0.01 -0.08 -0.02 29 6 -0.02 -0.01 0.04 0.01 0.01 -0.02 -0.02 -0.02 0.03 30 6 -0.01 0.07 0.04 0.01 -0.04 -0.02 -0.01 0.05 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 32 6 0.03 0.06 -0.04 -0.02 -0.02 0.02 0.00 0.01 -0.01 33 6 0.02 -0.02 -0.04 -0.01 0.01 0.01 0.00 0.01 0.00 34 1 0.11 0.13 -0.13 -0.06 -0.09 0.07 0.06 0.14 -0.08 35 1 0.02 0.24 0.03 0.00 -0.08 0.00 0.01 -0.05 -0.03 36 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.07 0.23 -0.05 -0.04 -0.13 0.03 0.08 0.22 -0.08 38 1 -0.07 0.19 0.12 0.04 -0.07 -0.05 -0.03 -0.04 0.01 39 6 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.03 0.00 0.03 40 6 0.00 -0.01 0.01 0.03 -0.03 0.02 -0.02 -0.01 0.00 41 6 0.03 0.12 0.00 0.01 0.22 -0.01 0.02 0.02 0.00 42 6 -0.02 -0.07 0.00 -0.03 -0.12 0.02 -0.01 -0.01 0.00 43 6 0.02 0.09 0.00 -0.02 0.16 -0.12 0.01 0.01 0.00 44 6 0.01 -0.07 0.01 0.02 -0.12 0.05 0.00 -0.01 0.00 45 6 -0.01 0.05 -0.02 -0.03 0.11 -0.03 0.00 0.01 0.00 46 8 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.02 0.06 0.00 0.00 0.00 48 8 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 49 1 -0.14 -0.06 -0.08 -0.35 -0.07 -0.13 -0.03 0.00 -0.01 50 1 0.15 0.04 -0.05 0.40 0.09 -0.11 0.02 0.01 -0.01 51 8 0.00 -0.01 0.00 0.04 -0.05 0.08 0.00 0.00 0.00 52 1 0.01 -0.01 0.08 0.05 -0.02 0.15 0.00 -0.01 0.03 53 1 -0.06 0.11 0.01 -0.14 0.19 -0.09 -0.01 0.02 0.00 54 1 -0.01 0.12 -0.11 0.18 0.14 -0.08 -0.01 0.02 -0.02 55 1 -0.07 -0.02 0.18 -0.08 -0.04 0.29 -0.04 0.00 0.02 56 8 0.00 -0.08 -0.01 -0.01 -0.13 -0.01 0.00 -0.01 0.00 57 1 -0.04 0.09 -0.01 -0.05 0.06 0.01 -0.01 0.07 -0.01 58 1 -0.04 0.19 -0.06 0.02 0.31 -0.08 0.03 0.03 0.00 59 1 -0.17 -0.07 -0.02 -0.06 0.04 -0.06 -0.07 0.00 -0.03 60 1 -0.14 -0.07 -0.02 0.02 -0.06 0.05 -0.14 0.03 -0.04 61 1 -0.04 0.05 0.00 0.00 0.02 0.03 0.26 -0.49 -0.17 94 95 96 A A A Frequencies -- 1126.1681 1128.5909 1130.8114 Red. masses -- 2.4491 1.5487 2.5065 Frc consts -- 1.8300 1.1622 1.8884 IR Inten -- 3.1105 20.7461 36.9693 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.25 0.05 -0.01 -0.01 -0.03 0.00 -0.10 2 6 0.05 0.01 -0.12 -0.03 0.02 0.01 -0.02 0.01 0.05 3 1 -0.05 0.26 -0.22 0.06 -0.06 0.03 0.01 -0.13 0.12 4 1 -0.02 0.25 -0.10 0.02 -0.10 0.05 0.01 -0.09 0.01 5 1 0.00 -0.07 0.20 0.04 0.09 -0.12 -0.01 0.03 -0.11 6 6 -0.10 0.01 -0.09 -0.02 0.02 0.00 0.04 0.01 0.03 7 1 0.05 -0.22 -0.23 0.04 -0.04 -0.04 -0.03 0.06 0.06 8 1 0.11 0.09 0.25 0.06 0.06 0.11 -0.05 -0.04 -0.07 9 1 -0.02 -0.28 -0.22 0.01 -0.07 -0.05 0.01 0.11 0.12 10 6 -0.01 0.00 -0.07 0.00 -0.01 0.00 0.00 -0.05 0.03 11 6 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.01 -0.02 12 6 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 13 7 0.00 0.02 0.00 0.03 -0.03 -0.01 0.00 -0.02 0.00 14 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 15 7 0.00 -0.02 0.01 -0.03 0.02 0.01 0.02 0.03 0.00 16 7 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 17 6 0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 18 1 -0.02 0.00 0.01 -0.03 -0.06 0.01 0.02 0.05 0.00 19 1 0.01 0.04 0.00 0.00 0.07 -0.02 0.00 -0.02 0.01 20 1 -0.02 -0.01 0.01 -0.04 0.00 -0.01 0.01 -0.02 0.01 21 16 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 24 1 0.00 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.01 25 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 26 8 -0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 27 8 0.03 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 28 6 0.00 -0.02 -0.01 -0.03 0.01 0.04 0.02 0.03 -0.03 29 6 -0.01 -0.01 0.01 0.03 0.06 -0.02 -0.01 -0.03 0.01 30 6 0.00 0.02 0.01 0.00 -0.06 -0.02 0.00 0.03 0.01 31 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 32 6 0.00 -0.01 0.00 0.02 0.05 -0.03 -0.02 -0.04 0.02 33 6 0.00 0.01 0.00 0.00 -0.06 -0.02 0.00 0.04 0.02 34 1 0.03 0.08 -0.04 -0.11 -0.32 0.13 0.07 0.19 -0.07 35 1 0.00 -0.08 -0.03 -0.02 0.46 0.15 0.01 -0.33 -0.10 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.05 0.12 -0.05 -0.17 -0.41 0.19 0.10 0.23 -0.12 38 1 -0.01 -0.07 -0.02 -0.02 0.38 0.11 0.03 -0.28 -0.09 39 6 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.02 40 6 0.03 0.00 -0.02 0.04 0.00 -0.02 0.10 0.00 -0.06 41 6 -0.01 0.02 0.06 -0.02 0.01 0.05 -0.05 0.04 0.13 42 6 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.01 -0.05 -0.09 43 6 0.03 0.02 0.08 0.02 0.01 0.07 0.05 0.05 0.17 44 6 0.00 -0.03 -0.03 0.00 -0.02 -0.02 0.00 -0.07 -0.05 45 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.03 46 8 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 0.04 47 1 0.00 -0.03 -0.05 0.00 -0.03 -0.05 -0.01 -0.07 -0.11 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.04 -0.04 0.02 -0.03 -0.03 0.03 -0.09 -0.09 50 1 -0.06 0.00 0.01 -0.05 0.00 0.01 -0.11 0.00 0.01 51 8 -0.02 0.01 -0.04 -0.01 0.01 -0.03 -0.03 0.02 -0.08 52 1 -0.02 0.02 -0.04 -0.02 0.02 -0.05 -0.04 0.04 -0.11 53 1 0.01 0.04 0.12 0.01 0.03 0.10 0.01 0.10 0.27 54 1 -0.08 0.08 -0.12 -0.05 0.06 -0.09 -0.10 0.16 -0.24 55 1 -0.04 0.01 0.07 -0.02 0.01 0.06 -0.08 0.02 0.15 56 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 57 1 0.01 -0.07 0.01 0.01 -0.10 0.01 0.04 -0.27 0.04 58 1 -0.08 0.04 0.02 -0.07 0.03 0.02 -0.16 0.12 0.05 59 1 -0.04 -0.02 -0.04 0.02 -0.02 -0.02 0.07 -0.06 -0.04 60 1 -0.15 0.00 -0.05 -0.04 0.00 -0.01 -0.09 -0.03 0.00 61 1 0.08 -0.07 0.40 0.10 -0.17 -0.04 -0.06 0.09 -0.15 97 98 99 A A A Frequencies -- 1134.9152 1149.5003 1163.4739 Red. masses -- 5.4664 2.1773 1.7106 Frc consts -- 4.1484 1.6951 1.3643 IR Inten -- 184.6787 32.3837 8.6489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.04 -0.05 0.03 -0.01 -0.03 0.02 0.00 2 6 0.03 -0.03 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.00 3 1 -0.08 0.01 0.03 -0.05 0.07 -0.04 -0.03 0.03 -0.01 4 1 -0.03 0.10 -0.07 -0.02 0.08 -0.01 -0.01 0.05 -0.02 5 1 -0.07 -0.11 0.12 -0.03 -0.08 0.13 -0.02 -0.05 0.06 6 6 0.06 -0.03 0.02 0.03 -0.03 0.01 0.02 -0.01 0.00 7 1 -0.09 0.10 0.09 -0.04 0.08 0.08 -0.03 0.04 0.03 8 1 -0.12 -0.12 -0.21 -0.07 -0.07 -0.16 -0.04 -0.04 -0.07 9 1 0.00 0.18 0.15 -0.01 0.10 0.04 0.00 0.05 0.03 10 6 0.00 -0.01 0.02 0.01 0.04 0.01 0.01 0.02 0.00 11 6 0.01 0.00 -0.01 0.06 0.03 -0.02 0.06 0.00 -0.02 12 6 0.01 -0.01 -0.01 0.08 -0.03 -0.02 0.06 -0.01 -0.02 13 7 -0.01 0.04 0.01 -0.02 0.10 0.01 -0.02 0.06 0.01 14 6 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 -0.02 0.00 15 7 0.07 -0.03 -0.02 0.03 -0.08 -0.01 0.02 -0.04 -0.01 16 7 -0.01 0.02 0.01 -0.04 -0.13 0.07 -0.04 -0.09 -0.05 17 6 -0.01 0.00 0.01 -0.02 0.09 -0.11 0.02 0.07 0.12 18 1 -0.06 -0.11 -0.01 0.14 0.58 0.07 -0.01 -0.45 -0.18 19 1 -0.01 -0.08 -0.01 0.09 0.00 0.22 -0.10 -0.18 -0.24 20 1 0.00 0.02 -0.01 0.02 -0.40 0.18 0.16 0.68 -0.22 21 16 -0.13 -0.04 -0.15 0.02 0.01 0.02 0.01 0.01 0.02 22 6 0.04 0.00 0.04 -0.02 0.01 -0.01 -0.01 0.00 0.00 23 1 -0.01 -0.09 -0.08 0.01 0.05 0.04 0.00 0.01 0.00 24 1 -0.08 0.21 0.10 0.03 -0.05 -0.02 0.01 -0.03 -0.01 25 1 -0.06 0.24 0.10 0.02 -0.08 -0.03 0.01 -0.05 -0.03 26 8 -0.06 -0.09 0.27 0.01 0.01 -0.04 0.00 0.01 -0.04 27 8 0.27 0.15 -0.03 -0.02 -0.02 0.00 -0.02 -0.01 0.00 28 6 -0.02 -0.01 0.01 -0.02 -0.05 -0.01 -0.01 0.01 -0.01 29 6 0.01 0.03 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 30 6 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 31 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.03 -0.01 0.02 0.03 -0.02 0.00 0.00 0.00 33 6 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 34 1 -0.07 -0.16 0.07 -0.03 -0.08 0.02 -0.03 -0.06 0.03 35 1 -0.01 0.24 0.08 0.00 0.18 0.05 0.00 0.04 0.02 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.08 -0.18 0.08 -0.05 -0.09 0.06 -0.03 -0.06 0.03 38 1 -0.02 0.20 0.06 -0.05 0.22 0.07 -0.02 0.07 0.02 39 6 -0.02 0.01 0.01 -0.04 0.01 0.03 -0.04 0.01 0.02 40 6 0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 41 6 -0.01 0.02 0.04 0.01 0.01 0.02 0.00 0.01 0.01 42 6 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 43 6 0.02 0.02 0.05 0.01 0.01 0.02 0.01 0.01 0.01 44 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 45 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 46 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.02 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.03 0.00 0.00 50 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 8 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 53 1 0.00 0.03 0.08 -0.02 0.02 0.04 -0.02 0.02 0.03 54 1 -0.02 0.05 -0.07 0.01 0.02 -0.03 0.02 0.01 -0.02 55 1 -0.04 0.01 0.04 -0.04 0.01 0.01 -0.04 0.01 0.00 56 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 -0.02 0.04 0.02 0.03 0.02 0.02 0.04 0.01 0.01 59 1 0.00 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 0.00 -0.02 60 1 -0.04 -0.02 0.02 -0.15 -0.02 0.00 -0.10 0.00 0.00 61 1 -0.19 0.31 -0.04 -0.09 0.15 0.00 -0.05 0.08 0.00 100 101 102 A A A Frequencies -- 1187.9895 1191.5810 1200.9301 Red. masses -- 2.3610 1.1577 1.6697 Frc consts -- 1.9632 0.9685 1.4188 IR Inten -- 299.5089 33.1434 17.6086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.07 0.11 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.02 3 1 0.01 0.02 -0.02 0.00 -0.01 0.01 0.07 0.17 -0.19 4 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.07 0.27 5 1 0.01 0.00 0.02 0.00 0.00 -0.01 0.09 0.01 0.17 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.07 0.02 7 1 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.12 0.14 0.19 8 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.06 0.03 -0.18 9 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.06 -0.03 -0.27 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.07 0.01 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 15 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 16 7 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 18 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.07 0.08 -0.05 19 1 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.15 0.02 20 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.10 0.03 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 29 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.03 -0.03 0.05 0.00 0.00 0.00 34 1 -0.01 -0.01 0.01 -0.19 -0.35 0.24 -0.02 -0.03 0.02 35 1 0.00 0.01 0.01 -0.05 0.50 0.22 -0.01 0.01 0.01 36 9 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 37 1 0.01 0.01 -0.01 0.20 0.40 -0.25 0.01 0.01 -0.01 38 1 0.01 -0.03 -0.01 0.08 -0.41 -0.19 0.01 -0.06 -0.03 39 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 40 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 41 6 0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.01 42 6 0.00 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 43 6 -0.03 0.03 -0.05 0.00 0.00 0.00 0.04 -0.01 0.04 44 6 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 45 6 0.13 -0.04 -0.15 0.00 0.00 0.00 -0.02 0.05 0.00 46 8 -0.01 0.09 0.19 0.00 0.00 0.00 0.00 -0.01 -0.02 47 1 -0.02 -0.31 -0.65 0.00 0.00 0.01 0.00 0.02 0.07 48 8 -0.06 -0.03 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 49 1 -0.27 0.05 0.05 0.02 0.00 -0.01 -0.26 0.07 0.11 50 1 -0.29 0.20 0.21 0.00 0.00 0.00 0.20 -0.05 -0.11 51 8 0.00 -0.02 0.04 0.00 0.00 0.00 -0.01 0.01 -0.03 52 1 -0.02 0.07 -0.17 0.00 0.00 0.00 0.01 -0.03 0.08 53 1 -0.15 0.08 0.01 0.01 -0.01 -0.01 -0.13 0.10 0.22 54 1 0.16 -0.05 0.10 -0.01 0.00 0.00 0.19 -0.02 0.06 55 1 0.00 0.00 -0.04 0.02 0.00 0.01 -0.28 0.06 -0.11 56 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 57 1 -0.01 0.06 -0.01 0.00 0.01 0.00 0.03 -0.17 0.03 58 1 0.08 -0.05 0.00 -0.01 0.00 0.00 0.16 -0.07 0.05 59 1 0.05 0.04 0.02 -0.01 0.00 0.00 0.18 0.06 0.05 60 1 0.08 0.02 0.01 -0.01 -0.01 0.00 0.21 0.05 0.05 61 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.08 0.00 103 104 105 A A A Frequencies -- 1204.7578 1216.1774 1243.8701 Red. masses -- 1.5033 1.9673 2.0341 Frc consts -- 1.2856 1.7144 1.8543 IR Inten -- 18.5830 6.7871 14.3922 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.01 -0.01 0.10 0.00 -0.04 -0.04 0.02 2 6 -0.04 -0.04 -0.01 -0.02 -0.05 -0.01 0.04 0.02 0.00 3 1 0.06 0.10 -0.12 0.01 0.12 -0.12 -0.06 -0.03 0.06 4 1 0.00 -0.06 0.19 -0.02 0.02 0.14 0.00 0.07 -0.12 5 1 0.07 0.02 0.09 0.04 -0.03 0.14 -0.06 -0.05 0.01 6 6 -0.03 -0.04 0.02 -0.01 -0.05 0.01 0.04 0.02 -0.01 7 1 0.09 0.09 0.13 0.04 0.12 0.14 -0.08 -0.04 -0.07 8 1 0.05 0.03 -0.11 0.01 -0.01 -0.16 -0.06 -0.06 0.01 9 1 -0.04 -0.03 -0.19 -0.05 0.04 -0.13 0.03 0.04 0.13 10 6 -0.01 0.00 0.00 0.06 -0.01 -0.01 0.05 0.13 -0.01 11 6 -0.04 -0.03 0.00 0.06 -0.03 -0.02 0.09 -0.08 -0.01 12 6 -0.01 0.00 0.00 0.02 -0.02 -0.01 -0.06 -0.01 0.01 13 7 0.02 0.00 0.00 -0.04 0.01 0.01 0.03 0.05 0.00 14 6 0.02 -0.01 -0.01 -0.05 -0.01 0.02 -0.01 -0.09 0.00 15 7 -0.01 0.03 0.00 0.04 -0.04 -0.01 -0.09 0.00 0.02 16 7 0.02 -0.04 0.00 -0.09 0.10 0.00 0.05 0.03 -0.01 17 6 -0.04 0.03 0.01 0.11 -0.07 -0.02 -0.02 -0.02 0.00 18 1 0.09 0.09 -0.07 -0.26 -0.26 0.19 0.04 0.05 -0.01 19 1 -0.03 -0.20 0.02 0.08 0.55 -0.07 -0.01 -0.02 0.02 20 1 0.13 0.07 0.00 -0.37 -0.15 -0.01 0.03 -0.03 0.01 21 16 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 27 8 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.07 -0.01 0.00 0.04 0.01 29 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.01 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.01 -0.01 -0.05 -0.08 0.06 -0.01 -0.01 0.01 35 1 0.00 -0.01 -0.01 -0.01 -0.04 0.01 0.00 -0.03 0.00 36 9 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 -0.01 -0.05 0.01 -0.01 -0.03 0.00 38 1 0.00 0.00 0.00 0.02 -0.08 -0.04 0.02 -0.09 -0.04 39 6 0.01 0.01 0.00 -0.03 0.01 0.02 -0.06 -0.01 0.01 40 6 0.04 0.00 -0.01 -0.01 -0.01 -0.01 -0.07 -0.02 0.00 41 6 0.01 0.04 0.04 0.01 0.01 0.02 0.02 0.02 0.04 42 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 43 6 -0.04 0.01 -0.04 -0.01 0.01 0.00 -0.01 0.02 0.01 44 6 -0.01 0.05 0.01 0.00 0.01 0.00 -0.02 0.01 0.00 45 6 0.01 -0.06 0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 46 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 48 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.38 -0.11 -0.16 0.09 -0.03 -0.04 0.17 -0.07 -0.10 50 1 -0.24 0.05 0.12 -0.05 0.01 0.02 -0.08 0.00 0.03 51 8 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 52 1 -0.01 0.04 -0.11 0.00 0.01 -0.03 -0.01 0.03 -0.11 53 1 0.21 -0.13 -0.26 0.05 -0.02 -0.04 0.18 -0.03 -0.02 54 1 -0.24 0.05 -0.11 -0.04 0.02 -0.04 0.04 0.05 -0.08 55 1 0.37 -0.08 0.17 0.07 -0.02 0.05 0.11 -0.03 0.13 56 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.02 57 1 -0.02 0.11 -0.02 0.00 0.00 0.00 0.04 -0.25 0.02 58 1 -0.12 0.14 -0.05 0.05 0.06 0.00 0.55 0.27 0.04 59 1 -0.05 -0.03 -0.03 -0.02 -0.01 -0.02 0.26 0.13 0.05 60 1 -0.01 -0.03 0.01 -0.05 0.00 0.02 0.21 0.14 0.05 61 1 0.05 0.08 0.00 -0.04 0.22 0.02 0.03 -0.28 -0.03 106 107 108 A A A Frequencies -- 1255.0032 1266.2584 1272.3773 Red. masses -- 1.9134 1.3947 2.7184 Frc consts -- 1.7756 1.3176 2.5930 IR Inten -- 29.8820 45.5992 42.9553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.06 0.02 0.01 2 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 3 1 -0.02 0.00 0.01 -0.02 0.01 0.00 -0.06 0.02 0.01 4 1 0.00 0.02 -0.02 0.00 0.03 -0.02 -0.01 0.08 -0.06 5 1 -0.01 -0.02 0.03 -0.01 -0.02 0.02 -0.04 -0.06 0.06 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 7 1 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 0.02 0.00 8 1 -0.02 -0.02 -0.03 -0.02 -0.02 -0.01 -0.05 -0.05 -0.05 9 1 0.01 0.03 0.02 0.00 0.02 0.02 0.01 0.06 0.06 10 6 0.03 0.06 0.00 0.03 0.02 -0.01 0.11 0.06 -0.02 11 6 0.11 -0.06 -0.05 -0.04 -0.03 0.01 -0.09 -0.10 0.01 12 6 -0.04 -0.06 0.01 -0.03 0.04 0.01 -0.12 0.08 0.03 13 7 -0.01 0.02 0.01 0.05 0.03 -0.01 0.14 0.08 -0.03 14 6 -0.02 -0.06 0.00 0.02 -0.02 0.00 0.05 -0.09 -0.01 15 7 -0.08 0.01 0.02 -0.01 0.00 0.00 -0.07 0.02 0.02 16 7 0.08 0.04 -0.01 -0.05 -0.02 0.00 -0.10 -0.04 0.01 17 6 -0.04 -0.02 0.00 0.03 0.01 0.00 0.06 0.02 0.00 18 1 0.09 0.10 -0.04 -0.05 -0.06 0.03 -0.11 -0.12 0.06 19 1 -0.02 -0.10 0.04 0.02 0.08 -0.02 0.04 0.18 -0.05 20 1 0.09 -0.03 0.02 -0.06 0.01 -0.01 -0.13 0.02 -0.02 21 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 24 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 25 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 26 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 27 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 28 6 0.02 0.11 0.01 -0.01 -0.05 0.00 -0.02 -0.09 0.01 29 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 30 6 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.02 31 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 32 6 -0.02 -0.02 0.02 0.01 0.01 -0.01 0.02 0.02 -0.02 33 6 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 34 1 -0.05 -0.08 0.05 0.03 0.06 -0.04 0.08 0.15 -0.09 35 1 -0.01 -0.09 -0.01 0.00 0.05 0.00 0.01 0.09 0.01 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 1 -0.03 -0.11 0.02 0.02 0.05 -0.02 0.03 0.10 -0.03 38 1 0.03 -0.16 -0.07 -0.01 0.06 0.02 -0.01 0.08 0.03 39 6 -0.03 0.04 0.05 0.01 -0.02 -0.03 0.03 0.00 -0.01 40 6 0.06 -0.01 -0.03 0.01 0.00 0.00 0.06 0.01 -0.01 41 6 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.00 0.01 0.02 42 6 0.02 0.02 0.03 0.00 0.00 -0.01 0.01 0.02 0.03 43 6 0.01 0.00 0.00 0.01 0.09 0.01 -0.01 -0.08 -0.01 44 6 0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.02 0.02 0.01 45 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 -0.02 46 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 47 1 0.00 0.01 0.03 -0.01 0.05 0.10 0.00 -0.03 -0.06 48 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 49 1 -0.02 0.00 0.00 0.37 -0.21 -0.27 -0.35 0.19 0.26 50 1 -0.03 0.02 0.02 -0.32 0.10 0.16 0.26 -0.07 -0.13 51 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 52 1 0.01 -0.03 0.09 0.03 -0.04 0.15 -0.01 0.02 -0.08 53 1 -0.18 0.05 -0.02 -0.30 0.16 -0.06 0.15 -0.12 0.03 54 1 0.00 -0.03 0.05 0.32 -0.03 0.09 -0.32 0.00 -0.05 55 1 -0.10 0.03 -0.09 -0.23 0.05 -0.08 0.17 -0.03 0.02 56 8 0.02 0.00 0.01 0.02 0.00 0.01 0.00 -0.01 0.00 57 1 -0.05 0.33 -0.03 -0.03 0.22 -0.01 -0.02 0.10 -0.02 58 1 -0.51 -0.26 0.00 -0.16 -0.22 0.07 -0.36 0.01 -0.07 59 1 -0.25 -0.10 -0.11 0.24 0.08 0.05 -0.09 -0.04 -0.03 60 1 -0.43 -0.13 -0.04 0.11 0.01 0.00 -0.03 -0.04 -0.02 61 1 0.03 -0.14 -0.03 -0.01 -0.03 0.01 -0.02 -0.10 0.01 109 110 111 A A A Frequencies -- 1286.4824 1294.1664 1314.2074 Red. masses -- 4.1307 1.1937 1.3793 Frc consts -- 4.0279 1.1779 1.4036 IR Inten -- 144.0613 55.7779 2.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 11 6 -0.04 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 13 7 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 15 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 7 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.01 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 29 6 -0.06 -0.09 0.08 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.04 0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.07 0.39 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 32 6 0.01 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.02 -0.11 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.15 -0.49 0.15 -0.01 -0.02 0.01 -0.01 -0.02 0.01 35 1 0.05 -0.16 -0.13 0.00 -0.01 0.00 0.00 -0.01 0.00 36 9 -0.03 -0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.12 -0.16 0.16 0.00 0.00 0.00 0.00 0.01 0.00 38 1 -0.01 -0.56 -0.11 0.00 0.00 0.00 0.00 0.02 0.01 39 6 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 40 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 -0.04 0.04 -0.01 0.00 0.00 0.03 42 6 0.01 0.00 0.00 -0.08 -0.02 -0.03 0.01 0.03 0.01 43 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 -0.02 -0.03 44 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.08 -0.05 -0.06 45 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.02 -0.06 46 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.02 -0.02 47 1 0.00 0.00 0.00 0.00 0.02 0.06 -0.04 0.25 0.57 48 8 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.02 0.05 49 1 0.00 0.00 0.00 -0.10 0.05 0.08 -0.32 0.12 0.16 50 1 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.40 0.19 0.23 51 8 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 -0.01 0.02 52 1 0.00 -0.01 0.02 -0.05 0.08 -0.32 -0.02 0.03 -0.13 53 1 -0.03 0.00 -0.02 0.42 -0.07 0.27 -0.20 0.06 0.06 54 1 -0.03 0.00 -0.01 0.35 -0.07 0.11 -0.22 0.00 -0.03 55 1 -0.01 0.00 -0.01 0.21 -0.06 0.19 0.13 -0.01 0.00 56 8 0.00 0.00 0.00 0.03 -0.02 0.01 0.00 -0.01 -0.01 57 1 0.00 -0.02 0.01 -0.07 0.48 -0.08 0.00 0.01 0.00 58 1 -0.02 0.01 -0.01 -0.05 -0.22 0.13 -0.04 0.17 -0.08 59 1 0.01 -0.01 0.01 0.23 0.09 0.04 0.13 0.05 0.03 60 1 0.03 0.00 0.00 0.03 -0.01 0.00 0.05 0.02 0.00 61 1 0.00 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 112 113 114 A A A Frequencies -- 1318.6467 1328.6527 1337.6836 Red. masses -- 1.3878 1.3016 9.9693 Frc consts -- 1.4218 1.3538 10.5105 IR Inten -- 7.5435 0.1664 147.1728 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 -0.01 0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 4 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 5 1 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 8 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 9 1 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.02 0.00 10 6 0.04 -0.04 -0.01 0.00 0.02 0.00 -0.02 0.02 0.01 11 6 0.02 0.01 -0.01 -0.03 -0.02 0.00 0.04 0.00 -0.01 12 6 -0.04 0.03 0.01 0.00 0.00 0.01 -0.03 -0.08 0.00 13 7 0.03 0.00 -0.01 0.01 0.00 0.00 -0.03 -0.04 0.00 14 6 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 0.07 0.00 15 7 -0.04 0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 16 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 18 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.18 -0.11 0.07 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.20 0.08 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.08 0.04 21 16 -0.01 0.00 0.01 0.00 0.00 0.00 -0.22 -0.16 0.23 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.04 23 1 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.15 -0.11 0.14 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.15 -0.13 25 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.04 0.06 0.19 26 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.10 0.13 -0.35 27 8 0.01 0.01 0.00 0.00 0.00 0.00 0.31 0.17 -0.07 28 6 -0.03 -0.02 0.05 0.05 -0.01 -0.08 -0.03 0.08 0.07 29 6 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 -0.03 -0.04 30 6 0.01 0.02 -0.01 -0.01 -0.04 0.01 0.03 0.01 -0.04 31 6 0.00 0.00 0.00 -0.04 0.02 0.08 -0.05 0.00 0.09 32 6 0.01 -0.01 -0.02 0.00 0.04 0.01 0.00 -0.05 -0.01 33 6 0.00 0.00 -0.01 0.01 0.02 -0.01 0.04 0.06 -0.05 34 1 0.07 0.13 -0.09 -0.21 -0.43 0.26 -0.06 -0.14 0.07 35 1 0.00 0.09 0.03 0.04 -0.37 -0.17 0.01 -0.15 -0.06 36 9 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 37 1 -0.03 -0.05 0.03 0.17 0.31 -0.20 0.03 0.01 -0.05 38 1 0.02 -0.11 -0.05 -0.06 0.47 0.19 0.02 0.03 -0.01 39 6 0.03 0.05 0.05 0.02 0.01 0.01 0.00 -0.02 -0.02 40 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 0.02 41 6 0.03 -0.02 -0.06 0.01 -0.01 -0.02 0.00 0.00 0.02 42 6 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 43 6 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 44 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.08 0.19 0.00 0.01 0.03 0.00 -0.01 -0.01 48 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.03 -0.04 0.02 -0.01 -0.02 -0.01 0.01 0.01 50 1 -0.17 0.06 0.09 -0.03 0.01 0.01 0.01 0.00 -0.01 51 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.03 0.05 -0.22 -0.01 0.02 -0.07 0.01 -0.01 0.04 53 1 0.20 0.03 0.15 0.08 0.00 0.03 -0.05 0.00 -0.02 54 1 0.29 -0.03 0.09 0.08 0.00 0.02 -0.04 0.00 -0.01 55 1 -0.06 -0.01 0.03 -0.05 0.00 0.00 0.03 0.00 0.00 56 8 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 57 1 0.03 -0.23 0.03 0.01 -0.10 0.01 0.00 0.03 0.00 58 1 0.26 -0.11 0.05 0.03 -0.05 0.01 0.00 0.07 -0.02 59 1 -0.61 -0.23 -0.14 -0.19 -0.07 -0.04 0.25 0.11 0.08 60 1 -0.08 0.00 0.03 -0.01 0.00 0.00 -0.21 -0.10 -0.08 61 1 -0.04 0.15 0.02 0.01 -0.06 -0.02 0.05 -0.16 -0.03 115 116 117 A A A Frequencies -- 1341.9573 1346.4188 1356.0447 Red. masses -- 3.3444 1.7307 1.5187 Frc consts -- 3.5485 1.8486 1.6453 IR Inten -- 9.0955 37.4579 0.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.01 0.02 -0.02 -0.01 0.03 0.11 2 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.02 3 1 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.02 0.07 -0.08 4 1 0.00 -0.03 0.01 0.00 0.02 -0.02 -0.02 0.01 0.09 5 1 0.02 0.03 -0.04 -0.01 -0.02 0.01 0.06 0.04 0.03 6 6 -0.02 0.00 0.00 0.00 -0.01 0.01 0.06 0.01 -0.03 7 1 0.05 0.01 0.02 0.00 0.01 0.02 -0.12 -0.04 -0.09 8 1 0.04 0.03 0.05 0.02 0.01 -0.02 -0.11 -0.11 -0.05 9 1 -0.01 -0.03 -0.01 -0.01 0.01 -0.03 0.04 0.06 0.11 10 6 0.04 -0.06 -0.01 0.00 -0.01 0.00 -0.04 0.03 0.00 11 6 0.10 0.04 -0.01 -0.01 -0.01 -0.01 -0.05 -0.02 0.02 12 6 -0.03 0.06 -0.01 0.00 -0.02 -0.01 0.03 -0.03 -0.01 13 7 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 14 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.03 0.00 15 7 -0.04 0.00 0.01 0.00 0.00 0.00 0.04 -0.01 -0.01 16 7 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 21 16 0.01 0.01 -0.02 0.02 0.01 -0.02 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.02 0.02 0.00 0.01 0.02 0.01 24 1 0.01 0.00 0.01 0.02 0.02 0.02 0.01 0.02 0.01 25 1 0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.01 26 8 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.00 0.00 0.00 27 8 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 28 6 -0.11 -0.02 0.18 -0.05 0.02 0.09 -0.03 0.03 0.05 29 6 0.03 -0.13 -0.09 0.01 -0.05 -0.04 0.01 -0.02 -0.02 30 6 0.05 0.07 -0.07 0.03 0.03 -0.04 0.02 0.02 -0.02 31 6 -0.10 0.04 0.18 -0.04 0.01 0.07 -0.02 0.00 0.03 32 6 0.03 -0.07 -0.08 0.01 -0.05 -0.03 0.00 -0.04 -0.01 33 6 0.06 0.08 -0.09 0.03 0.04 -0.04 0.02 0.03 -0.02 34 1 0.00 -0.09 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 35 1 0.04 -0.10 -0.09 0.01 -0.01 -0.01 0.00 0.03 0.02 36 9 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.09 0.14 -0.11 0.00 -0.01 -0.01 -0.02 -0.05 0.02 38 1 0.01 0.16 0.04 0.01 0.00 -0.01 0.01 -0.05 -0.03 39 6 -0.05 0.01 0.04 0.03 -0.04 -0.07 -0.01 0.01 0.01 40 6 -0.01 -0.06 -0.06 -0.02 0.06 0.08 0.02 -0.02 -0.03 41 6 -0.05 0.02 0.03 0.05 -0.02 0.00 0.01 0.00 0.00 42 6 0.00 0.03 -0.03 0.01 -0.02 0.03 0.03 -0.02 0.02 43 6 0.01 -0.04 0.02 -0.01 0.03 -0.01 -0.01 0.02 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 46 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.03 -0.06 0.00 0.02 0.04 0.00 0.01 0.02 48 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.05 0.02 0.03 0.03 -0.01 -0.02 0.01 0.00 0.00 50 1 0.03 -0.02 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 51 8 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 52 1 0.04 -0.07 0.27 -0.04 0.06 -0.22 -0.03 0.04 -0.16 53 1 -0.33 0.04 -0.01 0.27 -0.05 -0.03 0.16 -0.04 -0.06 54 1 -0.12 -0.01 -0.03 0.05 0.01 0.02 -0.02 0.02 -0.02 55 1 0.30 -0.03 0.07 -0.28 0.04 -0.07 -0.21 0.03 -0.06 56 8 0.02 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 57 1 -0.04 0.29 -0.04 0.03 -0.21 0.02 0.00 -0.02 0.00 58 1 0.09 0.01 0.07 -0.10 0.10 -0.10 -0.16 -0.05 -0.03 59 1 0.04 -0.02 -0.06 0.31 0.18 0.17 -0.09 -0.06 -0.05 60 1 0.31 0.18 0.12 -0.57 -0.30 -0.21 0.30 0.13 0.08 61 1 -0.09 0.32 0.06 0.03 -0.07 0.14 0.02 -0.28 -0.71 118 119 120 A A A Frequencies -- 1362.1121 1368.0503 1370.4983 Red. masses -- 1.3381 1.2540 1.7358 Frc consts -- 1.4627 1.3828 1.9209 IR Inten -- 31.9634 10.6992 2.7414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 0.00 0.00 -0.03 -0.02 0.02 -0.08 2 6 0.00 -0.01 -0.01 0.02 0.01 0.00 0.05 0.01 0.00 3 1 -0.01 0.04 -0.03 -0.02 -0.03 0.04 -0.09 -0.07 0.10 4 1 -0.01 0.03 0.03 0.01 0.00 -0.03 0.03 0.04 -0.08 5 1 0.03 0.01 0.02 -0.03 -0.03 0.02 -0.10 -0.11 0.07 6 6 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 7 1 -0.07 -0.01 -0.03 0.02 0.01 0.02 0.02 0.02 0.05 8 1 -0.05 -0.05 -0.04 0.02 0.02 0.00 0.03 0.03 -0.03 9 1 0.01 0.05 0.04 -0.01 -0.01 -0.03 -0.02 0.00 -0.06 10 6 -0.01 0.00 0.00 -0.02 0.02 0.01 -0.06 0.08 0.02 11 6 -0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.10 -0.05 0.02 12 6 0.00 -0.03 0.00 0.00 -0.03 0.00 0.04 -0.07 -0.01 13 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 6 0.02 0.02 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 15 7 0.01 0.00 0.00 0.01 -0.01 0.00 0.07 -0.02 -0.01 16 7 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 17 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 18 1 -0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.02 19 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 20 1 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 21 16 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 -0.02 -0.01 -0.01 -0.10 -0.08 0.00 0.04 0.03 23 1 0.05 0.06 0.05 0.22 0.35 0.38 -0.07 -0.12 -0.15 24 1 0.02 0.08 0.03 0.08 0.46 0.17 -0.02 -0.18 -0.06 25 1 -0.03 0.06 0.05 -0.19 0.39 0.37 0.07 -0.15 -0.14 26 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 27 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 28 6 0.00 0.02 0.00 0.00 0.02 0.00 -0.02 0.04 0.04 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 30 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.02 -0.03 31 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 32 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 33 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.04 -0.02 34 1 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.01 35 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.03 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 1 -0.01 -0.03 0.01 -0.01 -0.02 0.00 -0.04 -0.09 0.04 38 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.07 -0.03 39 6 0.05 0.00 -0.02 -0.01 0.01 0.01 0.02 0.02 0.01 40 6 0.01 0.04 0.05 0.01 -0.01 -0.02 0.03 0.00 -0.01 41 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.02 42 6 -0.06 0.03 -0.05 0.01 0.00 0.00 0.00 0.00 -0.01 43 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 44 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.02 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 50 1 -0.04 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 51 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.06 -0.09 0.34 0.00 0.01 -0.03 0.01 -0.01 0.06 53 1 -0.31 0.09 0.17 0.02 -0.01 -0.03 -0.05 0.01 0.00 54 1 0.08 -0.04 0.03 -0.02 0.01 -0.01 -0.02 0.02 -0.03 55 1 0.47 -0.08 0.15 -0.04 0.01 -0.01 0.10 -0.02 0.04 56 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 57 1 0.01 -0.06 0.01 0.00 0.01 0.00 0.01 -0.08 0.01 58 1 0.30 -0.06 0.11 -0.03 -0.03 0.01 0.03 -0.22 0.12 59 1 -0.05 0.01 0.04 -0.04 -0.03 -0.03 -0.20 -0.08 -0.07 60 1 -0.34 -0.18 -0.10 0.13 0.07 0.04 0.24 0.12 0.05 61 1 0.03 -0.20 -0.30 0.04 -0.07 0.21 0.17 -0.42 0.55 121 122 123 A A A Frequencies -- 1381.1710 1404.8874 1407.8004 Red. masses -- 1.2619 1.7024 1.8025 Frc consts -- 1.4183 1.9797 2.1047 IR Inten -- 3.4418 20.2320 40.9111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 -0.10 0.00 -0.05 0.09 0.00 2 6 0.01 0.00 0.00 -0.03 0.03 -0.01 0.02 -0.03 0.01 3 1 -0.01 -0.01 0.01 0.09 -0.08 0.01 -0.07 0.09 -0.02 4 1 0.00 0.01 -0.01 0.04 -0.16 0.04 -0.04 0.16 -0.05 5 1 -0.01 -0.02 0.01 -0.02 0.02 0.01 0.03 -0.01 -0.03 6 6 0.00 0.00 0.00 -0.01 0.04 0.02 0.01 -0.04 -0.02 7 1 0.00 0.00 0.01 0.04 -0.12 -0.08 -0.03 0.13 0.09 8 1 0.00 0.00 0.00 -0.07 -0.01 -0.04 0.08 0.02 0.06 9 1 0.00 0.00 0.00 0.04 -0.16 -0.08 -0.04 0.16 0.10 10 6 -0.01 0.01 0.00 -0.07 0.09 0.02 0.09 -0.09 -0.02 11 6 -0.02 -0.01 0.00 0.01 -0.04 0.00 0.00 0.04 0.00 12 6 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 0.04 0.00 13 7 0.00 0.00 0.00 -0.01 0.04 0.01 0.01 -0.04 0.00 14 6 0.00 0.00 0.00 0.05 -0.07 -0.01 -0.09 0.06 0.02 15 7 0.01 0.00 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 16 7 0.00 0.00 0.00 -0.03 0.01 0.00 0.05 0.00 -0.01 17 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 18 1 0.00 0.00 0.00 -0.06 -0.04 0.04 0.09 0.07 -0.05 19 1 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.02 0.06 0.01 20 1 0.00 0.00 0.00 -0.07 -0.02 0.00 0.10 0.03 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 25 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 33 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 34 1 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.02 0.02 -0.02 35 1 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.03 -0.01 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 39 6 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 40 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 41 6 0.02 -0.08 0.04 0.03 0.05 -0.01 0.00 0.05 -0.01 42 6 -0.05 0.05 0.01 0.02 -0.02 0.03 0.04 -0.02 0.04 43 6 0.02 -0.02 -0.06 0.00 -0.03 -0.10 0.01 -0.02 -0.10 44 6 -0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.03 45 6 -0.02 0.01 0.03 -0.01 0.00 0.02 -0.02 0.00 0.02 46 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 47 1 0.01 -0.04 -0.10 0.01 -0.01 -0.04 0.01 -0.02 -0.06 48 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.10 -0.08 -0.11 0.11 -0.08 -0.12 0.11 -0.08 -0.11 50 1 -0.02 0.01 0.03 -0.05 0.02 0.05 -0.06 0.04 0.06 51 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 52 1 0.01 -0.01 0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.11 53 1 -0.01 0.14 0.49 0.01 0.16 0.56 0.02 0.15 0.55 54 1 0.20 -0.10 0.17 -0.27 0.12 -0.14 -0.34 0.13 -0.16 55 1 0.02 0.02 -0.04 0.05 -0.04 -0.06 -0.03 -0.02 -0.08 56 8 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 57 1 -0.01 0.10 -0.01 0.02 -0.14 0.02 0.00 -0.04 0.01 58 1 -0.21 0.60 -0.40 -0.07 -0.29 0.15 0.02 -0.25 0.16 59 1 -0.09 -0.03 -0.04 0.05 0.02 0.03 0.09 0.03 0.02 60 1 0.08 0.06 0.01 -0.02 -0.04 0.01 0.07 0.04 0.00 61 1 0.02 -0.07 0.06 -0.10 0.40 -0.09 0.08 -0.33 0.07 124 125 126 A A A Frequencies -- 1418.4823 1423.4815 1426.0823 Red. masses -- 1.2270 2.2045 2.7686 Frc consts -- 1.4546 2.6319 3.3174 IR Inten -- 7.9826 34.0189 500.1325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.06 -0.01 2 6 0.00 0.06 -0.08 0.00 0.00 0.00 0.02 -0.01 0.00 3 1 -0.08 -0.34 0.19 0.00 0.01 -0.01 -0.05 0.01 0.01 4 1 0.15 -0.24 0.34 -0.01 0.01 -0.01 0.00 0.05 0.00 5 1 -0.16 -0.14 0.37 0.01 0.01 -0.01 -0.01 -0.02 0.02 6 6 -0.02 -0.04 -0.08 0.00 0.00 -0.01 0.01 0.00 0.02 7 1 0.12 0.29 0.19 0.01 0.02 0.01 -0.06 -0.04 -0.03 8 1 0.21 0.07 0.32 0.02 0.01 0.02 -0.04 -0.02 -0.09 9 1 -0.06 0.17 0.36 0.00 0.01 0.02 0.00 0.02 -0.08 10 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.05 0.01 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.12 0.01 -0.03 12 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 0.01 0.01 13 7 -0.01 0.00 0.00 0.00 0.01 0.00 -0.06 -0.07 0.01 14 6 0.02 0.00 0.00 -0.05 -0.01 0.01 0.24 0.07 -0.05 15 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.03 0.02 16 7 -0.01 0.00 0.00 0.02 0.01 0.00 -0.10 -0.04 0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.08 -0.01 18 1 -0.01 -0.02 0.00 0.05 0.05 -0.02 -0.28 -0.27 0.07 19 1 0.00 -0.02 -0.01 -0.01 0.06 0.00 0.06 -0.39 0.03 20 1 -0.02 -0.01 0.01 0.04 0.02 -0.01 -0.20 -0.15 0.09 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 23 1 0.00 0.00 -0.01 -0.01 0.00 0.03 0.06 0.00 -0.16 24 1 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 -0.12 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.09 26 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 27 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 34 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.02 35 1 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.06 -0.04 36 9 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 0.01 0.04 0.05 -0.05 38 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.05 -0.04 39 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.03 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 41 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.07 -0.01 0.01 42 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 0.02 43 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.02 44 6 0.00 0.00 0.00 -0.11 0.06 0.09 -0.04 0.02 0.03 45 6 0.00 0.00 0.00 0.18 -0.06 -0.17 0.04 -0.02 -0.04 46 8 0.00 0.00 0.00 -0.06 0.01 0.04 -0.01 0.00 0.01 47 1 0.00 0.00 0.00 -0.05 0.20 0.44 -0.01 0.05 0.10 48 8 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.01 49 1 0.00 0.00 0.00 0.04 -0.12 -0.35 0.06 -0.05 -0.10 50 1 0.00 0.00 0.00 0.28 -0.41 -0.20 0.09 -0.09 -0.06 51 8 0.00 0.00 0.00 0.02 0.01 -0.03 -0.01 0.00 0.00 52 1 0.00 0.00 0.00 0.06 -0.06 0.36 -0.01 0.02 -0.07 53 1 0.00 0.00 0.00 0.13 -0.02 0.13 0.00 0.03 0.10 54 1 0.00 0.00 0.00 0.10 0.00 0.01 -0.15 0.04 -0.07 55 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.14 0.03 -0.07 56 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 57 1 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 0.21 -0.03 58 1 0.00 0.00 0.00 -0.15 -0.01 -0.03 0.18 0.08 0.03 59 1 0.01 0.01 0.00 0.03 0.01 0.00 0.03 0.00 -0.02 60 1 -0.02 -0.01 0.00 0.05 0.02 0.00 -0.04 0.03 0.02 61 1 0.00 0.00 -0.06 -0.01 0.03 0.00 0.13 -0.37 0.05 127 128 129 A A A Frequencies -- 1428.6346 1441.8353 1445.0841 Red. masses -- 4.0601 1.4018 1.8511 Frc consts -- 4.8823 1.7170 2.2775 IR Inten -- 36.6750 75.2388 26.6611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 2 6 0.02 0.01 -0.03 -0.01 -0.05 0.06 -0.01 -0.02 0.03 3 1 -0.08 -0.10 0.08 0.09 0.26 -0.16 0.06 0.13 -0.08 4 1 0.05 -0.03 0.11 -0.13 0.20 -0.27 -0.06 0.08 -0.14 5 1 -0.06 -0.08 0.14 0.15 0.13 -0.29 0.08 0.07 -0.15 6 6 0.02 0.01 0.03 -0.02 -0.04 -0.07 -0.01 -0.02 -0.04 7 1 -0.10 -0.11 -0.08 0.13 0.25 0.17 0.08 0.13 0.09 8 1 -0.09 -0.04 -0.17 0.21 0.08 0.27 0.11 0.05 0.15 9 1 0.02 -0.03 -0.18 -0.06 0.16 0.32 -0.03 0.07 0.18 10 6 -0.10 -0.05 0.02 -0.03 0.03 0.01 -0.03 0.03 0.01 11 6 0.10 -0.13 -0.03 0.03 -0.01 0.00 -0.05 -0.03 0.00 12 6 0.17 0.30 -0.03 0.02 0.01 0.00 0.03 0.01 0.00 13 7 -0.15 -0.04 0.03 -0.03 -0.01 0.01 -0.01 0.02 0.00 14 6 -0.03 -0.15 0.00 0.05 -0.02 -0.01 -0.01 -0.07 0.00 15 7 0.03 0.08 0.00 -0.02 0.02 0.00 0.01 0.02 0.00 16 7 0.04 0.07 -0.01 -0.01 0.00 0.00 0.01 0.02 0.00 17 6 0.00 -0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 18 1 -0.01 0.00 0.02 -0.11 -0.09 0.04 0.00 0.02 0.02 19 1 0.01 0.01 0.01 0.02 -0.16 0.02 0.00 0.02 0.00 20 1 -0.01 -0.01 -0.01 -0.07 -0.06 0.03 -0.01 0.01 -0.01 21 16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.07 -0.03 0.14 0.01 0.00 -0.02 -0.03 -0.01 0.05 24 1 -0.06 0.13 0.02 0.01 -0.01 0.00 -0.03 0.04 0.01 25 1 0.02 -0.01 0.09 0.00 0.00 -0.01 0.01 -0.01 0.02 26 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.02 -0.12 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.04 29 6 0.00 -0.09 -0.01 0.00 -0.02 0.00 -0.02 -0.07 0.01 30 6 -0.01 0.06 0.03 0.00 0.02 0.00 0.01 0.07 0.00 31 6 0.01 0.04 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.03 32 6 0.02 -0.02 -0.04 0.00 -0.02 0.00 -0.01 -0.07 0.00 33 6 -0.02 -0.02 0.03 0.00 0.02 0.00 0.00 0.06 0.01 34 1 0.05 0.12 -0.05 -0.02 -0.02 0.03 -0.07 -0.07 0.09 35 1 -0.01 0.22 0.07 -0.01 0.04 0.03 -0.04 0.14 0.10 36 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 1 0.00 0.09 0.02 -0.02 -0.02 0.03 -0.08 -0.09 0.11 38 1 -0.05 0.21 0.10 -0.01 0.03 0.02 -0.05 0.11 0.09 39 6 -0.04 0.02 0.01 -0.03 -0.01 0.00 0.05 0.03 0.01 40 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.03 0.01 0.01 41 6 0.04 0.00 0.00 0.08 0.02 0.00 -0.14 -0.03 0.00 42 6 -0.03 0.01 -0.01 -0.03 0.00 -0.01 0.06 0.00 0.02 43 6 -0.01 0.00 0.01 -0.03 0.00 0.01 0.05 -0.01 -0.01 44 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.01 0.01 45 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 46 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.02 0.04 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 49 1 -0.03 0.02 0.03 -0.04 0.02 0.02 0.08 -0.03 -0.02 50 1 -0.04 0.03 0.02 -0.05 0.02 0.03 0.09 -0.02 -0.05 51 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 52 1 0.01 -0.01 0.06 0.02 -0.03 0.12 -0.04 0.06 -0.23 53 1 0.00 -0.02 -0.06 0.05 -0.02 -0.01 -0.11 0.04 0.00 54 1 0.09 -0.03 0.04 0.11 -0.01 0.04 -0.18 0.01 -0.05 55 1 0.07 -0.01 0.04 0.11 -0.03 0.04 -0.18 0.04 -0.07 56 8 -0.01 0.01 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 57 1 0.01 -0.11 0.02 0.03 -0.20 0.03 -0.05 0.35 -0.05 58 1 -0.10 -0.01 -0.03 -0.27 -0.11 -0.02 0.47 0.21 0.03 59 1 -0.08 0.01 -0.03 0.04 0.02 0.01 -0.10 -0.04 -0.02 60 1 -0.15 -0.03 -0.02 0.07 0.04 0.01 -0.17 -0.09 -0.03 61 1 0.17 -0.50 0.03 0.01 0.01 0.00 -0.01 0.05 -0.01 130 131 132 A A A Frequencies -- 1454.0005 1472.7134 1475.2846 Red. masses -- 2.8445 1.3420 1.0725 Frc consts -- 3.5432 1.7149 1.3753 IR Inten -- 20.3419 86.1067 8.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.07 0.13 -0.08 0.00 0.00 0.00 -0.01 -0.01 0.01 4 1 -0.06 0.08 -0.16 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.07 0.07 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.13 0.09 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.11 0.04 0.14 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.03 0.06 0.18 0.00 0.00 -0.01 0.00 0.00 -0.01 10 6 -0.08 0.05 0.02 0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.02 -0.07 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 6 0.06 0.03 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 13 7 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.03 -0.05 0.01 0.00 0.01 0.00 0.01 0.01 0.00 15 7 0.07 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 7 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.05 0.08 0.02 0.00 0.00 -0.01 -0.06 -0.05 0.02 19 1 -0.01 0.10 -0.02 0.00 0.00 0.00 0.02 -0.09 0.02 20 1 0.00 0.06 -0.04 0.01 0.00 0.00 -0.03 -0.03 0.02 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.01 -0.03 23 1 -0.05 -0.03 0.07 0.00 0.00 0.00 -0.40 -0.25 0.52 24 1 -0.04 0.06 0.01 0.00 0.00 0.00 -0.48 0.35 0.02 25 1 0.02 -0.04 0.03 0.00 0.00 0.00 0.18 -0.30 -0.09 26 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 6 -0.08 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.00 29 6 0.05 0.13 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.02 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.05 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.18 0.22 -0.26 0.00 0.00 0.00 -0.01 -0.01 0.01 35 1 0.09 -0.25 -0.22 0.00 0.00 0.00 0.00 -0.01 0.00 36 9 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.17 0.22 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 0.09 -0.22 -0.21 0.00 0.00 0.00 0.00 -0.01 -0.01 39 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 -0.05 -0.02 0.00 0.04 0.01 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 43 6 0.02 0.00 0.00 0.10 -0.02 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 0.00 -0.10 -0.02 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.03 -0.02 -0.03 0.00 0.00 0.00 46 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.01 0.01 -0.01 0.04 0.09 0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 49 1 0.03 -0.01 0.00 0.40 -0.02 0.38 0.00 0.00 0.00 50 1 0.04 0.00 -0.02 0.37 0.42 -0.15 0.00 0.01 0.00 51 8 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 52 1 -0.02 0.02 -0.10 -0.06 0.08 -0.33 0.00 0.00 0.01 53 1 -0.06 0.02 -0.01 -0.34 0.09 -0.08 0.01 0.00 0.00 54 1 -0.05 -0.01 -0.01 0.04 0.02 0.02 0.00 0.00 0.00 55 1 -0.05 0.02 -0.02 0.16 -0.04 0.00 0.00 0.00 0.00 56 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 0.11 -0.01 0.02 -0.12 0.02 0.00 0.00 0.00 58 1 0.18 0.09 0.00 -0.13 -0.04 -0.02 -0.01 -0.01 0.00 59 1 -0.08 -0.02 -0.02 0.02 0.01 0.01 0.01 0.00 0.00 60 1 -0.10 -0.05 -0.01 0.03 0.02 0.00 0.02 0.01 0.00 61 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1482.7541 1486.9053 1500.5077 Red. masses -- 1.3041 1.4218 1.0588 Frc consts -- 1.6893 1.8521 1.4046 IR Inten -- 27.2214 113.3666 14.0302 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 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.02 0.04 -0.03 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.01 -0.01 0.00 13 7 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.12 0.03 -0.02 0.02 0.01 0.00 15 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 -0.06 -0.04 0.02 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 -0.01 -0.08 0.04 0.00 -0.01 0.00 18 1 0.01 0.02 0.00 0.44 0.39 -0.10 0.05 0.03 -0.02 19 1 0.00 0.02 -0.01 -0.13 0.59 -0.28 -0.02 0.06 -0.04 20 1 0.00 0.01 -0.01 0.05 0.27 -0.16 0.01 0.02 -0.01 21 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.03 -0.04 23 1 0.00 0.00 0.00 -0.02 -0.01 0.05 -0.24 -0.26 -0.14 24 1 0.00 0.00 0.00 -0.13 0.00 -0.02 0.51 0.19 0.13 25 1 0.00 0.00 0.00 -0.01 0.01 -0.11 0.21 -0.37 0.60 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.01 0.01 35 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 36 9 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 -0.01 -0.01 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 39 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 41 6 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.26 0.03 0.42 -0.01 0.00 -0.01 0.00 0.00 0.00 50 1 0.11 0.53 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 51 8 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.08 -0.11 0.45 0.00 0.00 -0.01 0.00 0.00 0.00 53 1 0.36 -0.08 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 54 1 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 55 1 -0.10 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 56 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.10 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 0.10 0.05 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 59 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.03 -0.06 0.00 0.00 -0.01 0.00 136 137 138 A A A Frequencies -- 1506.5130 1515.2063 1516.7620 Red. masses -- 1.0901 1.0634 1.0462 Frc consts -- 1.4577 1.4384 1.4181 IR Inten -- 1.9440 13.1400 1.4505 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 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 3 1 0.00 0.00 0.00 0.10 -0.14 0.04 0.28 -0.25 0.03 4 1 0.00 -0.01 0.00 -0.05 0.13 -0.02 -0.09 0.18 -0.12 5 1 0.00 0.00 0.00 0.17 0.11 0.12 0.30 0.18 0.27 6 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.02 7 1 0.00 0.00 0.00 -0.09 0.12 0.06 -0.29 0.25 0.12 8 1 0.00 0.00 0.00 -0.13 -0.11 0.12 -0.23 -0.21 0.31 9 1 0.00 0.00 0.00 0.04 -0.11 -0.05 0.06 -0.15 -0.19 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 7 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 0.01 0.00 0.00 -0.01 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.02 0.02 18 1 0.00 0.00 0.00 -0.29 0.18 0.37 0.14 -0.08 -0.17 19 1 0.00 0.00 0.00 0.17 0.05 0.49 -0.08 -0.02 -0.23 20 1 0.00 0.00 0.00 0.16 0.43 -0.27 -0.08 -0.19 0.12 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 24 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 0.00 0.00 0.00 0.00 -0.01 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 9 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 6 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.04 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 8 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 0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.27 0.59 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.24 -0.22 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.06 -0.02 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.01 -0.02 0.04 0.01 0.00 0.07 139 140 141 A A A Frequencies -- 1523.2997 1530.4772 1535.3455 Red. masses -- 1.0489 1.0464 1.0726 Frc consts -- 1.4340 1.4441 1.4897 IR Inten -- 1.9093 3.0113 82.9821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 2 6 0.01 -0.03 -0.03 -0.03 -0.01 -0.02 -0.01 0.00 0.00 3 1 -0.33 -0.11 0.15 0.21 -0.30 0.07 0.08 -0.06 0.00 4 1 -0.08 0.39 0.34 -0.10 0.25 -0.06 -0.02 0.04 -0.04 5 1 0.24 0.16 -0.12 0.33 0.21 0.26 0.07 0.04 0.06 6 6 -0.02 0.03 -0.01 -0.02 -0.02 0.03 -0.01 0.00 0.00 7 1 0.40 0.02 0.05 0.11 -0.30 -0.18 0.03 -0.06 -0.03 8 1 -0.19 -0.08 -0.15 0.33 0.27 -0.27 0.08 0.06 -0.05 9 1 0.12 -0.37 0.28 -0.11 0.33 0.06 -0.03 0.07 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 17 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.04 0.02 -0.01 18 1 0.05 -0.02 -0.05 0.01 0.09 0.05 0.00 -0.41 -0.29 19 1 -0.02 0.02 -0.05 -0.02 -0.07 -0.09 0.09 0.37 0.34 20 1 0.00 -0.05 0.03 -0.14 0.04 -0.03 0.62 -0.19 0.16 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 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 0.01 0.00 36 9 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 0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 -0.01 0.00 0.00 60 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 61 1 0.00 0.00 0.02 -0.02 -0.02 0.00 -0.01 0.01 0.00 142 143 144 A A A Frequencies -- 1543.9209 1560.8237 1574.7108 Red. masses -- 1.0929 3.0674 6.2718 Frc consts -- 1.5348 4.4028 9.1632 IR Inten -- 0.9134 176.2607 153.5233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 2 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.43 -0.01 -0.13 -0.09 0.02 0.02 -0.11 0.03 0.02 4 1 0.02 -0.26 -0.38 0.00 0.04 0.07 -0.01 0.05 0.09 5 1 -0.09 -0.08 0.26 0.02 0.02 -0.08 0.02 0.03 -0.13 6 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.43 -0.01 0.04 -0.09 0.02 0.00 -0.11 0.04 0.01 8 1 -0.16 -0.06 -0.22 0.04 0.01 0.08 0.06 0.02 0.13 9 1 0.10 -0.32 0.32 -0.02 0.06 -0.06 -0.03 0.07 -0.07 10 6 0.01 0.00 0.00 -0.02 0.07 0.01 -0.04 0.18 0.01 11 6 0.01 -0.02 0.00 0.03 -0.08 -0.01 0.11 -0.28 -0.04 12 6 -0.02 0.01 0.00 -0.08 -0.01 0.02 -0.15 0.22 0.04 13 7 0.00 -0.01 0.00 0.02 -0.04 -0.01 0.02 -0.14 -0.01 14 6 -0.02 0.04 0.00 -0.03 0.13 0.01 -0.10 0.33 0.03 15 7 0.01 -0.01 0.00 0.05 -0.06 -0.01 0.14 -0.15 -0.03 16 7 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 -0.04 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 18 1 -0.01 0.01 0.01 -0.02 0.03 0.03 -0.05 0.06 0.07 19 1 0.00 -0.04 -0.01 -0.01 -0.07 -0.01 -0.01 -0.19 -0.03 20 1 -0.03 0.00 0.00 -0.06 0.02 -0.01 -0.13 0.02 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.01 24 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 25 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.04 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.04 0.16 -0.01 -0.01 -0.15 0.00 29 6 0.00 -0.01 0.00 0.03 -0.12 -0.08 -0.02 0.04 0.04 30 6 0.00 0.00 0.01 -0.07 -0.07 0.10 0.03 0.06 -0.04 31 6 0.00 0.01 0.00 0.04 0.18 -0.03 0.00 -0.13 -0.04 32 6 0.00 0.00 0.00 0.03 -0.10 -0.08 -0.03 0.07 0.08 33 6 0.00 0.00 0.00 -0.06 -0.08 0.09 0.05 0.08 -0.07 34 1 0.01 0.01 0.00 0.15 0.37 -0.17 -0.12 -0.30 0.16 35 1 0.00 0.02 0.01 -0.01 0.38 0.12 -0.01 -0.25 -0.05 36 9 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.03 0.00 37 1 0.01 0.02 0.00 0.14 0.35 -0.14 -0.10 -0.20 0.11 38 1 0.00 0.03 0.01 -0.02 0.45 0.16 0.01 -0.23 -0.06 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 40 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.02 0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 8 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 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 1 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.02 0.00 59 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.08 0.01 -0.02 60 1 -0.01 0.00 0.00 -0.04 -0.02 0.00 -0.13 -0.06 -0.01 61 1 0.01 -0.09 0.00 -0.02 0.09 0.00 -0.05 0.19 0.00 145 146 147 A A A Frequencies -- 1599.0219 1643.9131 1667.4742 Red. masses -- 8.6484 7.3581 6.0436 Frc consts -- 13.0285 11.7158 9.9007 IR Inten -- 405.0235 24.7028 73.5413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.03 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.40 0.23 -0.07 -0.05 -0.02 0.01 0.02 0.02 0.00 11 6 -0.23 -0.12 0.04 0.05 0.00 -0.01 -0.01 -0.01 0.00 12 6 0.34 0.03 -0.08 -0.09 0.02 0.04 0.01 -0.03 0.00 13 7 -0.26 -0.19 0.05 0.04 0.00 -0.01 -0.02 -0.01 0.00 14 6 0.13 0.15 -0.02 -0.02 0.02 0.00 0.01 0.02 0.00 15 7 -0.27 -0.02 0.05 0.04 -0.01 -0.01 -0.01 0.00 0.00 16 7 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.14 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.03 0.15 -0.09 0.00 -0.01 0.01 0.00 0.00 0.00 21 16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.03 -0.03 -0.01 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 1 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 26 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.01 -0.02 0.18 -0.05 -0.28 0.04 0.19 -0.01 29 6 0.00 0.06 0.02 -0.08 0.15 0.18 -0.02 -0.29 -0.05 30 6 0.01 -0.03 -0.03 0.14 0.05 -0.22 0.10 0.28 -0.09 31 6 -0.04 0.03 0.08 -0.21 0.06 0.37 -0.04 -0.22 0.02 32 6 0.03 -0.04 -0.05 0.11 -0.13 -0.21 0.01 0.30 0.06 33 6 -0.02 -0.02 0.03 -0.12 -0.09 0.19 -0.09 -0.28 0.08 34 1 0.02 0.09 -0.04 0.08 0.34 -0.05 0.16 0.24 -0.23 35 1 0.02 0.09 0.00 0.08 0.28 -0.06 0.08 -0.30 -0.21 36 9 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 37 1 0.04 0.01 -0.06 -0.02 -0.29 -0.04 -0.17 -0.24 0.23 38 1 0.01 -0.09 -0.06 -0.04 -0.35 -0.02 -0.08 0.28 0.20 39 6 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 40 6 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.02 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 61 1 -0.18 0.44 0.03 0.02 -0.04 0.00 -0.01 0.02 0.00 148 149 150 A A A Frequencies -- 1734.9381 1816.7687 2938.3469 Red. masses -- 6.3151 8.9760 1.0817 Frc consts -- 11.1995 17.4556 5.5027 IR Inten -- 4.5347 246.6627 69.1334 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 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 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.01 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 6 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 6 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 1 0.00 -0.01 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 9 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 6 0.36 0.25 0.20 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.36 -0.24 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.03 0.01 0.02 -0.02 -0.08 0.02 44 6 0.00 0.00 0.00 -0.05 -0.01 -0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.48 0.24 0.43 0.00 0.00 0.00 46 8 0.00 0.00 0.00 -0.03 -0.03 -0.06 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.02 0.20 0.43 0.00 0.00 0.00 48 8 0.00 0.00 0.00 -0.28 -0.15 -0.27 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.09 0.00 -0.04 -0.02 -0.05 0.02 50 1 0.01 0.00 0.00 -0.21 -0.08 0.05 0.01 -0.01 0.01 51 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.06 0.01 -0.20 0.01 0.00 0.01 53 1 0.00 0.00 0.00 0.00 0.01 -0.06 0.27 0.92 -0.26 54 1 -0.02 0.01 -0.01 0.04 0.00 0.01 0.00 -0.01 -0.02 55 1 0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.05 0.01 56 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 58 1 -0.20 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.48 0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.45 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 2974.2918 3050.0130 3054.0872 Red. masses -- 1.0829 1.0349 1.0576 Frc consts -- 5.6444 5.6723 5.8119 IR Inten -- 46.4520 28.9219 9.2525 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 0.01 -0.02 0.00 -0.01 0.02 3 1 0.00 0.00 0.00 0.07 0.12 0.20 -0.08 -0.13 -0.22 4 1 0.00 0.00 0.00 -0.18 -0.05 0.02 0.18 0.06 -0.02 5 1 0.00 0.00 0.00 0.15 -0.21 -0.04 -0.15 0.21 0.04 6 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 -0.07 -0.34 0.45 -0.02 -0.08 0.10 8 1 0.00 0.00 0.00 -0.33 0.46 0.05 -0.07 0.10 0.01 9 1 0.00 0.00 0.00 0.42 0.12 -0.03 0.09 0.03 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 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 9 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 6 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 0.02 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.03 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 -0.01 0.00 0.14 0.56 -0.18 50 1 -0.02 0.01 -0.03 0.00 0.00 0.00 0.12 -0.05 0.24 51 8 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 1 0.02 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.17 0.25 55 1 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.12 -0.46 0.08 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.23 0.47 0.84 0.00 0.00 0.00 0.00 0.01 0.01 59 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 60 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 154 155 156 A A A Frequencies -- 3054.1353 3057.4637 3075.4618 Red. masses -- 1.0419 1.0622 1.0402 Frc consts -- 5.7258 5.8505 5.7968 IR Inten -- 24.6602 12.3252 29.9728 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 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.15 0.25 0.42 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.35 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.29 -0.41 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.14 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.12 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 -0.05 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.18 -0.31 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 -0.12 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.40 0.72 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 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 9 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 6 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 6 0.01 0.01 -0.01 -0.02 -0.03 0.04 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.08 0.30 -0.09 0.13 0.54 -0.17 0.00 0.00 0.00 50 1 0.06 -0.03 0.13 0.12 -0.05 0.25 0.00 0.00 0.00 51 8 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 0.01 0.04 -0.01 0.00 0.00 0.00 54 1 -0.03 0.09 0.13 0.09 -0.24 -0.36 0.00 0.00 0.00 55 1 -0.06 -0.23 0.04 0.16 0.59 -0.10 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 60 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 157 158 159 A A A Frequencies -- 3082.4470 3091.3914 3104.9718 Red. masses -- 1.0837 1.0300 1.1026 Frc consts -- 6.0667 5.7995 6.2630 IR Inten -- 12.1497 5.1766 16.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.15 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.48 0.43 -0.18 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.09 -0.22 0.53 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.42 0.19 -0.04 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 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 9 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 6 0.00 0.01 0.01 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 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 51 8 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 0.01 0.04 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.43 0.68 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.52 -0.11 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.06 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 60 1 0.04 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 61 1 -0.92 -0.28 0.08 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 3110.6778 3114.7527 3117.8926 Red. masses -- 1.0968 1.1031 1.1025 Frc consts -- 6.2531 6.3053 6.3147 IR Inten -- 10.3814 19.1504 45.9992 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 0.01 -0.03 -0.02 0.01 -0.07 -0.05 3 1 0.00 0.00 0.00 0.09 0.14 0.25 0.20 0.30 0.53 4 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.01 5 1 0.00 0.00 0.00 -0.17 0.23 0.04 -0.38 0.51 0.08 6 6 0.00 0.00 0.00 -0.02 0.07 -0.04 0.01 -0.03 0.02 7 1 0.00 0.00 0.00 -0.08 -0.37 0.52 0.04 0.18 -0.25 8 1 0.00 0.00 0.00 0.36 -0.50 -0.07 -0.17 0.23 0.04 9 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.06 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 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 9 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.11 -0.38 0.10 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.40 -0.14 0.80 0.00 0.00 0.00 0.00 0.00 0.00 51 8 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 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.01 0.02 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 -0.01 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 163 164 165 A A A Frequencies -- 3133.9690 3137.3125 3142.3801 Red. masses -- 1.1018 1.0898 1.0996 Frc consts -- 6.3759 6.3197 6.3974 IR Inten -- 4.1204 9.6558 47.9853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 2 6 0.04 0.01 0.00 0.03 0.00 0.00 -0.08 -0.01 -0.01 3 1 -0.04 -0.07 -0.12 -0.03 -0.06 -0.10 0.06 0.12 0.21 4 1 -0.33 -0.10 0.04 -0.31 -0.10 0.04 0.69 0.22 -0.09 5 1 -0.06 0.09 0.02 -0.06 0.10 0.02 0.16 -0.24 -0.04 6 6 -0.08 -0.01 0.02 0.00 0.00 0.00 -0.04 0.00 0.01 7 1 0.02 0.15 -0.21 0.00 0.01 -0.01 0.01 0.06 -0.08 8 1 0.18 -0.28 -0.03 0.00 0.00 0.00 0.09 -0.13 -0.02 9 1 0.75 0.22 -0.03 0.02 0.01 0.00 0.34 0.10 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 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 9 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 6 0.01 -0.01 -0.01 -0.03 0.04 0.06 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.01 59 1 0.00 -0.01 -0.01 -0.02 0.03 0.05 -0.01 0.01 0.02 60 1 -0.07 0.09 0.15 0.35 -0.44 -0.73 0.12 -0.15 -0.24 61 1 0.07 0.02 0.00 0.05 0.01 0.00 0.23 0.07 -0.02 166 167 168 A A A Frequencies -- 3151.3095 3177.4425 3187.5765 Red. masses -- 1.0990 1.0892 1.1062 Frc consts -- 6.4300 6.4794 6.6223 IR Inten -- 13.7791 8.6041 0.6777 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.50 -0.35 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.25 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.26 0.44 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.45 0.18 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.25 0.63 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.07 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 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 9 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 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.03 -0.04 -0.07 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 8 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 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.34 0.48 0.80 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.03 0.03 0.06 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 3204.5757 3209.7281 3218.6614 Red. masses -- 1.1024 1.0880 1.0881 Frc consts -- 6.6704 6.6043 6.6417 IR Inten -- 1.4891 6.7490 5.4128 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.09 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.15 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.86 0.01 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.07 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 0.01 -0.02 0.00 0.00 -0.01 25 1 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 0.04 0.03 -0.06 0.00 0.00 -0.01 30 6 0.00 0.00 0.00 -0.01 0.02 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.05 34 1 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.27 0.47 0.58 35 1 0.00 0.00 0.00 -0.03 -0.02 0.04 0.30 0.23 -0.46 36 9 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 0.15 -0.28 -0.34 -0.01 0.01 0.02 38 1 0.00 0.00 0.00 -0.45 -0.33 0.67 -0.04 -0.03 0.06 39 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3222.5761 3226.8340 3233.1184 Red. masses -- 1.1073 1.0947 1.0951 Frc consts -- 6.7750 6.7156 6.7446 IR Inten -- 6.6439 5.6296 3.7772 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.08 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.16 -0.15 0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.06 0.15 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.79 0.36 -0.06 -0.01 0.00 0.00 -0.01 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 0.02 -0.03 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.03 -0.05 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.03 -0.05 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.04 34 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.20 0.36 0.44 35 1 -0.01 -0.01 0.02 -0.05 -0.04 0.08 -0.40 -0.31 0.60 36 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.01 0.02 -0.29 0.54 0.63 0.02 -0.04 -0.05 38 1 0.01 0.01 -0.02 -0.24 -0.18 0.35 0.03 0.02 -0.04 39 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 8 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3667.5371 3675.1361 3741.6358 Red. masses -- 1.0651 1.0639 1.0657 Frc consts -- 8.4409 8.4664 8.7907 IR Inten -- 183.3946 13.0633 3.5480 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 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 1 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 9 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 -0.02 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 47 1 0.32 0.02 -0.01 0.94 0.04 -0.04 0.00 0.00 0.00 48 8 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 8 -0.06 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 52 1 0.94 0.05 -0.09 -0.32 -0.02 0.03 -0.01 0.00 0.00 53 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.18 -0.09 58 1 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 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 16 and mass 31.97207 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 9 and mass 18.99840 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 8 and mass 15.99491 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 481.16829 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10695.743572 33109.733293 41193.384090 X 0.999992 0.001266 -0.003779 Y -0.001242 0.999979 0.006350 Z 0.003787 -0.006345 0.999973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00810 0.00262 0.00210 Rotational constants (GHZ): 0.16873 0.05451 0.04381 Zero-point vibrational energy 1284119.1 (Joules/Mol) 306.91184 (Kcal/Mol) Warning -- explicit consideration of 57 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.22 19.87 23.22 27.28 48.52 (Kelvin) 52.81 55.17 67.12 69.48 85.95 99.28 108.11 111.04 135.08 145.21 176.96 193.16 204.10 239.06 261.31 265.12 277.92 288.27 304.64 319.70 332.51 337.85 352.71 372.97 375.89 404.05 414.52 429.39 451.96 457.58 489.91 502.67 512.95 525.20 543.95 573.05 593.86 612.81 617.73 625.18 674.57 681.98 694.18 716.86 743.71 764.91 794.67 804.87 819.85 835.26 860.32 878.05 924.97 952.08 955.81 992.68 1025.06 1034.53 1049.77 1078.30 1099.78 1147.64 1188.82 1190.30 1202.83 1210.84 1229.86 1238.73 1254.62 1287.31 1309.29 1315.82 1358.59 1371.49 1381.46 1398.03 1403.35 1406.36 1447.55 1455.65 1461.53 1490.28 1502.75 1553.83 1560.43 1586.38 1589.28 1604.16 1620.30 1623.79 1626.98 1632.89 1653.87 1673.98 1709.25 1714.42 1727.87 1733.38 1749.81 1789.65 1805.67 1821.86 1830.66 1850.96 1862.01 1890.85 1897.24 1911.63 1924.63 1930.77 1937.19 1951.04 1959.77 1968.32 1971.84 1987.19 2021.32 2025.51 2040.88 2048.07 2051.81 2055.48 2074.48 2079.15 2091.98 2118.90 2122.60 2133.35 2139.32 2158.89 2167.53 2180.04 2182.28 2191.69 2202.01 2209.02 2221.36 2245.67 2265.65 2300.63 2365.22 2399.12 2496.19 2613.92 4227.62 4279.34 4388.28 4394.14 4394.21 4399.00 4424.90 4434.95 4447.82 4467.36 4475.57 4481.43 4485.95 4509.08 4513.89 4521.18 4534.03 4571.63 4586.21 4610.66 4618.08 4630.93 4636.56 4642.69 4651.73 5276.76 5287.69 5383.37 Zero-point correction= 0.489095 (Hartree/Particle) Thermal correction to Energy= 0.523474 Thermal correction to Enthalpy= 0.524418 Thermal correction to Gibbs Free Energy= 0.417408 Sum of electronic and zero-point Energies= -1968.267252 Sum of electronic and thermal Energies= -1968.232874 Sum of electronic and thermal Enthalpies= -1968.231929 Sum of electronic and thermal Free Energies= -1968.338940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 328.485 126.682 225.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.401 Rotational 0.889 2.981 37.920 Vibrational 326.707 120.720 142.901 Vibration 1 0.593 1.987 7.542 Vibration 2 0.593 1.986 7.369 Vibration 3 0.593 1.986 7.060 Vibration 4 0.593 1.986 6.740 Vibration 5 0.594 1.983 5.597 Vibration 6 0.594 1.982 5.429 Vibration 7 0.594 1.982 5.343 Vibration 8 0.595 1.979 4.955 Vibration 9 0.595 1.978 4.886 Vibration 10 0.597 1.974 4.466 Vibration 11 0.598 1.969 4.182 Vibration 12 0.599 1.966 4.014 Vibration 13 0.599 1.964 3.961 Vibration 14 0.603 1.954 3.578 Vibration 15 0.604 1.948 3.436 Vibration 16 0.610 1.930 3.053 Vibration 17 0.613 1.919 2.884 Vibration 18 0.615 1.911 2.779 Vibration 19 0.624 1.884 2.479 Vibration 20 0.630 1.865 2.312 Vibration 21 0.631 1.861 2.285 Vibration 22 0.635 1.849 2.197 Vibration 23 0.638 1.839 2.130 Vibration 24 0.643 1.823 2.029 Vibration 25 0.648 1.807 1.941 Vibration 26 0.653 1.793 1.870 Vibration 27 0.655 1.788 1.842 Vibration 28 0.660 1.771 1.765 Vibration 29 0.668 1.747 1.667 Vibration 30 0.669 1.744 1.653 Vibration 31 0.681 1.709 1.529 Vibration 32 0.685 1.696 1.485 Vibration 33 0.692 1.677 1.426 Vibration 34 0.702 1.647 1.340 Vibration 35 0.704 1.639 1.320 Vibration 36 0.720 1.595 1.210 Vibration 37 0.727 1.577 1.169 Vibration 38 0.732 1.562 1.137 Vibration 39 0.738 1.544 1.101 Vibration 40 0.748 1.517 1.047 Vibration 41 0.765 1.474 0.969 Vibration 42 0.777 1.443 0.917 Vibration 43 0.788 1.414 0.872 Vibration 44 0.791 1.406 0.861 Vibration 45 0.795 1.395 0.844 Vibration 46 0.826 1.319 0.741 Vibration 47 0.831 1.308 0.726 Vibration 48 0.839 1.289 0.703 Vibration 49 0.854 1.254 0.663 Vibration 50 0.872 1.213 0.617 Vibration 51 0.887 1.180 0.584 Vibration 52 0.908 1.135 0.539 Vibration 53 0.915 1.119 0.525 Vibration 54 0.926 1.097 0.505 Vibration 55 0.937 1.073 0.484 Vibration 56 0.956 1.036 0.453 Vibration 57 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.101449-191 -191.993751 -442.081949 Total V=0 0.941722D+33 32.973923 75.925263 Vib (Bot) 0.565594-208 -208.247495 -479.507578 Vib (Bot) 1 0.163607D+02 1.213802 2.794882 Vib (Bot) 2 0.150006D+02 1.176108 2.708088 Vib (Bot) 3 0.128368D+02 1.108457 2.552316 Vib (Bot) 4 0.109253D+02 1.038433 2.391080 Vib (Bot) 5 0.613780D+01 0.788013 1.814466 Vib (Bot) 6 0.563813D+01 0.751135 1.729553 Vib (Bot) 7 0.539678D+01 0.732134 1.685802 Vib (Bot) 8 0.443274D+01 0.646672 1.489018 Vib (Bot) 9 0.428174D+01 0.631621 1.454360 Vib (Bot) 10 0.345676D+01 0.538669 1.240331 Vib (Bot) 11 0.298921D+01 0.475556 1.095009 Vib (Bot) 12 0.274268D+01 0.438174 1.008934 Vib (Bot) 13 0.266967D+01 0.426458 0.981955 Vib (Bot) 14 0.218852D+01 0.340151 0.783227 Vib (Bot) 15 0.203306D+01 0.308151 0.709543 Vib (Bot) 16 0.166036D+01 0.220203 0.507035 Vib (Bot) 17 0.151689D+01 0.180955 0.416664 Vib (Bot) 18 0.143269D+01 0.156152 0.359554 Vib (Bot) 19 0.121436D+01 0.084347 0.194217 Vib (Bot) 20 0.110527D+01 0.043468 0.100089 Vib (Bot) 21 0.108837D+01 0.036778 0.084684 Vib (Bot) 22 0.103490D+01 0.014900 0.034308 Vib (Bot) 23 0.995045D+00 -0.002157 -0.004967 Vib (Bot) 24 0.937388D+00 -0.028081 -0.064658 Vib (Bot) 25 0.889360D+00 -0.050922 -0.117253 Vib (Bot) 26 0.851840D+00 -0.069642 -0.160357 Vib (Bot) 27 0.836985D+00 -0.077283 -0.177950 Vib (Bot) 28 0.797959D+00 -0.098019 -0.225698 Vib (Bot) 29 0.749548D+00 -0.125201 -0.288285 Vib (Bot) 30 0.742986D+00 -0.129020 -0.297079 Vib (Bot) 31 0.684324D+00 -0.164739 -0.379324 Vib (Bot) 32 0.664447D+00 -0.177539 -0.408800 Vib (Bot) 33 0.637793D+00 -0.195320 -0.449742 Vib (Bot) 34 0.600510D+00 -0.221480 -0.509977 Vib (Bot) 35 0.591770D+00 -0.227847 -0.524636 Vib (Bot) 36 0.545147D+00 -0.263486 -0.606700 Vib (Bot) 37 0.528306D+00 -0.277114 -0.638079 Vib (Bot) 38 0.515297D+00 -0.287942 -0.663011 Vib (Bot) 39 0.500426D+00 -0.300660 -0.692295 Vib (Bot) 40 0.478881D+00 -0.319772 -0.736302 Vib (Bot) 41 0.448060D+00 -0.348664 -0.802828 Vib (Bot) 42 0.427753D+00 -0.368807 -0.849209 Vib (Bot) 43 0.410385D+00 -0.386809 -0.890660 Vib (Bot) 44 0.406036D+00 -0.391436 -0.901314 Vib (Bot) 45 0.399574D+00 -0.398403 -0.917357 Vib (Bot) 46 0.360107D+00 -0.443568 -1.021353 Vib (Bot) 47 0.354650D+00 -0.450199 -1.036623 Vib (Bot) 48 0.345904D+00 -0.461044 -1.061594 Vib (Bot) 49 0.330380D+00 -0.480986 -1.107512 Vib (Bot) 50 0.313154D+00 -0.504242 -1.161060 Vib (Bot) 51 0.300364D+00 -0.522352 -1.202760 Vib (Bot) 52 0.283500D+00 -0.547448 -1.260544 Vib (Bot) 53 0.277988D+00 -0.555974 -1.280178 Vib (Bot) 54 0.270138D+00 -0.568414 -1.308821 Vib (Bot) 55 0.262343D+00 -0.581130 -1.338102 Vib (Bot) 56 0.250244D+00 -0.601637 -1.385319 Vib (Bot) 57 0.242087D+00 -0.616028 -1.418456 Vib (V=0) 0.525023D+17 16.720179 38.499634 Vib (V=0) 1 0.168683D+02 1.227072 2.825438 Vib (V=0) 2 0.155089D+02 1.190581 2.741414 Vib (V=0) 3 0.133465D+02 1.125368 2.591256 Vib (V=0) 4 0.114367D+02 1.058301 2.436829 Vib (V=0) 5 0.665813D+01 0.823352 1.895839 Vib (V=0) 6 0.616026D+01 0.789599 1.818119 Vib (V=0) 7 0.591989D+01 0.772313 1.778317 Vib (V=0) 8 0.496085D+01 0.695556 1.601577 Vib (V=0) 9 0.481084D+01 0.682221 1.570871 Vib (V=0) 10 0.399273D+01 0.601270 1.384475 Vib (V=0) 11 0.353074D+01 0.547866 1.261507 Vib (V=0) 12 0.328788D+01 0.516916 1.190243 Vib (V=0) 13 0.321609D+01 0.507328 1.168166 Vib (V=0) 14 0.274491D+01 0.438528 1.009749 Vib (V=0) 15 0.259364D+01 0.413910 0.953064 Vib (V=0) 16 0.223401D+01 0.349086 0.803799 Vib (V=0) 17 0.209717D+01 0.321634 0.740590 Vib (V=0) 18 0.201743D+01 0.304799 0.701826 Vib (V=0) 19 0.181327D+01 0.258462 0.595130 Vib (V=0) 20 0.171310D+01 0.233784 0.538307 Vib (V=0) 21 0.169773D+01 0.229869 0.529292 Vib (V=0) 22 0.164936D+01 0.217315 0.500386 Vib (V=0) 23 0.161360D+01 0.207797 0.478470 Vib (V=0) 24 0.156240D+01 0.193793 0.446224 Vib (V=0) 25 0.152028D+01 0.181922 0.418891 Vib (V=0) 26 0.148774D+01 0.172527 0.397259 Vib (V=0) 27 0.147496D+01 0.168780 0.388630 Vib (V=0) 28 0.144167D+01 0.158865 0.365801 Vib (V=0) 29 0.140101D+01 0.146442 0.337195 Vib (V=0) 30 0.139556D+01 0.144748 0.333296 Vib (V=0) 31 0.134753D+01 0.129537 0.298270 Vib (V=0) 32 0.133156D+01 0.124360 0.286350 Vib (V=0) 33 0.131042D+01 0.117410 0.270347 Vib (V=0) 34 0.128142D+01 0.107690 0.247966 Vib (V=0) 35 0.127472D+01 0.105415 0.242727 Vib (V=0) 36 0.123972D+01 0.093323 0.214885 Vib (V=0) 37 0.122740D+01 0.088985 0.204896 Vib (V=0) 38 0.121801D+01 0.085649 0.197214 Vib (V=0) 39 0.120741D+01 0.081854 0.188476 Vib (V=0) 40 0.119233D+01 0.076398 0.175913 Vib (V=0) 41 0.117138D+01 0.068700 0.158187 Vib (V=0) 42 0.115801D+01 0.063711 0.146700 Vib (V=0) 43 0.114685D+01 0.059507 0.137020 Vib (V=0) 44 0.114410D+01 0.058464 0.134619 Vib (V=0) 45 0.114005D+01 0.056922 0.131069 Vib (V=0) 46 0.111618D+01 0.047734 0.109912 Vib (V=0) 47 0.111301D+01 0.046498 0.107065 Vib (V=0) 48 0.110799D+01 0.044535 0.102546 Vib (V=0) 49 0.109929D+01 0.041113 0.094666 Vib (V=0) 50 0.108997D+01 0.037415 0.086151 Vib (V=0) 51 0.108328D+01 0.034742 0.079996 Vib (V=0) 52 0.107478D+01 0.031320 0.072116 Vib (V=0) 53 0.107208D+01 0.030228 0.069602 Vib (V=0) 54 0.106831D+01 0.028697 0.066077 Vib (V=0) 55 0.106464D+01 0.027205 0.062641 Vib (V=0) 56 0.105913D+01 0.024948 0.057444 Vib (V=0) 57 0.105552D+01 0.023468 0.054037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.414859D+09 8.617901 19.843450 Rotational 0.432358D+08 7.635843 17.582179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000143 0.000002388 0.000002410 2 6 0.000000041 -0.000000141 -0.000000295 3 1 -0.000000370 0.000000818 0.000000850 4 1 0.000000303 0.000000883 0.000001061 5 1 -0.000000522 0.000001129 0.000000732 6 6 0.000000115 0.000000477 -0.000001817 7 1 0.000000657 0.000002055 0.000000463 8 1 0.000000310 0.000001751 0.000000261 9 1 0.000000545 0.000001538 -0.000000533 10 6 0.000001306 0.000001157 -0.000000651 11 6 0.000001038 -0.000000469 0.000000546 12 6 -0.000001528 -0.000000782 -0.000000094 13 7 0.000000720 -0.000000336 -0.000000813 14 6 0.000000788 -0.000000501 -0.000001828 15 7 -0.000001532 0.000000117 -0.000001413 16 7 0.000001637 0.000000363 0.000001950 17 6 0.000001213 -0.000000046 -0.000001853 18 1 0.000000365 0.000000461 -0.000000309 19 1 0.000000898 0.000000605 -0.000000514 20 1 0.000000896 0.000001193 -0.000000499 21 16 0.000003819 -0.000001822 0.000000279 22 6 0.000001037 -0.000000856 -0.000000940 23 1 0.000001415 -0.000001231 -0.000001330 24 1 0.000000808 -0.000000955 -0.000000812 25 1 0.000000957 -0.000000824 -0.000000780 26 8 -0.000001253 0.000002279 -0.000002204 27 8 0.000000602 -0.000000778 -0.000002395 28 6 0.000001694 -0.000000655 -0.000000809 29 6 0.000000218 -0.000001079 -0.000000514 30 6 0.000000188 -0.000001473 -0.000000610 31 6 0.000000373 -0.000001599 -0.000000689 32 6 0.000000715 -0.000000831 -0.000001375 33 6 0.000000174 -0.000000606 -0.000000039 34 1 0.000000497 -0.000000305 -0.000000708 35 1 0.000000407 -0.000000977 -0.000000664 36 9 0.000000460 -0.000001816 -0.000000990 37 1 0.000000279 -0.000002036 -0.000000555 38 1 0.000000255 -0.000001238 -0.000000506 39 6 -0.000001783 0.000000284 -0.000000518 40 6 -0.000000511 -0.000000302 -0.000000090 41 6 -0.000000019 0.000001476 -0.000001043 42 6 -0.000000637 -0.000001311 0.000002174 43 6 0.000001171 -0.000003324 0.000000489 44 6 -0.000003705 0.000002347 0.000001332 45 6 -0.000002192 0.000002326 0.000003492 46 8 -0.000000691 0.000000858 0.000000739 47 1 -0.000001563 0.000000782 0.000001356 48 8 -0.000000753 -0.000000524 0.000000750 49 1 -0.000000516 -0.000000132 0.000001163 50 1 0.000000060 0.000000222 0.000000788 51 8 -0.000001406 0.000002578 0.000001095 52 1 -0.000002375 -0.000001126 0.000001442 53 1 -0.000001361 0.000000225 0.000000378 54 1 -0.000001020 -0.000000567 0.000000854 55 1 -0.000000727 0.000000775 0.000000887 56 8 -0.000001129 -0.000000895 0.000001983 57 1 -0.000000182 -0.000000402 0.000000582 58 1 -0.000000671 0.000000148 0.000000179 59 1 -0.000000420 -0.000000491 0.000000556 60 1 0.000000656 0.000000137 -0.000000415 61 1 0.000000106 0.000001057 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003614 RMS 0.000000512 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00102 0.00136 0.00185 0.00191 Eigenvalues --- 0.00198 0.00231 0.00256 0.00323 0.00381 Eigenvalues --- 0.00471 0.00525 0.00540 0.00581 0.00882 Eigenvalues --- 0.01266 0.01613 0.01624 0.01727 0.01731 Eigenvalues --- 0.01784 0.01844 0.01968 0.02191 0.02214 Eigenvalues --- 0.02270 0.02335 0.02428 0.02477 0.02598 Eigenvalues --- 0.02690 0.02826 0.02852 0.03122 0.03362 Eigenvalues --- 0.03421 0.03597 0.03729 0.03956 0.04157 Eigenvalues --- 0.04327 0.04398 0.04472 0.04558 0.04580 Eigenvalues --- 0.04711 0.04761 0.04837 0.04875 0.04924 Eigenvalues --- 0.04963 0.05063 0.05085 0.06014 0.06211 Eigenvalues --- 0.06338 0.06408 0.06915 0.07395 0.07668 Eigenvalues --- 0.07911 0.08418 0.09502 0.10613 0.10951 Eigenvalues --- 0.11092 0.11283 0.11663 0.11878 0.12152 Eigenvalues --- 0.12177 0.12583 0.12683 0.12821 0.12883 Eigenvalues --- 0.13016 0.13133 0.13357 0.13679 0.14698 Eigenvalues --- 0.15085 0.15411 0.15627 0.15658 0.15737 Eigenvalues --- 0.16534 0.16951 0.17224 0.17270 0.17429 Eigenvalues --- 0.17687 0.17953 0.18082 0.18443 0.18504 Eigenvalues --- 0.18648 0.18865 0.19006 0.19223 0.19657 Eigenvalues --- 0.20041 0.20266 0.20347 0.20470 0.21595 Eigenvalues --- 0.21852 0.21873 0.22050 0.22167 0.22629 Eigenvalues --- 0.23857 0.23938 0.25038 0.25955 0.26538 Eigenvalues --- 0.27039 0.27995 0.28570 0.29623 0.29784 Eigenvalues --- 0.30175 0.30243 0.30570 0.30687 0.30777 Eigenvalues --- 0.30934 0.31655 0.32767 0.33356 0.33447 Eigenvalues --- 0.33650 0.33678 0.33739 0.33851 0.34001 Eigenvalues --- 0.34080 0.34262 0.34482 0.34567 0.34814 Eigenvalues --- 0.34948 0.34968 0.35082 0.35443 0.35795 Eigenvalues --- 0.35954 0.36363 0.36480 0.36681 0.36727 Eigenvalues --- 0.36789 0.36917 0.37254 0.38930 0.39479 Eigenvalues --- 0.39787 0.40788 0.41956 0.42092 0.44663 Eigenvalues --- 0.44873 0.45491 0.47236 0.47747 0.48170 Eigenvalues --- 0.48968 0.49147 0.49516 0.50486 0.52284 Eigenvalues --- 0.53741 0.54478 0.58888 0.60216 0.61476 Eigenvalues --- 0.62371 0.86008 Angle between quadratic step and forces= 81.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006414 RMS(Int)= 0.00000000 Iteration 2 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 2.90963 0.00000 0.00000 0.00000 0.00000 2.90963 R2 2.91210 0.00000 0.00000 0.00000 0.00000 2.91210 R3 2.87653 0.00000 0.00000 0.00000 0.00000 2.87653 R4 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R5 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R6 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R7 2.07095 0.00000 0.00000 0.00000 0.00000 2.07095 R8 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R9 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R10 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R11 2.66833 0.00000 0.00000 0.00000 0.00000 2.66833 R12 2.53245 0.00000 0.00000 0.00000 0.00000 2.53245 R13 2.68001 0.00000 0.00000 0.00000 0.00000 2.68001 R14 2.80181 0.00000 0.00000 0.00000 0.00000 2.80182 R15 2.53275 0.00000 0.00000 0.00000 0.00000 2.53275 R16 2.81827 0.00000 0.00000 0.00000 0.00000 2.81827 R17 2.52527 0.00000 0.00000 0.00000 0.00000 2.52527 R18 2.51987 0.00000 0.00000 0.00000 0.00000 2.51987 R19 2.64968 0.00000 0.00000 0.00001 0.00001 2.64968 R20 2.78158 0.00000 0.00000 0.00000 0.00000 2.78158 R21 3.28595 0.00000 0.00000 0.00000 0.00000 3.28595 R22 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R23 2.05622 0.00000 0.00000 0.00000 0.00000 2.05622 R24 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R25 3.39899 0.00000 0.00000 0.00000 0.00000 3.39899 R26 2.76223 0.00000 0.00000 0.00001 0.00001 2.76223 R27 2.76874 0.00000 0.00000 0.00000 0.00000 2.76873 R28 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R29 2.06176 0.00000 0.00000 0.00000 0.00000 2.06177 R30 2.05694 0.00000 0.00000 0.00000 0.00000 2.05693 R31 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R32 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R33 2.63247 0.00000 0.00000 0.00000 0.00000 2.63247 R34 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R35 2.62661 0.00000 0.00000 0.00000 0.00000 2.62661 R36 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R37 2.62709 0.00000 0.00000 0.00000 0.00000 2.62709 R38 2.54808 0.00000 0.00000 0.00000 0.00000 2.54808 R39 2.63081 0.00000 0.00000 0.00000 0.00000 2.63082 R40 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R41 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R42 2.52748 0.00000 0.00000 0.00000 0.00000 2.52747 R43 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R44 2.84255 0.00000 0.00000 0.00000 0.00000 2.84255 R45 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R46 2.91205 0.00000 0.00000 0.00001 0.00001 2.91206 R47 2.70578 0.00000 0.00000 -0.00001 -0.00001 2.70577 R48 2.08540 0.00000 0.00000 0.00000 0.00000 2.08540 R49 2.89660 0.00000 0.00000 0.00000 0.00000 2.89660 R50 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R51 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 R52 2.91150 0.00000 0.00000 0.00001 0.00001 2.91151 R53 2.67628 0.00000 0.00000 -0.00001 -0.00001 2.67627 R54 2.09052 0.00000 0.00000 0.00001 0.00001 2.09052 R55 2.85770 0.00000 0.00000 0.00000 0.00000 2.85770 R56 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 R57 2.07005 0.00000 0.00000 -0.00001 -0.00001 2.07005 R58 2.54772 0.00000 0.00000 0.00000 0.00000 2.54771 R59 2.30152 0.00000 0.00000 0.00000 0.00000 2.30152 R60 1.84588 0.00000 0.00000 0.00000 0.00000 1.84588 R61 1.84287 0.00000 0.00000 0.00000 0.00000 1.84287 R62 1.83286 0.00000 0.00000 0.00000 0.00000 1.83286 A1 1.93999 0.00000 0.00000 0.00000 0.00000 1.94000 A2 1.93380 0.00000 0.00000 0.00001 0.00001 1.93381 A3 1.87981 0.00000 0.00000 0.00000 0.00000 1.87980 A4 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A5 1.89276 0.00000 0.00000 0.00000 0.00000 1.89277 A6 1.89131 0.00000 0.00000 -0.00001 -0.00001 1.89130 A7 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A8 1.92962 0.00000 0.00000 0.00001 0.00001 1.92963 A9 1.92196 0.00000 0.00000 0.00000 0.00000 1.92196 A10 1.88746 0.00000 0.00000 0.00000 0.00000 1.88746 A11 1.88549 0.00000 0.00000 0.00000 0.00000 1.88549 A12 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A13 1.94744 0.00000 0.00000 0.00001 0.00001 1.94745 A14 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A15 1.92630 0.00000 0.00000 0.00000 0.00000 1.92629 A16 1.88610 0.00000 0.00000 0.00000 0.00000 1.88610 A17 1.88394 0.00000 0.00000 -0.00001 -0.00001 1.88393 A18 1.89353 0.00000 0.00000 0.00000 0.00000 1.89353 A19 2.14679 0.00000 0.00000 0.00000 0.00000 2.14679 A20 2.00535 0.00000 0.00000 0.00000 0.00000 2.00535 A21 2.13104 0.00000 0.00000 0.00000 0.00000 2.13104 A22 2.01899 0.00000 0.00000 0.00000 0.00000 2.01899 A23 2.10205 0.00000 0.00000 0.00000 0.00000 2.10205 A24 2.16190 0.00000 0.00000 0.00000 0.00000 2.16190 A25 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A26 2.16651 0.00000 0.00000 0.00000 0.00000 2.16651 A27 1.99723 0.00000 0.00000 0.00000 0.00000 1.99723 A28 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 A29 2.19921 0.00000 0.00000 0.00000 0.00000 2.19921 A30 2.04446 0.00000 0.00000 0.00000 0.00000 2.04447 A31 2.03915 0.00000 0.00000 0.00000 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1.88619 A51 1.93032 0.00000 0.00000 0.00000 0.00000 1.93031 A52 1.94760 0.00000 0.00000 0.00000 0.00000 1.94760 A53 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A54 2.08263 0.00000 0.00000 0.00000 0.00000 2.08263 A55 2.12787 0.00000 0.00000 0.00000 0.00000 2.12787 A56 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A57 2.11369 0.00000 0.00000 0.00000 0.00000 2.11369 A58 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A59 2.08936 0.00000 0.00000 0.00000 0.00000 2.08936 A60 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A61 2.12483 0.00000 0.00000 0.00000 0.00000 2.12482 A62 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A63 2.12869 0.00000 0.00000 0.00000 0.00000 2.12868 A64 2.07726 0.00000 0.00000 0.00000 0.00000 2.07726 A65 2.07724 0.00000 0.00000 0.00000 0.00000 2.07724 A66 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A67 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A68 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A69 2.11054 0.00000 0.00000 0.00000 0.00000 2.11054 A70 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A71 2.08011 0.00000 0.00000 0.00000 0.00000 2.08010 A72 2.19777 0.00000 0.00000 -0.00001 -0.00001 2.19776 A73 2.02595 0.00000 0.00000 0.00001 0.00001 2.02596 A74 2.05927 0.00000 0.00000 0.00000 0.00000 2.05928 A75 2.16489 0.00000 0.00000 0.00000 0.00000 2.16490 A76 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A77 2.01112 0.00000 0.00000 0.00000 0.00000 2.01112 A78 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A79 1.85241 0.00000 0.00000 0.00000 0.00000 1.85241 A80 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A81 1.95278 0.00000 0.00000 0.00000 0.00000 1.95279 A82 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A83 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 A84 2.02407 0.00000 0.00000 -0.00001 -0.00001 2.02406 A85 1.89388 0.00000 0.00000 0.00000 0.00000 1.89388 A86 1.90790 0.00000 0.00000 0.00000 0.00000 1.90789 A87 1.87081 0.00000 0.00000 0.00000 0.00000 1.87082 A88 1.89286 0.00000 0.00000 0.00001 0.00001 1.89287 A89 1.86819 0.00000 0.00000 0.00000 0.00000 1.86819 A90 1.96656 0.00000 0.00000 -0.00001 -0.00001 1.96655 A91 1.85971 0.00000 0.00000 0.00001 0.00001 1.85972 A92 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A93 1.93260 0.00000 0.00000 0.00001 0.00001 1.93260 A94 1.88335 0.00000 0.00000 -0.00001 -0.00001 1.88334 A95 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A96 1.95974 0.00000 0.00000 -0.00001 -0.00001 1.95973 A97 1.90126 0.00000 0.00000 -0.00002 -0.00002 1.90124 A98 1.96328 0.00000 0.00000 0.00000 0.00000 1.96328 A99 1.87490 0.00000 0.00000 0.00000 0.00000 1.87490 A100 1.89562 0.00000 0.00000 0.00002 0.00002 1.89565 A101 1.86461 0.00000 0.00000 0.00002 0.00002 1.86462 A102 1.96208 0.00000 0.00000 0.00001 0.00001 1.96210 A103 2.18954 0.00000 0.00000 -0.00001 -0.00001 2.18953 A104 2.13151 0.00000 0.00000 0.00000 0.00000 2.13151 A105 1.86043 0.00000 0.00000 0.00000 0.00000 1.86043 A106 1.84624 0.00000 0.00000 0.00001 0.00001 1.84625 A107 1.88981 0.00000 0.00000 0.00000 0.00000 1.88982 D1 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0.00000 0.04944 D76 -0.01731 0.00000 0.00000 0.00000 0.00000 -0.01731 D77 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D78 3.08793 0.00000 0.00000 -0.00001 -0.00001 3.08792 D79 -0.04162 0.00000 0.00000 0.00000 0.00000 -0.04162 D80 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D81 -3.12670 0.00000 0.00000 0.00000 0.00000 -3.12670 D82 0.01740 0.00000 0.00000 0.00000 0.00000 0.01740 D83 -3.12621 0.00000 0.00000 0.00000 0.00000 -3.12621 D84 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D85 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D86 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D87 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D88 3.14051 0.00000 0.00000 0.00000 0.00000 3.14050 D89 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00348 D90 -0.01095 0.00000 0.00000 0.00000 0.00000 -0.01095 D91 3.13293 0.00000 0.00000 0.00000 0.00000 3.13293 D92 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D93 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D94 0.01095 0.00000 0.00000 0.00000 0.00000 0.01095 D95 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D96 -3.13297 0.00000 0.00000 0.00000 0.00000 -3.13297 D97 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D98 3.12241 0.00000 0.00000 0.00001 0.00001 3.12242 D99 -0.02533 0.00000 0.00000 0.00000 0.00000 -0.02533 D100 0.00290 0.00000 0.00000 0.00001 0.00001 0.00291 D101 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D102 -2.06030 0.00000 0.00000 -0.00004 -0.00004 -2.06034 D103 2.10143 0.00000 0.00000 -0.00004 -0.00004 2.10139 D104 0.04003 0.00000 0.00000 -0.00004 -0.00004 0.03999 D105 1.08713 0.00000 0.00000 -0.00003 -0.00003 1.08710 D106 -1.03432 0.00000 0.00000 -0.00003 -0.00003 -1.03435 D107 -3.09572 0.00000 0.00000 -0.00003 -0.00003 -3.09576 D108 3.08722 0.00000 0.00000 -0.00003 -0.00003 3.08719 D109 -1.09026 0.00000 0.00000 -0.00004 -0.00004 -1.09030 D110 0.94148 0.00000 0.00000 -0.00004 -0.00004 0.94144 D111 -1.13487 0.00000 0.00000 -0.00003 -0.00003 -1.13490 D112 0.97083 0.00000 0.00000 -0.00004 -0.00004 0.97079 D113 3.00257 0.00000 0.00000 -0.00004 -0.00004 3.00253 D114 1.00027 0.00000 0.00000 -0.00003 -0.00003 1.00024 D115 3.10597 0.00000 0.00000 -0.00004 -0.00004 3.10593 D116 -1.14548 0.00000 0.00000 -0.00004 -0.00004 -1.14551 D117 3.02766 0.00000 0.00000 -0.00007 -0.00007 3.02759 D118 0.92072 0.00000 0.00000 -0.00007 -0.00007 0.92065 D119 -1.21190 0.00000 0.00000 -0.00007 -0.00007 -1.21197 D120 -1.20755 0.00000 0.00000 -0.00008 -0.00008 -1.20763 D121 2.95285 0.00000 0.00000 -0.00008 -0.00008 2.95276 D122 0.88751 0.00000 0.00000 -0.00009 -0.00009 0.88742 D123 2.95757 0.00000 0.00000 -0.00007 -0.00007 2.95750 D124 0.83478 0.00000 0.00000 -0.00008 -0.00008 0.83471 D125 -1.23055 0.00000 0.00000 -0.00009 -0.00009 -1.23064 D126 0.94607 0.00000 0.00000 -0.00008 -0.00008 0.94599 D127 -1.17672 0.00000 0.00000 -0.00008 -0.00008 -1.17681 D128 3.04113 0.00000 0.00000 -0.00010 -0.00010 3.04103 D129 -3.13764 0.00000 0.00000 -0.00005 -0.00005 -3.13769 D130 -1.06310 0.00000 0.00000 -0.00008 -0.00008 -1.06317 D131 1.00081 0.00000 0.00000 -0.00007 -0.00007 1.00074 D132 -1.05673 0.00000 0.00000 -0.00004 -0.00004 -1.05678 D133 1.01781 0.00000 0.00000 -0.00007 -0.00007 1.01775 D134 3.08172 0.00000 0.00000 -0.00006 -0.00006 3.08166 D135 1.03540 0.00000 0.00000 -0.00004 -0.00004 1.03536 D136 3.10995 0.00000 0.00000 -0.00006 -0.00006 3.10988 D137 -1.10933 0.00000 0.00000 -0.00006 -0.00006 -1.10939 D138 -3.12626 0.00000 0.00000 -0.00008 -0.00008 -3.12634 D139 1.01271 0.00000 0.00000 -0.00008 -0.00008 1.01263 D140 -1.06233 0.00000 0.00000 -0.00007 -0.00007 -1.06240 D141 -2.81415 0.00000 0.00000 0.00017 0.00017 -2.81398 D142 0.33824 0.00000 0.00000 0.00017 0.00017 0.33841 D143 1.37906 0.00000 0.00000 0.00020 0.00020 1.37927 D144 -1.75173 0.00000 0.00000 0.00021 0.00021 -1.75152 D145 -0.63176 0.00000 0.00000 0.00018 0.00018 -0.63158 D146 2.52063 0.00000 0.00000 0.00018 0.00018 2.52081 D147 -3.10777 0.00000 0.00000 0.00001 0.00001 -3.10777 D148 0.02343 0.00000 0.00000 0.00000 0.00000 0.02343 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-4.473540D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.541 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5222 -DE/DX = 0.0 ! ! R4 R(1,61) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0959 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0959 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0962 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0945 -DE/DX = 0.0 ! ! R11 R(10,11) 1.412 -DE/DX = 0.0 ! ! R12 R(10,15) 1.3401 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4182 -DE/DX = 0.0 ! ! R14 R(11,39) 1.4827 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3403 -DE/DX = 0.0 ! ! R16 R(12,28) 1.4914 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3363 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3335 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4021 -DE/DX = 0.0 ! ! R20 R(16,17) 1.472 -DE/DX = 0.0 ! ! R21 R(16,21) 1.7388 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0911 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0881 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0948 -DE/DX = 0.0 ! ! R25 R(21,22) 1.7987 -DE/DX = 0.0 ! ! R26 R(21,26) 1.4617 -DE/DX = 0.0 ! ! R27 R(21,27) 1.4652 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0928 -DE/DX = 0.0 ! ! R29 R(22,24) 1.091 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0885 -DE/DX = 0.0 ! ! R31 R(28,29) 1.4033 -DE/DX = 0.0 ! ! R32 R(28,33) 1.4028 -DE/DX = 0.0 ! ! R33 R(29,30) 1.393 -DE/DX = 0.0 ! ! R34 R(29,38) 1.0854 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3899 -DE/DX = 0.0 ! ! R36 R(30,37) 1.085 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3902 -DE/DX = 0.0 ! ! R38 R(31,36) 1.3484 -DE/DX = 0.0 ! ! R39 R(32,33) 1.3922 -DE/DX = 0.0 ! ! R40 R(32,35) 1.0846 -DE/DX = 0.0 ! ! R41 R(33,34) 1.0844 -DE/DX = 0.0 ! ! R42 R(39,40) 1.3375 -DE/DX = 0.0 ! ! R43 R(39,60) 1.0909 -DE/DX = 0.0 ! ! R44 R(40,41) 1.5042 -DE/DX = 0.0 ! ! R45 R(40,59) 1.0889 -DE/DX = 0.0 ! ! R46 R(41,42) 1.541 -DE/DX = 0.0 ! ! R47 R(41,56) 1.4318 -DE/DX = 0.0 ! ! R48 R(41,58) 1.1035 -DE/DX = 0.0 ! ! R49 R(42,43) 1.5328 -DE/DX = 0.0 ! ! R50 R(42,54) 1.0961 -DE/DX = 0.0 ! ! R51 R(42,55) 1.0974 -DE/DX = 0.0 ! ! R52 R(43,44) 1.5407 -DE/DX = 0.0 ! ! R53 R(43,51) 1.4162 -DE/DX = 0.0 ! ! R54 R(43,53) 1.1063 -DE/DX = 0.0 ! ! R55 R(44,45) 1.5122 -DE/DX = 0.0 ! ! R56 R(44,49) 1.0988 -DE/DX = 0.0 ! ! R57 R(44,50) 1.0954 -DE/DX = 0.0 ! ! R58 R(45,46) 1.3482 -DE/DX = 0.0 ! ! R59 R(45,48) 1.2179 -DE/DX = 0.0 ! ! R60 R(46,47) 0.9768 -DE/DX = 0.0 ! ! R61 R(51,52) 0.9752 -DE/DX = 0.0 ! ! R62 R(56,57) 0.9699 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1533 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.7986 -DE/DX = 0.0 ! ! A3 A(2,1,61) 107.7049 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.2652 -DE/DX = 0.0 ! ! A5 A(6,1,61) 108.4474 -DE/DX = 0.0 ! ! A6 A(10,1,61) 108.364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3473 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.5593 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.1201 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1436 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0303 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.548 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5804 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.292 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.3687 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0655 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9418 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4915 -DE/DX = 0.0 ! ! A19 A(1,10,11) 123.0022 -DE/DX = 0.0 ! ! A20 A(1,10,15) 114.8979 -DE/DX = 0.0 ! ! A21 A(11,10,15) 122.0996 -DE/DX = 0.0 ! ! A22 A(10,11,12) 115.6796 -DE/DX = 0.0 ! ! A23 A(10,11,39) 120.4386 -DE/DX = 0.0 ! ! A24 A(12,11,39) 123.8677 -DE/DX = 0.0 ! ! A25 A(11,12,13) 121.4346 -DE/DX = 0.0 ! ! A26 A(11,12,28) 124.1317 -DE/DX = 0.0 ! ! A27 A(13,12,28) 114.4329 -DE/DX = 0.0 ! ! A28 A(12,13,14) 117.5404 -DE/DX = 0.0 ! ! A29 A(13,14,15) 126.0055 -DE/DX = 0.0 ! ! A30 A(13,14,16) 117.1391 -DE/DX = 0.0 ! ! A31 A(15,14,16) 116.8348 -DE/DX = 0.0 ! ! A32 A(10,15,14) 117.1317 -DE/DX = 0.0 ! ! A33 A(14,16,17) 118.2419 -DE/DX = 0.0 ! ! A34 A(14,16,21) 118.9644 -DE/DX = 0.0 ! ! A35 A(17,16,21) 116.296 -DE/DX = 0.0 ! ! A36 A(16,17,18) 108.0991 -DE/DX = 0.0 ! ! A37 A(16,17,19) 108.284 -DE/DX = 0.0 ! ! A38 A(16,17,20) 111.9739 -DE/DX = 0.0 ! ! A39 A(18,17,19) 110.1066 -DE/DX = 0.0 ! ! A40 A(18,17,20) 108.622 -DE/DX = 0.0 ! ! A41 A(19,17,20) 109.7366 -DE/DX = 0.0 ! ! A42 A(16,21,22) 103.3667 -DE/DX = 0.0 ! ! A43 A(16,21,26) 109.9635 -DE/DX = 0.0 ! ! A44 A(16,21,27) 104.7277 -DE/DX = 0.0 ! ! A45 A(22,21,26) 109.1544 -DE/DX = 0.0 ! ! A46 A(22,21,27) 107.8497 -DE/DX = 0.0 ! ! A47 A(26,21,27) 120.416 -DE/DX = 0.0 ! ! A48 A(21,22,23) 105.9916 -DE/DX = 0.0 ! ! A49 A(21,22,24) 108.3291 -DE/DX = 0.0 ! ! A50 A(21,22,25) 108.0708 -DE/DX = 0.0 ! ! A51 A(23,22,24) 110.599 -DE/DX = 0.0 ! ! A52 A(23,22,25) 111.5892 -DE/DX = 0.0 ! ! A53 A(24,22,25) 111.9928 -DE/DX = 0.0 ! ! A54 A(12,28,29) 119.326 -DE/DX = 0.0 ! ! A55 A(12,28,33) 121.918 -DE/DX = 0.0 ! ! A56 A(29,28,33) 118.6779 -DE/DX = 0.0 ! ! A57 A(28,29,30) 121.1055 -DE/DX = 0.0 ! ! A58 A(28,29,38) 119.1797 -DE/DX = 0.0 ! ! A59 A(30,29,38) 119.7113 -DE/DX = 0.0 ! ! A60 A(29,30,31) 118.5437 -DE/DX = 0.0 ! ! A61 A(29,30,37) 121.7436 -DE/DX = 0.0 ! ! A62 A(31,30,37) 119.7126 -DE/DX = 0.0 ! ! A63 A(30,31,32) 121.9647 -DE/DX = 0.0 ! ! A64 A(30,31,36) 119.0181 -DE/DX = 0.0 ! ! A65 A(32,31,36) 119.0171 -DE/DX = 0.0 ! ! A66 A(31,32,33) 118.7728 -DE/DX = 0.0 ! ! A67 A(31,32,35) 119.6844 -DE/DX = 0.0 ! ! A68 A(33,32,35) 121.5427 -DE/DX = 0.0 ! ! A69 A(28,33,32) 120.925 -DE/DX = 0.0 ! ! A70 A(28,33,34) 119.8902 -DE/DX = 0.0 ! ! A71 A(32,33,34) 119.1813 -DE/DX = 0.0 ! ! A72 A(11,39,40) 125.923 -DE/DX = 0.0 ! ! A73 A(11,39,60) 116.0783 -DE/DX = 0.0 ! ! A74 A(40,39,60) 117.9876 -DE/DX = 0.0 ! ! A75 A(39,40,41) 124.0392 -DE/DX = 0.0 ! ! A76 A(39,40,59) 120.7315 -DE/DX = 0.0 ! ! A77 A(41,40,59) 115.2284 -DE/DX = 0.0 ! ! A78 A(40,41,42) 110.5937 -DE/DX = 0.0 ! ! A79 A(40,41,56) 106.1355 -DE/DX = 0.0 ! ! A80 A(40,41,58) 108.4374 -DE/DX = 0.0 ! ! A81 A(42,41,56) 111.8861 -DE/DX = 0.0 ! ! A82 A(42,41,58) 109.7146 -DE/DX = 0.0 ! ! A83 A(56,41,58) 109.9668 -DE/DX = 0.0 ! ! A84 A(41,42,43) 115.9708 -DE/DX = 0.0 ! ! A85 A(41,42,54) 108.5113 -DE/DX = 0.0 ! ! A86 A(41,42,55) 109.3144 -DE/DX = 0.0 ! ! A87 A(43,42,54) 107.1898 -DE/DX = 0.0 ! ! A88 A(43,42,55) 108.4528 -DE/DX = 0.0 ! ! A89 A(54,42,55) 107.0393 -DE/DX = 0.0 ! ! A90 A(42,43,44) 112.6759 -DE/DX = 0.0 ! ! A91 A(42,43,51) 106.5534 -DE/DX = 0.0 ! ! A92 A(42,43,53) 109.413 -DE/DX = 0.0 ! ! A93 A(44,43,51) 110.7297 -DE/DX = 0.0 ! ! A94 A(44,43,53) 107.9079 -DE/DX = 0.0 ! ! A95 A(51,43,53) 109.5356 -DE/DX = 0.0 ! ! A96 A(43,44,45) 112.2849 -DE/DX = 0.0 ! ! A97 A(43,44,49) 108.9343 -DE/DX = 0.0 ! ! A98 A(43,44,50) 112.4876 -DE/DX = 0.0 ! ! A99 A(45,44,49) 107.4241 -DE/DX = 0.0 ! ! A100 A(45,44,50) 108.6113 -DE/DX = 0.0 ! ! A101 A(49,44,50) 106.834 -DE/DX = 0.0 ! ! A102 A(44,45,46) 112.419 -DE/DX = 0.0 ! ! A103 A(44,45,48) 125.4516 -DE/DX = 0.0 ! ! A104 A(46,45,48) 122.1265 -DE/DX = 0.0 ! ! A105 A(45,46,47) 106.5947 -DE/DX = 0.0 ! ! A106 A(43,51,52) 105.7818 -DE/DX = 0.0 ! ! A107 A(41,56,57) 108.2782 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.389 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.3679 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.5807 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.6374 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.6057 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -179.4457 -DE/DX = 0.0 ! ! D7 D(61,1,2,3) 58.7238 -DE/DX = 0.0 ! ! D8 D(61,1,2,4) 178.9669 -DE/DX = 0.0 ! ! D9 D(61,1,2,5) -61.0845 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -176.9973 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -56.8785 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 62.9883 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 59.7229 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.8417 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.2915 -DE/DX = 0.0 ! ! D16 D(61,1,6,7) -58.7796 -DE/DX = 0.0 ! ! D17 D(61,1,6,8) 61.3392 -DE/DX = 0.0 ! ! D18 D(61,1,6,9) -178.794 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 123.2494 -DE/DX = 0.0 ! ! D20 D(2,1,10,15) -56.5562 -DE/DX = 0.0 ! ! D21 D(6,1,10,11) -113.2645 -DE/DX = 0.0 ! ! D22 D(6,1,10,15) 66.9299 -DE/DX = 0.0 ! ! D23 D(61,1,10,11) 5.2891 -DE/DX = 0.0 ! ! D24 D(61,1,10,15) -174.5165 -DE/DX = 0.0 ! ! D25 D(1,10,11,12) -178.8484 -DE/DX = 0.0 ! ! D26 D(1,10,11,39) -0.1656 -DE/DX = 0.0 ! ! D27 D(15,10,11,12) 0.9435 -DE/DX = 0.0 ! ! D28 D(15,10,11,39) 179.6263 -DE/DX = 0.0 ! ! D29 D(1,10,15,14) 177.5732 -DE/DX = 0.0 ! ! D30 D(11,10,15,14) -2.2344 -DE/DX = 0.0 ! ! D31 D(10,11,12,13) 2.1099 -DE/DX = 0.0 ! ! D32 D(10,11,12,28) -178.2347 -DE/DX = 0.0 ! ! D33 D(39,11,12,13) -176.5224 -DE/DX = 0.0 ! ! D34 D(39,11,12,28) 3.133 -DE/DX = 0.0 ! ! D35 D(10,11,39,40) -126.7972 -DE/DX = 0.0 ! ! D36 D(10,11,39,60) 51.9593 -DE/DX = 0.0 ! ! D37 D(12,11,39,40) 51.7731 -DE/DX = 0.0 ! ! D38 D(12,11,39,60) -129.4704 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) -3.6562 -DE/DX = 0.0 ! ! D40 D(28,12,13,14) 176.6572 -DE/DX = 0.0 ! ! D41 D(11,12,28,29) -134.6303 -DE/DX = 0.0 ! ! D42 D(11,12,28,33) 48.6281 -DE/DX = 0.0 ! ! D43 D(13,12,28,29) 45.0467 -DE/DX = 0.0 ! ! D44 D(13,12,28,33) -131.6949 -DE/DX = 0.0 ! ! D45 D(12,13,14,15) 2.3633 -DE/DX = 0.0 ! ! D46 D(12,13,14,16) -179.3477 -DE/DX = 0.0 ! ! D47 D(13,14,15,10) 0.5873 -DE/DX = 0.0 ! ! D48 D(16,14,15,10) -177.7063 -DE/DX = 0.0 ! ! D49 D(13,14,16,17) -173.9839 -DE/DX = 0.0 ! ! D50 D(13,14,16,21) 35.3164 -DE/DX = 0.0 ! ! D51 D(15,14,16,17) 4.4649 -DE/DX = 0.0 ! ! D52 D(15,14,16,21) -146.2348 -DE/DX = 0.0 ! ! D53 D(14,16,17,18) 53.2012 -DE/DX = 0.0 ! ! D54 D(14,16,17,19) 172.4683 -DE/DX = 0.0 ! ! D55 D(14,16,17,20) -66.4118 -DE/DX = 0.0 ! ! D56 D(21,16,17,18) -155.3275 -DE/DX = 0.0 ! ! D57 D(21,16,17,19) -36.0604 -DE/DX = 0.0 ! ! D58 D(21,16,17,20) 85.0595 -DE/DX = 0.0 ! ! D59 D(14,16,21,22) -78.0081 -DE/DX = 0.0 ! ! D60 D(14,16,21,26) 38.4234 -DE/DX = 0.0 ! ! D61 D(14,16,21,27) 169.1481 -DE/DX = 0.0 ! ! D62 D(17,16,21,22) 130.7357 -DE/DX = 0.0 ! ! D63 D(17,16,21,26) -112.8328 -DE/DX = 0.0 ! ! D64 D(17,16,21,27) 17.8919 -DE/DX = 0.0 ! ! D65 D(16,21,22,23) -177.5521 -DE/DX = 0.0 ! ! D66 D(16,21,22,24) -58.8347 -DE/DX = 0.0 ! ! D67 D(16,21,22,25) 62.7035 -DE/DX = 0.0 ! ! D68 D(26,21,22,23) 65.4453 -DE/DX = 0.0 ! ! D69 D(26,21,22,24) -175.8373 -DE/DX = 0.0 ! ! D70 D(26,21,22,25) -54.2991 -DE/DX = 0.0 ! ! D71 D(27,21,22,23) -67.0013 -DE/DX = 0.0 ! ! D72 D(27,21,22,24) 51.7161 -DE/DX = 0.0 ! ! D73 D(27,21,22,25) 173.2543 -DE/DX = 0.0 ! ! D74 D(12,28,29,30) -177.8394 -DE/DX = 0.0 ! ! D75 D(12,28,29,38) 2.8327 -DE/DX = 0.0 ! ! D76 D(33,28,29,30) -0.9917 -DE/DX = 0.0 ! ! D77 D(33,28,29,38) 179.6804 -DE/DX = 0.0 ! ! D78 D(12,28,33,32) 176.9251 -DE/DX = 0.0 ! ! D79 D(12,28,33,34) -2.3844 -DE/DX = 0.0 ! ! D80 D(29,28,33,32) 0.1631 -DE/DX = 0.0 ! ! D81 D(29,28,33,34) -179.1465 -DE/DX = 0.0 ! ! D82 D(28,29,30,31) 0.997 -DE/DX = 0.0 ! ! D83 D(28,29,30,37) -179.1188 -DE/DX = 0.0 ! ! D84 D(38,29,30,31) -179.6786 -DE/DX = 0.0 ! ! D85 D(38,29,30,37) 0.2055 -DE/DX = 0.0 ! ! D86 D(29,30,31,32) -0.1757 -DE/DX = 0.0 ! ! D87 D(29,30,31,36) 179.6875 -DE/DX = 0.0 ! ! D88 D(37,30,31,32) 179.9377 -DE/DX = 0.0 ! ! D89 D(37,30,31,36) -0.1991 -DE/DX = 0.0 ! ! D90 D(30,31,32,33) -0.6272 -DE/DX = 0.0 ! ! D91 D(30,31,32,35) 179.5038 -DE/DX = 0.0 ! ! D92 D(36,31,32,33) 179.5096 -DE/DX = 0.0 ! ! D93 D(36,31,32,35) -0.3594 -DE/DX = 0.0 ! ! D94 D(31,32,33,28) 0.6274 -DE/DX = 0.0 ! ! D95 D(31,32,33,34) 179.9418 -DE/DX = 0.0 ! ! D96 D(35,32,33,28) -179.5062 -DE/DX = 0.0 ! ! D97 D(35,32,33,34) -0.1918 -DE/DX = 0.0 ! ! D98 D(11,39,40,41) 178.9011 -DE/DX = 0.0 ! ! D99 D(11,39,40,59) -1.4512 -DE/DX = 0.0 ! ! D100 D(60,39,40,41) 0.166 -DE/DX = 0.0 ! ! D101 D(60,39,40,59) 179.8137 -DE/DX = 0.0 ! ! D102 D(39,40,41,42) -118.0466 -DE/DX = 0.0 ! ! D103 D(39,40,41,56) 120.4031 -DE/DX = 0.0 ! ! D104 D(39,40,41,58) 2.2933 -DE/DX = 0.0 ! ! D105 D(59,40,41,42) 62.2882 -DE/DX = 0.0 ! ! D106 D(59,40,41,56) -59.2621 -DE/DX = 0.0 ! ! D107 D(59,40,41,58) -177.372 -DE/DX = 0.0 ! ! D108 D(40,41,42,43) 176.8848 -DE/DX = 0.0 ! ! D109 D(40,41,42,54) -62.4674 -DE/DX = 0.0 ! ! D110 D(40,41,42,55) 53.9426 -DE/DX = 0.0 ! ! D111 D(56,41,42,43) -65.0234 -DE/DX = 0.0 ! ! D112 D(56,41,42,54) 55.6245 -DE/DX = 0.0 ! ! D113 D(56,41,42,55) 172.0344 -DE/DX = 0.0 ! ! D114 D(58,41,42,43) 57.3112 -DE/DX = 0.0 ! ! D115 D(58,41,42,54) 177.9591 -DE/DX = 0.0 ! ! D116 D(58,41,42,55) -65.631 -DE/DX = 0.0 ! ! D117 D(40,41,56,57) 173.4723 -DE/DX = 0.0 ! ! D118 D(42,41,56,57) 52.7536 -DE/DX = 0.0 ! ! D119 D(58,41,56,57) -69.4368 -DE/DX = 0.0 ! ! D120 D(41,42,43,44) -69.1875 -DE/DX = 0.0 ! ! D121 D(41,42,43,51) 169.1857 -DE/DX = 0.0 ! ! D122 D(41,42,43,53) 50.8507 -DE/DX = 0.0 ! ! D123 D(54,42,43,44) 169.4563 -DE/DX = 0.0 ! ! D124 D(54,42,43,51) 47.8296 -DE/DX = 0.0 ! ! D125 D(54,42,43,53) -70.5054 -DE/DX = 0.0 ! ! D126 D(55,42,43,44) 54.2056 -DE/DX = 0.0 ! ! D127 D(55,42,43,51) -67.4212 -DE/DX = 0.0 ! ! D128 D(55,42,43,53) 174.2439 -DE/DX = 0.0 ! ! D129 D(42,43,44,45) -179.7737 -DE/DX = 0.0 ! ! D130 D(42,43,44,49) -60.911 -DE/DX = 0.0 ! ! D131 D(42,43,44,50) 57.3422 -DE/DX = 0.0 ! ! D132 D(51,43,44,45) -60.5464 -DE/DX = 0.0 ! ! D133 D(51,43,44,49) 58.3163 -DE/DX = 0.0 ! ! D134 D(51,43,44,50) 176.5696 -DE/DX = 0.0 ! ! D135 D(53,43,44,45) 59.3241 -DE/DX = 0.0 ! ! D136 D(53,43,44,49) 178.1868 -DE/DX = 0.0 ! ! D137 D(53,43,44,50) -63.56 -DE/DX = 0.0 ! ! D138 D(42,43,51,52) -179.1213 -DE/DX = 0.0 ! ! D139 D(44,43,51,52) 58.0238 -DE/DX = 0.0 ! ! D140 D(53,43,51,52) -60.8668 -DE/DX = 0.0 ! ! D141 D(43,44,45,46) -161.2392 -DE/DX = 0.0 ! ! D142 D(43,44,45,48) 19.3797 -DE/DX = 0.0 ! ! D143 D(49,44,45,46) 79.0145 -DE/DX = 0.0 ! ! D144 D(49,44,45,48) -100.3666 -DE/DX = 0.0 ! ! D145 D(50,44,45,46) -36.1972 -DE/DX = 0.0 ! ! D146 D(50,44,45,48) 144.4216 -DE/DX = 0.0 ! ! D147 D(44,45,46,47) -178.0624 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 2075 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 11:40:57 2017.